Flat profile: Each sample counts as 0.01 seconds. % cumulative self self total time seconds seconds calls ms/call ms/call name 33.56 20.66 20.66 501 41.24 61.28 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) 32.63 40.75 20.09 606761100 0.00 0.00 ProtoMol::PeriodicBoundaryConditions::minimalDifference(double const&, double const&, double const&, double const&, double const&, double const&, double&) const 29.60 58.97 18.22 501 36.37 56.41 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) 1.02 59.60 0.63 1255005 0.00 0.00 ProtoMol::MTorsionSystemForce::calcTorsion(ProtoMol::PeriodicBoundaryConditions const&, ProtoMol::Torsion const&, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, double&, ProtoMol::ScalarStructure*) 0.76 60.07 0.47 501 0.94 62.45 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) 0.47 60.36 0.29 501 0.58 57.22 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) 0.42 60.62 0.26 842181 0.00 0.00 ProtoMol::AngleSystemForce::calcAngle(ProtoMol::PeriodicBoundaryConditions const&, ProtoMol::Angle const&, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.37 60.85 0.23 10442844 0.00 0.00 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::find(std::pair const&) const 0.32 61.05 0.20 ProtoMol::NonbondedSimpleFullSystemForce >::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.28 61.22 0.18 ProtoMol::CmpCnCnSwitchingFunction::operator()(double&, double&, double) const 0.28 61.39 0.17 ProtoMol::NonbondedSimpleFullSystemForce >::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.10 61.45 0.06 501 0.12 0.12 ProtoMol::BondSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.03 61.47 0.02 1 20.00 23.33 ProtoMol::ModifierMetaRattle::calcError() const 0.02 61.48 0.01 74074 0.00 0.00 ProtoMol::inertiaMomentum(ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*, ProtoMol::Vector3D const&) 0.02 61.49 0.01 14626 0.00 0.00 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) 0.02 61.50 0.01 1522 0.01 0.01 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Integrator const* const&) 0.02 61.51 0.01 1135 0.01 0.01 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, int> const&) 0.02 61.52 0.01 501 0.02 0.02 ProtoMol::ForceGroup::getForces() const 0.02 61.53 0.01 1 10.00 10.00 ProtoMol::angularMomentum(ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*, ProtoMol::Vector3D const&) 0.02 61.54 0.01 ProtoMol::getTimerSeed() 0.02 61.55 0.01 __tcf_0 0.02 61.56 0.01 __tcf_1 0.00 61.56 0.00 247429 0.00 0.00 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) 0.00 61.56 0.00 70948 0.00 0.00 ProtoMol::equalStartNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) 0.00 61.56 0.00 43210 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) 0.00 61.56 0.00 42791 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) 0.00 61.56 0.00 37074 0.00 0.00 ProtoMol::molecularCenterOfMass(std::vector > const&, ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*) 0.00 61.56 0.00 36810 0.00 0.00 char* std::basic_string, std::allocator >::_S_construct(char const*, char const*, std::allocator const&, std::forward_iterator_tag) 0.00 61.56 0.00 30813 0.00 0.00 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) 0.00 61.56 0.00 28186 0.00 0.00 std::vector >::vector(std::vector > const&) 0.00 61.56 0.00 24924 0.00 0.00 ProtoMol::equalNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) 0.00 61.56 0.00 23044 0.00 0.00 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const 0.00 61.56 0.00 20063 0.00 0.00 ProtoMol::mergeString(std::vector, std::allocator >, std::allocator, std::allocator > > > const&) 0.00 61.56 0.00 15702 0.00 0.00 ProtoMol::Report::MyStreamer::operator<<(char) 0.00 61.56 0.00 14227 0.00 0.00 ProtoMol::Value::operator unsigned int() const 0.00 61.56 0.00 14053 0.00 0.00 ProtoMol::toReal(std::basic_string, std::allocator > const&, double&) 0.00 61.56 0.00 13379 0.00 0.00 ProtoMol::toVector3D(std::basic_string, std::allocator > const&, ProtoMol::Vector3D&) 0.00 61.56 0.00 12393 0.00 0.00 void std::sort_heap<__gnu_cxx::__normal_iterator > > >(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 11638 0.00 0.00 ProtoMol::equalWildcard(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) 0.00 61.56 0.00 10698 0.00 0.00 ProtoMol::Value::operator bool() const 0.00 61.56 0.00 10020 0.00 0.00 void std::fill(double*, double*, double const&) 0.00 61.56 0.00 9976 0.00 0.00 ProtoMol::equalBeginNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) 0.00 61.56 0.00 9362 0.00 0.00 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, int const&) 0.00 61.56 0.00 9025 0.00 0.00 std::vector::Int3D, std::allocator::Int3D> >::erase(__gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > >, __gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > >) 0.00 61.56 0.00 7984 0.00 0.00 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) 0.00 61.56 0.00 7841 0.00 0.00 ProtoMol::protomolExit() 0.00 61.56 0.00 7841 0.00 0.00 ProtoMol::protomolEndSerial(bool) 0.00 61.56 0.00 6189 0.00 0.00 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_insert_aux(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) 0.00 61.56 0.00 6020 0.00 0.00 ProtoMol::toInt(std::basic_string, std::allocator > const&, int&) 0.00 61.56 0.00 6016 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::find(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 5543 0.00 0.00 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 5526 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::getType() const 0.00 61.56 0.00 5192 0.00 0.00 ProtoMol::ExclusionPair* std::__uninitialized_fill_n_aux(ProtoMol::ExclusionPair*, unsigned int, ProtoMol::ExclusionPair const&, __false_type) 0.00 61.56 0.00 5162 0.00 0.00 ProtoMol::ExclusionTable::clear() 0.00 61.56 0.00 5045 0.00 0.00 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::insert_unique(std::pair const, ProtoMol::ExclusionClass> const&) 0.00 61.56 0.00 5045 0.00 0.00 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair const, ProtoMol::ExclusionClass> const&) 0.00 61.56 0.00 4736 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 4689 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::getTypeString() const 0.00 61.56 0.00 4610 0.00 0.00 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) 0.00 61.56 0.00 4351 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::lower_bound(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 4059 0.00 0.00 __tcf_0 0.00 61.56 0.00 4020 0.00 0.00 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::TimerStatistic const&) 0.00 61.56 0.00 4009 0.00 0.00 ProtoMol::Timer::start() 0.00 61.56 0.00 3577 0.00 0.00 ProtoMol::File::open(char const*) 0.00 61.56 0.00 3515 0.00 0.00 ProtoMol::Report::allslavesserial(ProtoMol::Report::MyStreamer&) 0.00 61.56 0.00 3505 0.00 0.00 ProtoMol::Report::MyStreamer::operator<<(unsigned short) 0.00 61.56 0.00 3303 0.00 0.00 ProtoMol::randomGaussianNumber(double, double, unsigned int) 0.00 61.56 0.00 3130 0.00 0.00 __gnu_cxx::__normal_iterator > > std::fill_n<__gnu_cxx::__normal_iterator > >, unsigned int, double>(__gnu_cxx::__normal_iterator > >, unsigned int, double const&) 0.00 61.56 0.00 3024 0.00 0.00 ProtoMol::Report::MyStreamer::operator<<(bool) 0.00 61.56 0.00 3016 0.00 0.00 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Timer const&) 0.00 61.56 0.00 3012 0.00 0.00 ProtoMol::TimeForce::getIdNoAlias() const 0.00 61.56 0.00 3006 0.00 0.00 ProtoMol::SystemTimeForce::SystemTimeForce(ProtoMol::Force*) 0.00 61.56 0.00 3006 0.00 0.00 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) 0.00 61.56 0.00 3000 0.00 0.00 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::TimeRep const&) 0.00 61.56 0.00 2894 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::find(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 2729 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::~Holder() 0.00 61.56 0.00 2505 0.00 0.00 std::_Rb_tree, std::pair, std::_Identity >, std::less >, std::allocator > >::insert_unique(std::pair const&) 0.00 61.56 0.00 2440 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 2439 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clone() const 0.00 61.56 0.00 2366 0.00 0.00 ProtoMol::splitRangeArea(unsigned int, unsigned int, unsigned int, std::vector, std::allocator > >&, std::vector, std::allocator > >&) 0.00 61.56 0.00 2172 0.00 0.00 ProtoMol::getBegin(std::basic_string, std::allocator > const&, unsigned int) 0.00 61.56 0.00 2094 0.00 0.00 ProtoMol::PARReader::isKeywordCharmm19(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 2005 0.00 0.00 ProtoMol::Parallel::isolateNode() 0.00 61.56 0.00 1807 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::read(std::basic_istream >&) 0.00 61.56 0.00 1786 0.00 0.00 void std::__adjust_heap<__gnu_cxx::__normal_iterator > >, int, int>(__gnu_cxx::__normal_iterator > >, int, int, int) 0.00 61.56 0.00 1713 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::find(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 1664 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const 0.00 61.56 0.00 1603 0.00 0.00 ProtoMol::atomTypeToSymbolName(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 1504 0.00 0.00 ProtoMol::StandardIntegrator::calculateForces() 0.00 61.56 0.00 1502 0.00 0.01 ProtoMol::computePhiDihedral(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, int) 0.00 61.56 0.00 1410 0.00 0.00 ProtoMol::Value::swap(ProtoMol::Value&) 0.00 61.56 0.00 1354 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const 0.00 61.56 0.00 1354 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) 0.00 61.56 0.00 1310 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const 0.00 61.56 0.00 1310 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) 0.00 61.56 0.00 1178 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const 0.00 61.56 0.00 1127 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::insert_unique(std::pair, std::allocator > const, int> const&) 0.00 61.56 0.00 1106 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) 0.00 61.56 0.00 1104 0.00 0.00 ProtoMol::Value::getDefinitionTypeString() const 0.00 61.56 0.00 1101 0.00 0.00 ProtoMol::PDB::Atom::Atom(std::basic_string, std::allocator >, int, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, int, std::basic_string, std::allocator >, double, double, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, int) 0.00 61.56 0.00 1069 0.00 0.00 ProtoMol::PARReader::isKeywordCharmm28(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 1058 0.00 0.00 ProtoMol::Report::recoverable(ProtoMol::Report::MyStreamer&) 0.00 61.56 0.00 1011 0.00 0.00 ProtoMol::SemiGenericTopology::getBoundingbox(ProtoMol::Vector3DBlock const&, ProtoMol::Vector3D&, ProtoMol::Vector3D&) const 0.00 61.56 0.00 1003 0.00 0.00 ProtoMol::LeapfrogIntegrator::doKickdoDrift() 0.00 61.56 0.00 1003 0.00 0.00 ProtoMol::ShadowHMCIntegrator::ShadowHMCIntegrator(int, double, int, double, bool, double, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) 0.00 61.56 0.00 1002 0.00 0.00 ProtoMol::OutputCache::pressure() const 0.00 61.56 0.00 1000 0.00 0.00 ProtoMol::Integrator::createShadowModifier(int, int) 0.00 61.56 0.00 979 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::getConstraintType() const 0.00 61.56 0.00 977 0.00 0.00 std::map, std::allocator >, ProtoMol::ForceFactoryDetails::ForceType, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::operator[](std::basic_string, std::allocator > const&) 0.00 61.56 0.00 977 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::lower_bound(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 932 0.00 0.00 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) 0.00 61.56 0.00 893 0.00 0.00 ProtoMol::PAR::Dihedral::Dihedral(ProtoMol::PAR::Dihedral const&) 0.00 61.56 0.00 862 0.00 0.00 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() 0.00 61.56 0.00 861 0.00 0.00 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::~Holder() 0.00 61.56 0.00 800 0.00 0.00 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) 0.00 61.56 0.00 760 0.00 0.00 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::clone() const 0.00 61.56 0.00 736 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) 0.00 61.56 0.00 687 0.00 0.00 void std::partial_sort<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > > >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >) 0.00 61.56 0.00 633 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >*) 0.00 61.56 0.00 612 0.00 0.00 ProtoMol::splitString(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 602 0.00 0.00 ProtoMol::removeBeginEndBlanks(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 573 0.00 0.00 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 571 0.00 0.00 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_fill_insert(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > const&) 0.00 61.56 0.00 550 0.00 0.00 void std::fill<__gnu_cxx::__normal_iterator > >, ProtoMol::Value>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, ProtoMol::Value const&) 0.00 61.56 0.00 534 0.00 0.00 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator > >, std::pair, std::allocator >, std::basic_string, std::allocator > >, std::_Identity, std::allocator >, std::basic_string, std::allocator > > >, std::less, std::allocator >, std::basic_string, std::allocator > > >, std::allocator, std::allocator >, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator >, std::basic_string, std::allocator > > >*) 0.00 61.56 0.00 531 0.00 0.00 ProtoMol::ltstrNocaseOp(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) 0.00 61.56 0.00 520 0.00 0.00 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const 0.00 61.56 0.00 515 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 508 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() 0.00 61.56 0.00 506 0.00 0.00 ProtoMol::Report::MyStreamer::operator<<(unsigned long) 0.00 61.56 0.00 506 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const 0.00 61.56 0.00 503 0.00 0.00 ProtoMol::Output::isIdDefined(ProtoMol::Configuration const*) const 0.00 61.56 0.00 502 0.00 0.00 ProtoMol::ScalarStructure::ScalarStructure() 0.00 61.56 0.00 502 0.00 0.00 ProtoMol::Report::MyStreamer::operator<<(signed char) 0.00 61.56 0.00 502 0.00 0.00 ProtoMol::Parallel::resetNext(std::vector > const&) 0.00 61.56 0.00 502 0.00 0.00 ProtoMol::STSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*) const 0.00 61.56 0.00 501 0.00 0.00 ProtoMol::Integrator::preForceModify() 0.00 61.56 0.00 501 0.00 0.01 ProtoMol::Integrator::mediForceModify() 0.00 61.56 0.00 501 0.00 0.00 ProtoMol::Integrator::postDriftOrNextModify() 0.00 61.56 0.00 501 0.00 0.00 ProtoMol::computePressure(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::ScalarStructure const*) 0.00 61.56 0.00 501 0.00 0.52 ProtoMol::AngleSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.00 61.56 0.00 501 0.00 0.00 ProtoMol::OutputCollection::OutputCollection() 0.00 61.56 0.00 501 0.00 1.19 ProtoMol::DihedralSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.00 61.56 0.00 501 0.00 0.07 ProtoMol::ImproperSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.00 61.56 0.00 501 0.00 0.00 ProtoMol::ForceGroup::evaluateSystemForces(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) const 0.00 61.56 0.00 501 0.00 0.00 ProtoMol::Integrator::getIntegratorDefinition() const 0.00 61.56 0.00 501 0.00 0.00 ProtoMol::OutputCache::temperature() const 0.00 61.56 0.00 501 0.00 0.00 ProtoMol::OutputCache::molecularPressure() const 0.00 61.56 0.00 501 0.00 0.00 ProtoMol::OutputCache::brent(double, double, double, double, double&, int, bool) const 0.00 61.56 0.00 500 0.00 0.02 global constructors keyed to _ZN8ProtoMol18LeapfrogIntegrator7keywordE 0.00 61.56 0.00 500 0.00 0.00 ProtoMol::Integrator::postForceModify() 0.00 61.56 0.00 500 0.00 0.00 ProtoMol::Integrator::preDriftOrNextModify() 0.00 61.56 0.00 500 0.00 0.00 ProtoMol::OutputCollection::~OutputCollection() 0.00 61.56 0.00 500 0.00 0.01 ProtoMol::LeapfrogIntegrator::run(int) 0.00 61.56 0.00 500 0.00 0.01 ProtoMol::StandardIntegrator::~StandardIntegrator() 0.00 61.56 0.00 469 0.00 0.00 char* std::basic_string, std::allocator >::_S_construct(char*, char*, std::allocator const&, std::forward_iterator_tag) 0.00 61.56 0.00 469 0.00 0.00 std::basic_string, std::allocator >::basic_string(char*, char*, std::allocator const&) 0.00 61.56 0.00 468 0.00 0.00 __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > > std::__unguarded_partition<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, std::pair >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, std::pair) 0.00 61.56 0.00 460 0.00 0.00 __tcf_1 0.00 61.56 0.00 454 0.00 0.00 ProtoMol::Makeable::getParameters() const 0.00 61.56 0.00 444 0.00 0.00 ProtoMol::tailString(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 438 0.00 0.00 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator >, std::_Identity, std::allocator > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::basic_string, std::allocator > const&) 0.00 61.56 0.00 438 0.00 0.00 void std::__insertion_sort<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, bool (*)(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&)>(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, bool (*)(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&)) 0.00 61.56 0.00 416 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::~Holder() 0.00 61.56 0.00 410 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(ProtoMol::Vector3D&) const 0.00 61.56 0.00 407 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const 0.00 61.56 0.00 406 0.00 0.00 ProtoMol::Grid::Grid() 0.00 61.56 0.00 403 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::clone() const 0.00 61.56 0.00 386 0.00 0.00 ProtoMol::PAR::Dihedral::Dihedral(int, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, double, int, double) 0.00 61.56 0.00 383 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) 0.00 61.56 0.00 382 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) 0.00 61.56 0.00 361 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clone() const 0.00 61.56 0.00 351 0.00 0.00 ProtoMol::PeriodicBoundaryConditions::PeriodicBoundaryConditions() 0.00 61.56 0.00 342 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) 0.00 61.56 0.00 330 0.00 0.00 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) 0.00 61.56 0.00 309 0.00 0.00 ProtoMol::ForceFactoryDetails::splitForceString(std::basic_string, std::allocator > const&) const 0.00 61.56 0.00 309 0.00 0.00 std::basic_string, std::allocator >* std::__uninitialized_fill_n_aux, std::allocator >*, unsigned int, std::basic_string, std::allocator > >(std::basic_string, std::allocator >*, unsigned int, std::basic_string, std::allocator > const&, __false_type) 0.00 61.56 0.00 302 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getConstraintType() const 0.00 61.56 0.00 281 0.00 0.00 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator >, std::_Identity, std::allocator > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > > >::_M_copy(std::_Rb_tree_node, std::allocator > > const*, std::_Rb_tree_node, std::allocator > >*) 0.00 61.56 0.00 279 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const 0.00 61.56 0.00 274 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 249 0.00 0.00 ProtoMol::toString(double) 0.00 61.56 0.00 248 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) 0.00 61.56 0.00 238 0.00 0.00 ProtoMol::NoConstraint::getPrefixId() 0.00 61.56 0.00 238 0.00 0.00 ProtoMol::NoConstraint::getPostfixId() 0.00 61.56 0.00 238 0.00 0.00 ProtoMol::toString(bool) 0.00 61.56 0.00 231 0.00 0.00 std::vector, std::allocator > >::_M_insert_aux(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, std::pair const&) 0.00 61.56 0.00 222 0.00 0.00 ProtoMol::headString(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 218 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, std::basic_string, std::allocator > > >, std::pair, std::allocator > const, std::basic_string, std::allocator > > const&) 0.00 61.56 0.00 218 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_copy(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > > const*, std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) 0.00 61.56 0.00 212 0.00 0.00 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const 0.00 61.56 0.00 206 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 206 0.00 0.00 ProtoMol::Molecule::Molecule(ProtoMol::Molecule const&) 0.00 61.56 0.00 196 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clear() 0.00 61.56 0.00 186 0.00 0.00 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintType() const 0.00 61.56 0.00 184 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::vector >&) const 0.00 61.56 0.00 181 0.00 0.00 ProtoMol::Value::Value(ProtoMol::Vector3D const&) 0.00 61.56 0.00 181 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 173 0.00 0.00 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const 0.00 61.56 0.00 164 0.00 0.00 ProtoMol::Value::Value(ProtoMol::Value const&, ProtoMol::Value::Undefined const*) 0.00 61.56 0.00 162 0.00 0.00 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) 0.00 61.56 0.00 162 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 160 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const 0.00 61.56 0.00 159 0.00 0.00 ProtoMol::FactoryBase::~FactoryBase() 0.00 61.56 0.00 158 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Value const&) 0.00 61.56 0.00 158 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Value>, std::_Select1st, std::allocator > const, ProtoMol::Value> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Value> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Value> >, std::pair, std::allocator > const, ProtoMol::Value> const&) 0.00 61.56 0.00 151 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getTypeString() const 0.00 61.56 0.00 151 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getConstraintTypeString() const 0.00 61.56 0.00 151 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::lower_bound(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 151 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Force const*> >, std::pair, std::allocator > const, ProtoMol::Force const*> const&) 0.00 61.56 0.00 151 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Force const*> const&) 0.00 61.56 0.00 150 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 149 0.00 0.00 ProtoMol::ForceFactoryDetails::splitForceStringSorted(std::basic_string, std::allocator > const&) const 0.00 61.56 0.00 149 0.00 0.00 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Force const* const&) 0.00 61.56 0.00 149 0.00 0.00 std::_Rb_tree, std::less, std::allocator >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, ProtoMol::Force const* const&) 0.00 61.56 0.00 149 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::find(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 148 0.00 0.00 std::vector, std::allocator > >::operator=(std::vector, std::allocator > > const&) 0.00 61.56 0.00 147 0.00 0.01 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) 0.00 61.56 0.00 142 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) 0.00 61.56 0.00 139 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) 0.00 61.56 0.00 139 0.00 0.00 std::_Rb_tree, std::pair, std::_Identity >, std::less >, std::allocator > >::_M_erase(std::_Rb_tree_node >*) 0.00 61.56 0.00 138 0.00 0.00 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator >, std::_Identity, std::allocator > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > > >::_M_erase(std::_Rb_tree_node, std::allocator > >*) 0.00 61.56 0.00 138 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) 0.00 61.56 0.00 130 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const 0.00 61.56 0.00 122 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) 0.00 61.56 0.00 121 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(int) 0.00 61.56 0.00 120 0.00 0.00 ProtoMol::Hermite::Hermite(ProtoMol::Hermite const&) 0.00 61.56 0.00 117 0.00 0.00 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator > >, std::pair, std::allocator >, std::basic_string, std::allocator > >, std::_Identity, std::allocator >, std::basic_string, std::allocator > > >, std::less, std::allocator >, std::basic_string, std::allocator > > >, std::allocator, std::allocator >, std::basic_string, std::allocator > > > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator >, std::basic_string, std::allocator > > const&) 0.00 61.56 0.00 116 0.00 0.00 std::vector >::~vector() 0.00 61.56 0.00 113 0.00 0.00 ProtoMol::SystemForce::~SystemForce() 0.00 61.56 0.00 113 0.00 0.00 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() 0.00 61.56 0.00 113 0.00 0.00 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) 0.00 61.56 0.00 112 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::find(std::basic_string, std::allocator > const&) const 0.00 61.56 0.00 111 0.00 0.00 ProtoMol::Configuration::valid(std::basic_string, std::allocator > const&) const 0.00 61.56 0.00 109 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getConstraintType() const 0.00 61.56 0.00 107 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const 0.00 61.56 0.00 97 0.00 0.00 ProtoMol::Parameter::Parameter() 0.00 61.56 0.00 97 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) 0.00 61.56 0.00 94 0.00 0.00 ProtoMol::Force::Force() 0.00 61.56 0.00 94 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const 0.00 61.56 0.00 92 0.00 0.00 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getTypeString() const 0.00 61.56 0.00 92 0.00 0.00 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintTypeString() const 0.00 61.56 0.00 92 0.00 0.00 void std::__push_heap<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int, std::pair >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int, int, std::pair) 0.00 61.56 0.00 91 0.00 0.00 ProtoMol::SystemForce::SystemForce() 0.00 61.56 0.00 91 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(double) 0.00 61.56 0.00 89 0.00 0.00 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::clear() 0.00 61.56 0.00 85 0.00 0.00 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const 0.00 61.56 0.00 84 0.00 0.00 ProtoMol::Configuration::set(std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) 0.00 61.56 0.00 83 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const 0.00 61.56 0.00 82 0.00 0.00 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) 0.00 61.56 0.00 77 0.00 0.00 ProtoMol::Force::~Force() 0.00 61.56 0.00 75 0.00 0.00 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) 0.00 61.56 0.00 74 0.00 0.00 ProtoMol::CellListEnumerator::CellListEnumerator() 0.00 61.56 0.00 74 0.00 0.00 void std::__final_insertion_sort<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > > >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >) 0.00 61.56 0.00 74 0.00 0.00 __tcf_2 0.00 61.56 0.00 72 0.00 0.00 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() 0.00 61.56 0.00 71 0.00 0.00 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getConstraintType() const 0.00 61.56 0.00 68 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getConstraintType() const 0.00 61.56 0.00 66 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(ProtoMol::Value const&) 0.00 61.56 0.00 66 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const 0.00 61.56 0.00 64 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(std::basic_string, std::allocator >&) const 0.00 61.56 0.00 63 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::set(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 62 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> const&) 0.00 61.56 0.00 60 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::TimeRep const&) 0.00 61.56 0.00 57 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const 0.00 61.56 0.00 57 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::vector >&) const 0.00 61.56 0.00 57 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const 0.00 61.56 0.00 56 0.00 0.00 ProtoMol::Configuration::setText(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) 0.00 61.56 0.00 55 0.00 0.00 ProtoMol::DCDTrajectoryWriter::open(char const*, double, unsigned int, bool) 0.00 61.56 0.00 55 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 54 0.00 0.00 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const 0.00 61.56 0.00 52 0.00 0.00 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const 0.00 61.56 0.00 51 0.00 0.00 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Text const&) 0.00 61.56 0.00 51 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const 0.00 61.56 0.00 50 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const 0.00 61.56 0.00 50 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const 0.00 61.56 0.00 47 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(int) 0.00 61.56 0.00 47 0.00 0.00 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const 0.00 61.56 0.00 47 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) 0.00 61.56 0.00 46 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) 0.00 61.56 0.00 46 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Output const*> const&) 0.00 61.56 0.00 46 0.00 0.00 __gnu_cxx::__normal_iterator > > std::__unguarded_partition<__gnu_cxx::__normal_iterator > >, int>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, int) 0.00 61.56 0.00 45 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) 0.00 61.56 0.00 44 0.00 0.00 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Value const&) 0.00 61.56 0.00 42 0.00 0.00 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const 0.00 61.56 0.00 41 0.00 0.00 ProtoMol::uppercase(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 40 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const 0.00 61.56 0.00 38 0.00 0.00 ProtoMol::Configuration::registerAliases(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) 0.00 61.56 0.00 38 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) 0.00 61.56 0.00 37 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(bool) 0.00 61.56 0.00 37 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(ProtoMol::Vector3D&) const 0.00 61.56 0.00 36 0.00 0.00 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::VacuumBoundaryConditions const*, ProtoMol::CubicCellManager const*) 0.00 61.56 0.00 36 0.00 0.00 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const 0.00 61.56 0.00 35 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::clear() 0.00 61.56 0.00 34 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getTypeString() const 0.00 61.56 0.00 34 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getConstraintTypeString() const 0.00 61.56 0.00 32 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) 0.00 61.56 0.00 32 0.00 0.01 ProtoMol::Configuration::print() const 0.00 61.56 0.00 31 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(std::basic_string, std::allocator >&) const 0.00 61.56 0.00 31 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> const&) 0.00 61.56 0.00 30 0.00 0.00 ProtoMol::Value::set(ProtoMol::Value) 0.00 61.56 0.00 30 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 30 0.00 0.00 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::insert_unique(std::_Rb_tree_iterator const, ProtoMol::ExclusionClass> >, std::pair const, ProtoMol::ExclusionClass> const&) 0.00 61.56 0.00 30 0.00 0.00 ProtoMol::Array* std::__uninitialized_fill_n_aux*, unsigned int, ProtoMol::Array >(ProtoMol::Array*, unsigned int, ProtoMol::Array const&, __false_type) 0.00 61.56 0.00 29 0.00 0.00 ProtoMol::OutputDihedrals::doFinalize(int) 0.00 61.56 0.00 29 0.00 0.00 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) 0.00 61.56 0.00 28 0.00 0.00 ProtoMol::CnSwitchingFunction::CnSwitchingFunction(double, double, double, double) 0.00 61.56 0.00 28 0.00 0.00 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(unsigned int&) const 0.00 61.56 0.00 27 0.00 0.00 std::basic_string, std::allocator > ProtoMol::toString(int) 0.00 61.56 0.00 27 0.00 0.00 ProtoMol::OutputFile::getParameters(std::vector >&) const 0.00 61.56 0.00 27 0.00 0.00 ProtoMol::STSIntegrator::getParameters(std::vector >&) const 0.00 61.56 0.00 27 0.00 0.00 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::get(std::basic_string, std::allocator >&) const 0.00 61.56 0.00 27 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, int> >, std::pair, std::allocator > const, int> const&) 0.00 61.56 0.00 26 0.00 0.00 ProtoMol::Value::read(std::basic_istream >&) 0.00 61.56 0.00 25 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 25 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() 0.00 61.56 0.00 25 0.00 0.00 ProtoMol::Value::Value(double) 0.00 61.56 0.00 25 0.00 0.00 ProtoMol::Report::error(ProtoMol::Report::MyStreamer&) 0.00 61.56 0.00 24 0.00 0.00 ProtoMol::registerTopologyExemplars() 0.00 61.56 0.00 24 0.00 0.00 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Output const* const&) 0.00 61.56 0.00 24 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Output const*> >, std::pair, std::allocator > const, ProtoMol::Output const*> const&) 0.00 61.56 0.00 23 0.00 0.00 ProtoMol::CmpCnCnSwitchingFunction::CmpCnCnSwitchingFunction(double, double, double, double) 0.00 61.56 0.00 23 0.00 0.00 ProtoMol::Report::MyStreamer::operator<<(short) 0.00 61.56 0.00 23 0.00 0.00 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) 0.00 61.56 0.00 23 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::Output const*> const&) 0.00 61.56 0.00 22 0.00 0.00 ProtoMol::OutputBSDL::~OutputBSDL() 0.00 61.56 0.00 22 0.00 0.00 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::init() 0.00 61.56 0.00 22 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Torsion const&) 0.00 61.56 0.00 22 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Integrator const*> >, std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) 0.00 61.56 0.00 21 0.00 0.00 ProtoMol::Timer::operator+=(ProtoMol::TimeRep const&) 0.00 61.56 0.00 21 0.00 0.01 ProtoMol::OutputFactoryDetails::doPrint() const 0.00 61.56 0.00 20 0.00 0.00 ProtoMol::Integrator::~Integrator() 0.00 61.56 0.00 20 0.00 0.00 ProtoMol::MakeableDefinition::MakeableDefinition(ProtoMol::MakeableDefinition const&) 0.00 61.56 0.00 20 0.00 0.00 ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) 0.00 61.56 0.00 20 0.00 0.01 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) 0.00 61.56 0.00 20 0.00 0.00 ProtoMol::toString(ProtoMol::Vector3D const&) 0.00 61.56 0.00 20 0.00 0.00 ProtoMol::Timer::getLapTime() const 0.00 61.56 0.00 20 0.00 0.00 std::vector >, std::allocator > > >::operator=(std::vector >, std::allocator > > > const&) 0.00 61.56 0.00 19 0.00 0.00 ProtoMol::Integrator::adoptPostStepModifier(ProtoMol::Modifier*) 0.00 61.56 0.00 19 0.00 0.00 ProtoMol::StandardIntegrator::initializeForces() 0.00 61.56 0.00 19 0.00 0.00 ProtoMol::registerOutputExemplars() 0.00 61.56 0.00 19 0.00 0.00 ProtoMol::OutputState::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const 0.00 61.56 0.00 19 0.00 0.00 ProtoMol::OutputREMHistoryFile::doMake(std::basic_string, std::allocator >&, std::vector > const&) const 0.00 61.56 0.00 19 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::OutputState::orderParam const&) 0.00 61.56 0.00 19 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) 0.00 61.56 0.00 18 0.00 0.00 global constructors keyed to _ZN8ProtoMol6Output5scopeE 0.00 61.56 0.00 18 0.00 0.00 ProtoMol::OutputFile::flushCache() 0.00 61.56 0.00 18 0.00 0.00 ProtoMol::getUserName() 0.00 61.56 0.00 18 0.00 0.00 ProtoMol::OutputPaulTrap::OutputPaulTrap(std::basic_string, std::allocator > const&, int, int, int, double, double, double, std::basic_string, std::allocator > const&, bool, bool) 0.00 61.56 0.00 18 0.00 0.00 ProtoMol::OutputPaulTrap::~OutputPaulTrap() 0.00 61.56 0.00 18 0.00 0.00 ProtoMol::OutputXYZTrajectoryForce::doInitialize() 0.00 61.56 0.00 18 0.00 0.00 ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const 0.00 61.56 0.00 18 0.00 0.00 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const 0.00 61.56 0.00 18 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) 0.00 61.56 0.00 17 0.00 0.00 ProtoMol::Configuration::defined(std::basic_string, std::allocator > const&) const 0.00 61.56 0.00 17 0.00 0.00 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getType() const 0.00 61.56 0.00 17 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::MakeableDefinition const&) 0.00 61.56 0.00 17 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Atom const&) 0.00 61.56 0.00 16 0.00 0.00 ProtoMol::FactoryBase::~FactoryBase() 0.00 61.56 0.00 16 0.00 0.00 std::basic_string, std::allocator > ProtoMol::toString(unsigned int) 0.00 61.56 0.00 16 0.00 0.00 ProtoMol::MTSIntegrator::getParameters(std::vector >&) const 0.00 61.56 0.00 16 0.00 0.00 std::vector >* std::__uninitialized_fill_n_aux >*, unsigned int, std::vector > >(std::vector >*, unsigned int, std::vector > const&, __false_type) 0.00 61.56 0.00 15 0.00 0.00 ProtoMol::File::~File() 0.00 61.56 0.00 15 0.00 0.00 ProtoMol::Array::resize(unsigned int const (&) [3], double const&, bool) 0.00 61.56 0.00 15 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(bool&) const 0.00 61.56 0.00 15 0.00 0.00 ProtoMol::Hermite* std::__uninitialized_fill_n_aux(ProtoMol::Hermite*, unsigned int, ProtoMol::Hermite const&, __false_type) 0.00 61.56 0.00 14 0.00 0.00 ProtoMol::PeriodicBoundaryConditions::set(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) 0.00 61.56 0.00 14 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::ExclusionPair const&) 0.00 61.56 0.00 14 0.00 0.00 void std::__introsort_loop<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int>(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int) 0.00 61.56 0.00 13 0.00 0.00 ProtoMol::STSIntegrator::doDrift() 0.00 61.56 0.00 13 0.00 0.00 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const 0.00 61.56 0.00 13 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const 0.00 61.56 0.00 13 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::clone() const 0.00 61.56 0.00 13 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Dihedral const&) 0.00 61.56 0.00 12 0.00 0.00 ProtoMol::normalizeString(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 12 0.00 0.00 ProtoMol::Report::dohint(ProtoMol::Report::MyStreamer&) 0.00 61.56 0.00 12 0.00 0.00 ProtoMol::OutputScreen::getParameters(std::vector >&) const 0.00 61.56 0.00 12 0.00 0.00 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::size() const 0.00 61.56 0.00 12 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const 0.00 61.56 0.00 12 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getConstraintType() const 0.00 61.56 0.00 12 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const 0.00 61.56 0.00 12 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const 0.00 61.56 0.00 12 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PDB::Atom const&) 0.00 61.56 0.00 12 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Bond const&) 0.00 61.56 0.00 12 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Angle const&) 0.00 61.56 0.00 12 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Atom const&) 0.00 61.56 0.00 12 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Bond const&) 0.00 61.56 0.00 12 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Angle const&) 0.00 61.56 0.00 12 0.00 0.00 std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > >::_M_insert_aux(__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) 0.00 61.56 0.00 11 0.00 0.00 ProtoMol::CubicCellManager::getParameters(std::vector >&) const 0.00 61.56 0.00 11 0.00 0.00 ProtoMol::SemiGenericTopology::getVolume(ProtoMol::Vector3DBlock const&) const 0.00 61.56 0.00 10 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::find(std::basic_string, std::allocator > const&) const 0.00 61.56 0.00 10 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Angle const&) 0.00 61.56 0.00 10 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Dihedral const&) 0.00 61.56 0.00 10 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 9 0.00 0.00 ProtoMol::OutputFile::OutputFile() 0.00 61.56 0.00 9 0.00 0.00 ProtoMol::OutputFile::~OutputFile() 0.00 61.56 0.00 9 0.00 0.00 ProtoMol::OutputFile::~OutputFile() 0.00 61.56 0.00 9 0.00 0.00 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) 0.00 61.56 0.00 9 0.00 0.00 ProtoMol::Value::Value(double, ProtoMol::Value::Undefined const*) 0.00 61.56 0.00 9 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Bond const&) 0.00 61.56 0.00 9 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Improper const&) 0.00 61.56 0.00 9 0.00 0.00 __gnu_cxx::__normal_iterator > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair>(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair const&, __false_type) 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::ValueTraits, std::allocator > >::empty() 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::MCIntegrator::~MCIntegrator() 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::MTSIntegrator::doDriftOrNextIntegrator() 0.00 61.56 0.00 8 0.00 0.01 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::MakeableDefinition::~MakeableDefinition() 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::LennardJonesParameterTable::resize(int) 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::File::open() 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::Value::Value(bool, ProtoMol::Value::Undefined const*) 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::MTSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) const 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::BondSystemForce::getIdNoAlias() const 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::AngleSystemForce::getIdNoAlias() const 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::PeriodicBoundaryConditions::getParameters(std::vector >&) const 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::Topology::getParameters(std::vector >&) const 0.00 61.56 0.00 8 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Molecule const&) 0.00 61.56 0.00 8 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::find(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::MultiGrid::Interpolation3D* std::__uninitialized_fill_n_aux::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D>(ProtoMol::MultiGrid::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D const&, __false_type) 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::MultiGrid::Interpolation3D* std::__uninitialized_fill_n_aux::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D>(ProtoMol::MultiGrid::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D const&, __false_type) 0.00 61.56 0.00 8 0.00 0.00 ProtoMol::MultiGrid::Interpolation3D* std::__uninitialized_fill_n_aux::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D>(ProtoMol::MultiGrid::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D const&, __false_type) 0.00 61.56 0.00 7 0.00 0.00 ProtoMol::OutputDiffusion::doRunCached(int) 0.00 61.56 0.00 7 0.00 0.00 ProtoMol::SystemTimeForce::SystemTimeForce(ProtoMol::Force*) 0.00 61.56 0.00 7 0.00 0.00 ProtoMol::SystemTimeForce::~SystemTimeForce() 0.00 61.56 0.00 7 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 7 0.00 0.00 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) 0.00 61.56 0.00 7 0.00 0.00 ProtoMol::Value::Value(ProtoMol::Vector3D const&, ProtoMol::Value::Undefined const*) 0.00 61.56 0.00 7 0.00 0.00 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&, ProtoMol::Value::Undefined const*) 0.00 61.56 0.00 7 0.00 0.00 ProtoMol::Report::endr(ProtoMol::Report::MyStreamer&) 0.00 61.56 0.00 7 0.00 0.00 ProtoMol::ForceGroup::evaluateExtendedForces(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) const 0.00 61.56 0.00 7 0.00 0.00 ProtoMol::Configuration::empty(std::basic_string, std::allocator > const&) const 0.00 61.56 0.00 7 0.00 0.00 ProtoMol::DihedralSystemForce::getIdNoAlias() const 0.00 61.56 0.00 7 0.00 0.00 ProtoMol::ImproperSystemForce::getIdNoAlias() const 0.00 61.56 0.00 7 0.00 0.00 ProtoMol::TopologyFactoryDetails::doRegisterHelpText() const 0.00 61.56 0.00 7 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameterSize() const 0.00 61.56 0.00 7 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Improper const&) 0.00 61.56 0.00 7 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Nonbonded const&) 0.00 61.56 0.00 6 0.00 0.00 global constructors keyed to _ZN8ProtoMol11FFTInternalD2Ev 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::FFTComplex::forward() 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::ForceGroup::~ForceGroup() 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::OutputMomentum::OutputMomentum(std::basic_string, std::allocator > const&, int, int, int, double) 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::SystemTimeForce::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::SystemTimeForce::~SystemTimeForce() 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::AbstractEnumType::getEnum(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::OutputFinalXYZPos::OutputFinalXYZPos(std::basic_string, std::allocator > const&, bool) 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::ForceFactoryDetails::make(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::OutputFinalXYZBinVel::doFinalize(int) 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::OutputREMExchangeRate::OutputREMExchangeRate(std::basic_string, std::allocator > const&, int, int, int, double) 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::OutputXYZTrajectoryPos::doInitialize() 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::OutputXYZTrajectoryVel::doInitialize() 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::OutputXYZBinTrajectoryPos::doInitialize() 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::OutputXYZBinTrajectoryVel::doInitialize() 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::Grid::~Grid() 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::set(double) 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::read(std::basic_istream >&) 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::TimeRep::operator-=(ProtoMol::TimeRep const&) 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::Parallel::recv(ProtoMol::Vector3DBlock*, int) 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::TimeForce::doSetParameters(std::basic_string, std::allocator >&, std::vector >) 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::TimeForce::~TimeForce() 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::MCIntegrator::getParameters(std::vector >&) const 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::Configuration::get(std::vector > const&) const 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::BondSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::AngleSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::GravitationForce::getParameters(std::vector >&) const 0.00 61.56 0.00 6 0.00 0.07 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::Force::make(std::basic_string, std::allocator >&, std::vector > const&) const 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(bool&) const 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::Output::make(std::basic_string, std::allocator >&, std::vector > const&) const 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::Makeable::getDefinition() const 0.00 61.56 0.00 6 0.00 0.00 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::TimeRep const&) 0.00 61.56 0.00 6 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::AtomType const&) 0.00 61.56 0.00 6 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Integrator const*> >*) 0.00 61.56 0.00 6 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::GenericTopology const*> >*) 0.00 61.56 0.00 6 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Force const*> >*) 0.00 61.56 0.00 6 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Output const*> >*) 0.00 61.56 0.00 6 0.00 0.00 ProtoMol::MultiGrid::Interpolation3D* std::__uninitialized_fill_n_aux::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D>(ProtoMol::MultiGrid::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D const&, __false_type) 0.00 61.56 0.00 5 0.00 0.00 ProtoMol::NormModeMin::updtConstrainedModes(bool, double) 0.00 61.56 0.00 5 0.00 0.00 ProtoMol::WrapperMetaForce::~WrapperMetaForce() 0.00 61.56 0.00 5 0.00 0.00 ProtoMol::OutputFinalPDBPos::OutputFinalPDBPos(std::basic_string, std::allocator > const&, bool) 0.00 61.56 0.00 5 0.00 0.00 ProtoMol::OutputFinalXYZVel::OutputFinalXYZVel(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 5 0.00 0.00 ProtoMol::LeapfrogIntegrator::updateBeta(double) 0.00 61.56 0.00 5 0.00 0.00 ProtoMol::IntegratorFactoryDetails::IntegratorInput::IntegratorInput(ProtoMol::IntegratorFactoryDetails::IntegratorInput const&) 0.00 61.56 0.00 5 0.00 0.00 ProtoMol::File::~File() 0.00 61.56 0.00 5 0.00 0.00 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::set(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 5 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clear() 0.00 61.56 0.00 5 0.00 0.00 ProtoMol::Writer::Writer(std::_Ios_Openmode) 0.00 61.56 0.00 5 0.00 0.00 ProtoMol::PDBReader::tryFormat() 0.00 61.56 0.00 5 0.00 0.00 ProtoMol::DihedralSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 5 0.00 0.00 ProtoMol::ImproperSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 5 0.00 0.00 ProtoMol::Value::debug() const 0.00 61.56 0.00 5 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 5 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::GenericTopology const*> >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::HessianInt::absSort() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::Vector3DBlock::~Vector3DBlock() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::GenericTopology::~GenericTopology() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::changeDirectory(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::AbstractEnumType::getPossibleValues(std::basic_string, std::allocator >) 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::OutputREMExchangeRate::doFinalize(int) 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::Array, 3u>::resize(unsigned int const (&) [3], std::pair const&, bool) 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(unsigned int) 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::MultiGrid::MultiGrid() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::MultiGrid::~MultiGrid() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::MultiGrid::MultiGrid() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::MultiGrid::~MultiGrid() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::MultiGrid::MultiGrid() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::MultiGrid::~MultiGrid() 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::OutputTemperatures::getParameters(std::vector >&) const 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::MagneticDipoleForce::getParameters(std::vector >&) const 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::SemiGenericTopology::getDefaults(ProtoMol::Vector3DBlock const&) const 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::OutputXYZTrajectoryVel::getParameters(std::vector >&) const 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::RangeSwitchingFunction::getParameters(std::vector >&) const 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::RangeSwitchingFunction::getParameters(std::vector >&) const 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::OutputXYZTrajectoryForce::getParameters(std::vector >&) const 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const 0.00 61.56 0.00 4 0.00 0.00 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(double&) const 0.00 61.56 0.00 4 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::EquilibriumMOLLYIntegrator::HydrogenBond const&) 0.00 61.56 0.00 4 0.00 0.00 std::_Rb_tree, std::_Select1st >, std::less, std::allocator > >::find(ProtoMol::BSplineMOLLYIntegrator::BondIndex const&) 0.00 61.56 0.00 4 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) 0.00 61.56 0.00 4 0.00 0.00 void std::__introsort_loop<__gnu_cxx::__normal_iterator > >, int>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, int) 0.00 61.56 0.00 3 0.00 0.00 global constructors keyed to _ZN8ProtoMol20OutputREMHistoryFile7keywordE 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::MCIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::Vector3DBlock::resize(unsigned int, ProtoMol::Vector3D) 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::DLMCIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::ExclusionTable::add(int, int, ProtoMol::ExclusionClass) 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::ExclusionTable::~ExclusionTable() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::randomVelocity(double, ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock*, unsigned int) 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::BondSystemForce::~BondSystemForce() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::AngleSystemForce::~AngleSystemForce() 0.00 61.56 0.00 3 0.00 0.01 ProtoMol::WrapperMetaForce::WrapperMetaForce(std::basic_string, std::allocator >, bool, ProtoMol::Force*, std::basic_string, std::allocator >, ProtoMol::Force*, std::basic_string, std::allocator >) 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::OutputDCDTrajectory::doRun(int) 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::PaulTrapExtendedForce::PaulTrapExtendedForce() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::ArrayCellListStructure::ArrayCellListStructure() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::BSplineMOLLYIntegrator::calculateMOLLYForcesBonded() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::ElectricFieldSystemForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::NoseNVTLeapfrogIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::CoulombEwaldRealTableForce::CoulombEwaldRealTableForce() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::CoulombEwaldRealTableForce::~CoulombEwaldRealTableForce() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::UniversalSwitchingFunction::~UniversalSwitchingFunction() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::registerIntegratorExemplars() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::ExternalMagneticFieldExtendedForce::ExternalMagneticFieldExtendedForce(ProtoMol::Vector3D const&) 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::File::File(std::_Ios_Openmode) 0.00 61.56 0.00 3 0.00 0.00 void ProtoMol::Force::setParameter(std::basic_string, std::allocator >&, unsigned int, int) 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::init() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::clear() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::IMDElf::send_coords(ProtoMol::Vector3DBlock const&) 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::Reader::Reader(std::_Ios_Openmode, std::basic_string, std::allocator > const&) 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::MultiGrid::MultiGrid() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::MultiGrid::~MultiGrid() 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::OutputBSDL::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::OutputState::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::OutputEnergies::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::OutputPaulTrap::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::BondSystemForce::getParameterSize() const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::OutputDihedrals::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::AngleSystemForce::getParameterSize() const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::HapticSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::OutputFinalPDBPos::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::OutputFinalXYZPos::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::OutputFinalXYZVel::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::OutputPDBFramePos::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::ReducedHessCoulomb::operator()(double, double, double, double, ProtoMol::Vector3D const&, ProtoMol::GenericTopology const*, int, int, double, double, ProtoMol::Matrix3by3 const&, ProtoMol::ExclusionClass) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::OutputDCDTrajectory::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::OutputFinalXYZBinPos::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::OutputFinalXYZBinVel::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::FrictionExtendedForce::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::OutputXYZTrajectoryPos::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::OutputXYZBinTrajectoryPos::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::OutputXYZBinTrajectoryVel::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::EquilibriumMOLLYIntegrator::luDcmp(double (&) [4][4], int, int (&) [4], double&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::Force::makeTimeForce(ProtoMol::Force*) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::get(std::basic_string, std::allocator >&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(int&) const 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::Topology::getParameters(std::vector >&) const 0.00 61.56 0.00 3 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Vector3DBlock const&) 0.00 61.56 0.00 3 0.00 0.00 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::Value const&) 0.00 61.56 0.00 3 0.00 0.00 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) 0.00 61.56 0.00 3 0.00 0.00 std::_Rb_tree, std::less, std::allocator >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, ProtoMol::Integrator const* const&) 0.00 61.56 0.00 3 0.00 0.00 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::GenericTopology const* const&) 0.00 61.56 0.00 3 0.00 0.00 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) 0.00 61.56 0.00 3 0.00 0.00 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) 0.00 61.56 0.00 3 0.00 0.00 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) 0.00 61.56 0.00 3 0.00 0.00 __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > >(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > const&, __false_type) 0.00 61.56 0.00 3 0.00 0.00 ProtoMol::Value* std::__uninitialized_fill_n_aux(ProtoMol::Value*, unsigned int, ProtoMol::Value const&, __false_type) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OutputState::doFinalize(int) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OutputState::~OutputState() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::CompareForce::preprocess(unsigned int) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Configuration::set(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::ExclusionTable::optimize() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OneAtomPairTwo::getId() 0.00 61.56 0.00 2 0.00 0.01 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.01 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.01 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OutputMomentum::doRunCached(int) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OutputPaulTrap::OutputPaulTrap(std::basic_string, std::allocator > const&, int, int, int, double, double, double, std::basic_string, std::allocator > const&, bool, bool) 0.00 61.56 0.00 2 0.00 5.00 ProtoMol::linearMomentum(ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::GenericTopology::GenericTopology() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::LookUpTableBase, 6u, double>::LookUpTableBase(double, double, int, ProtoMol::CoulombMultiGridDirectTableForceBase::LookUpValues const&, ProtoMol::CutoffSwitchingFunction const&, unsigned int) 0.00 61.56 0.00 2 0.00 0.01 ProtoMol::WrapperMetaForce::WrapperMetaForce(std::basic_string, std::allocator >, bool, ProtoMol::Force*, std::basic_string, std::allocator >) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OutputFinalPDBPos::~OutputFinalPDBPos() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OutputFinalXYZPos::~OutputFinalXYZPos() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::PaulTrapIntegrator::PaulTrapIntegrator() 0.00 61.56 0.00 2 0.00 0.04 ProtoMol::ConfigurationReader::read(ProtoMol::Configuration&) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::DihedralSystemForce::~DihedralSystemForce() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::ImproperSystemForce::~ImproperSystemForce() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::PLeapfrogIntegrator::PLeapfrogIntegrator(double, ProtoMol::ForceGroup*) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::ShadowHMCIntegrator::ShadowHMCIntegrator(int, double, int, double, bool, double, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OutputFinalXYZBinPos::~OutputFinalXYZBinPos() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::DMDLeapfrogIntegrator::DMDLeapfrogIntegrator(double, int, double, double, int, ProtoMol::ForceGroup*) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::DihedralHMCIntegrator::~DihedralHMCIntegrator() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::BSplineMOLLYIntegrator::~BSplineMOLLYIntegrator() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::LangevinImpulseIntegrator::fluctuationLI() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::UniversalSwitchingFunction::UniversalSwitchingFunction() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::ModifierPostForceThermostat::doExecute() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::PAR::PAR() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::PAR::~PAR() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::PSF::PSF() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::File::File(std::_Ios_Openmode, std::basic_string, std::allocator > const&) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(unsigned int) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::~Holder() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(std::vector > const&) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(unsigned int) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(int) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(double) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Reader::Reader(std::_Ios_Openmode, std::basic_string, std::allocator > const&) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::toUInt(std::basic_string, std::allocator > const&, unsigned int&) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Force const*) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Force* ProtoMol::Makeable::copy(ProtoMol::Force*) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Parallel::finalize() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::toString(std::vector > const&) 0.00 61.56 0.00 2 0.00 2.15 ProtoMol::PARReader::read(ProtoMol::PAR&) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::PDBReader::~PDBReader() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::PSFReader::tryFormat() 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Vector3D const&) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::operator>>(ProtoMol::InputPosVel&, ProtoMol::Vector3DBlock&) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::operator>>(ProtoMol::InputPosVel&, ProtoMol::XYZ&) 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::HessianInt::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::CGMinimizer::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NormModeInt::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NormModeMin::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::BBKIntegrator::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Vector3DBlock::boundingbox(ProtoMol::Vector3D&, ProtoMol::Vector3D&) const 0.00 61.56 0.00 2 0.00 0.01 ProtoMol::GenericTopology::make(std::basic_string, std::allocator >&, std::vector > const&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::CubicCellManager::initialize(ProtoMol::ArrayCellListStructure&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, bool) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::ModifierAveraging::doPrint() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::C2SwitchingFunction::hessian(ProtoMol::Vector3D const&, double) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::DihedralSystemForce::getParameterSize() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::ImproperSystemForce::getParameterSize() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::MagneticDipoleForce::operator()(double&, double&, double, double, ProtoMol::Vector3D&, ProtoMol::GenericTopology const*, int, int, ProtoMol::ExclusionClass) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NPTVerletIntegrator::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::SemiGenericTopology::checkMoleculePairDistances(ProtoMol::Vector3DBlock const&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::ShadowHMCIntegrator::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.01 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.01 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.01 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> > >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.06 ProtoMol::OutputFactoryDetails::doRegisterHelpText() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::DMDLeapfrogIntegrator::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::DihedralHMCIntegrator::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::OutputREMExchangeRate::doMake(std::basic_string, std::allocator >&, std::vector > const&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::PaulTrapExtendedForce::doMake(std::basic_string, std::allocator >&, std::vector >) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::BSplineMOLLYIntegrator::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::TopologyFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::HarmDihedralSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::HarmDihedralSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::ElectricFieldSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.01 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::LangevinImpulseIntegrator::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NoseNVTLeapfrogIntegrator::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::ExternalGravitationSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameterSize() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameterSize() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::MagneticDipoleMirrorSystemForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::ExternalMagneticFieldExtendedForce::getParameters(std::vector >&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintType() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(double&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(unsigned int&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Value::getString() const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Makeable::checkParameters(std::vector > const&) const 0.00 61.56 0.00 2 0.00 0.00 ProtoMol::Topology::getIdNoAlias() const 0.00 61.56 0.00 2 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 2 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 2 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) 0.00 61.56 0.00 2 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) 0.00 61.56 0.00 2 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::Force const*> const&) 0.00 61.56 0.00 2 0.00 0.00 void std::fill<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > >(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) 0.00 61.56 0.00 2 0.00 0.00 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 2 0.00 0.00 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 2 0.00 0.00 __tcf_0 0.00 61.56 0.00 2 0.00 0.00 __tcf_0 0.00 61.56 0.00 2 0.00 0.00 __tcf_1 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol11BSplineEnum3strE 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol12CoulombForce7keywordE 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol12ParallelEnum3strE 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol13ExclusionEnum3strE 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol14ThermostatEnum3strE 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol15InputPosVelEnum3strE 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol17LennardJonesForce7keywordE 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol19ConstraintValueEnum3strE 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol21InputOutputIdentifier7keywordE 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol22registerForceExemplarsEPKNS_15GenericTopologyE 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol23ModifierMetaRattleShakeC2Edii 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol26LennardJonesTableForceBase7keywordE 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol28registerForceExemplarsBondedEPKNS_26PeriodicBoundaryConditionsE 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol28registerForceExemplarsCutoffEPKNS_26PeriodicBoundaryConditionsEPKNS_16CubicCellManagerE 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol36CoulombMultiGridDirectTableForceBase7keywordE 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol3PAR9Nonbonded26SIGMA_CHARMM19_TO_CHARMM28E 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to _ZN8ProtoMol9ValueEnum3strE 0.00 61.56 0.00 1 0.00 0.00 global constructors keyed to main 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ForceGroup::uncache() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ForceGroup::~ForceGroup() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::HessianInt::TorsionHess(ProtoMol::Torsion const&, double*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::HessianInt::outputDiagHess() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::HessianInt::~HessianInt() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Integrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Integrator::postStepModify() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Integrator::adoptPostForceModifier(ProtoMol::Modifier*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Integrator::deleteInternalModifiers() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Integrator::forward() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Integrator::uncache() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Integrator::backward() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Integrator::Integrator() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Matrix3by3::Matrix3by3(double, double, double, double, double, double, double, double, double) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::MollyForce::~MollyForce() 0.00 61.56 0.00 1 0.00 0.01 ProtoMol::OutputBSDL::~OutputBSDL() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::CGMinimizer::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::CGMinimizer::~CGMinimizer() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::FactoryBase::~FactoryBase() 0.00 61.56 0.00 1 0.00 0.01 ProtoMol::FactoryBase::~FactoryBase() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NormModeInt::vector3DBlockTOvect(ProtoMol::Vector3DBlock*, double*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NormModeInt::~NormModeInt() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputCache::OutputCache() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputCache::~OutputCache() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputState::doRunCached(int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputState::~OutputState() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::MCIntegrator::~MCIntegrator() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::MCIntegrator::~MCIntegrator() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputScreen::doInitialize() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputScreen::doRun(int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputScreen::~OutputScreen() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::XYZBinWriter::open(std::basic_string, std::allocator > const&, bool, unsigned int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::centerOfMass(ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::BBKIntegrator::doFirstHalfKick() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ExtendedForce::addToForceGroup(ProtoMol::ForceGroup*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::HMCIntegrator::run(int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::MTSIntegrator::MTSIntegrator(int, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::STSIntegrator::STSIntegrator(double, ProtoMol::ForceGroup*) 0.00 61.56 0.00 1 0.00 10.87 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ExclusionTable::resize(int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ModifierRattle::doExecute() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ModifierShadow::Aij(unsigned int, unsigned int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>::getId() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputEnergies::doRunCached(int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputPaulTrap::OutputPaulTrap() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputPaulTrap::~OutputPaulTrap() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::buildCellLists(ProtoMol::Topology const*, ProtoMol::Vector3DBlock const*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::GenericTopology::GenericTopology(double, ProtoMol::AbstractEnumType const&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::MOLLYIntegrator::addModifierBeforeInitialize() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputDiffusion::doInitialize() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputDihedrals::doRunCached(int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputDihedrals::~OutputDihedrals() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ScalarStructure::intoAdd(ProtoMol::ScalarStructure const&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::SystemTimeForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::reducedHessBond(double const&, double const&, double const&, double const&, double const&, double const&, double, double) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::AbstractEnumType::getEnum(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::AbstractEnumType::getEnum(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::CubicCellManager::make(std::basic_string, std::allocator >&, std::vector >) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputCollection::OutputCollection() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ReducedHessAngle::evaluate(double const&, double const&, double const&, double const&, double const&, double const&, double const&, double const&, double const&, double, double, bool) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::parseCommandLine(int, char**, ProtoMol::Configuration const*, void (*)(ProtoMol::GenericTopology const*)) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ExtendedTimeForce::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ExtendedTimeForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ExtendedTimeForce::ExtendedTimeForce(ProtoMol::Force*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ExtendedTimeForce::~ExtendedTimeForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::HapticSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::HapticSystemForce::~HapticSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ImpulseIntegrator::updateBeta(double) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputFinalPDBPos::OutputFinalPDBPos() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputFinalXYZPos::OutputFinalXYZPos() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputFinalXYZVel::OutputFinalXYZVel() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputFinalXYZVel::~OutputFinalXYZVel() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputPDBFramePos::OutputPDBFramePos(std::basic_string, std::allocator > const&, int, bool) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputPDBFramePos::~OutputPDBFramePos() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::PaulTrapIntegrator::~PaulTrapIntegrator() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::SystemCompareForce::SystemCompareForce(ProtoMol::Force*, ProtoMol::CompareForce*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::SystemCompareForce::~SystemCompareForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ConfigurationReader::open(char const*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ConfigurationReader::~ConfigurationReader() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ConfigurationReader::~ConfigurationReader() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ForceFactoryDetails::~ForceFactoryDetails() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::MagneticDipoleForce::MagneticDipoleForce(double, double, double, double, double, double, double, double) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::MagneticDipoleForce::MagneticDipoleForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::MagneticDipoleForce::MagneticDipoleForce(double, double, double, double, double, double, double, double) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NPTVerletIntegrator::PostForceThermostat() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NPTVerletIntegrator::NPTVerletIntegrator(double, double, double, double, double, double, ProtoMol::ForceGroup*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputDCDTrajectory::doInitialize() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputDCDTrajectory::OutputDCDTrajectory(std::basic_string, std::allocator > const&, int, bool) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::PLeapfrogIntegrator::doHalfDrift() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::PLeapfrogIntegrator::PLeapfrogIntegrator(double, ProtoMol::ForceGroup*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::PLeapfrogIntegrator::~PLeapfrogIntegrator() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::PLeapfrogIntegrator::~PLeapfrogIntegrator() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::SemiGenericTopology::rescaleVolume(double) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ShadowHMCIntegrator::saveValues() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::XYZTrajectoryWriter::XYZTrajectoryWriter(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::buildExclusionTable(ProtoMol::GenericTopology*, ProtoMol::AbstractEnumType const&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ExtendedCompareForce::~ExtendedCompareForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::~NonbondedCutoffForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputFactoryDetails::makeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputFactoryDetails::registerAllExemplarsConfiguration(ProtoMol::Configuration*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputFinalXYZBinPos::doFinalize(int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputFinalXYZBinVel::~OutputFinalXYZBinVel() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputREMHistoryFile::doFinalize(int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::randomGaussianNumber(unsigned int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::DMDLeapfrogIntegrator::doHalfKickVhat() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::DihedralHMCIntegrator::restoreValues() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::DihedralHMCIntegrator::run(int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::DihedralHMCIntegrator::~DihedralHMCIntegrator() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::FrictionExtendedForce::~FrictionExtendedForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::PaulTrapExtendedForce::initialize(ProtoMol::GenericTopology const*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::BSplineMOLLYIntegrator::calculateMOLLYForcesHBonded() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputXYZTrajectoryPos::doRun(int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputXYZTrajectoryPos::OutputXYZTrajectoryPos(std::basic_string, std::allocator > const&, int, bool) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputXYZTrajectoryVel::doRun(int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputXYZTrajectoryVel::OutputXYZTrajectoryVel(std::basic_string, std::allocator > const&, int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) 0.00 61.56 0.00 1 0.00 0.82 ProtoMol::registerForceExemplars(ProtoMol::GenericTopology const*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::HarmDihedralSystemForce::~HarmDihedralSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ModifierNPTShakeDetails::doExecute() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::IntegratorFactoryDetails::IntegratorFactoryDetails() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ModifierNPTRattleDetails::doExecute() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ModifierNPTRattleDetails::ModifierNPTRattleDetails(double, int, int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForceBase::~NonbondedCutoffForceBase() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::~NonbondedFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputXYZTrajectoryForce::doRun(int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputXYZTrajectoryForce::OutputXYZTrajectoryForce(std::basic_string, std::allocator > const&, int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ModifierPostForceBarostat::~ModifierPostForceBarostat() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> >::~NonbondedCutoffMollyForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> >::~NonbondedCutoffMollyForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NoseNVTLeapfrogIntegrator::addModifierAfterInitialize() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputXYZBinTrajectoryPos::doRun(int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputXYZBinTrajectoryPos::OutputXYZBinTrajectoryPos(std::basic_string, std::allocator > const&, int, bool) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputXYZBinTrajectoryVel::doRun(int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputXYZBinTrajectoryVel::OutputXYZBinTrajectoryVel(std::basic_string, std::allocator > const&, int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::EquilibriumMOLLYIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::EquilibriumMOLLYIntegrator::~EquilibriumMOLLYIntegrator() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::PeriodicBoundaryConditions::make(std::basic_string, std::allocator >&, std::vector >) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::PeriodicBoundaryConditions::PeriodicBoundaryConditions() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::PeriodicBoundaryConditions::PeriodicBoundaryConditions(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) 0.00 61.56 0.00 1 0.00 0.07 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.02 ProtoMol::registerForceExemplarsOther(ProtoMol::VacuumBoundaryConditions const*, ProtoMol::CubicCellManager const*) 0.00 61.56 0.00 1 0.00 0.01 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*) 0.00 61.56 0.00 1 0.00 0.05 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) 0.00 61.56 0.00 1 0.00 0.03 ProtoMol::registerForceExemplarsBonded(ProtoMol::PeriodicBoundaryConditions const*) 0.00 61.56 0.00 1 0.00 0.37 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::shortRangeTerm(ProtoMol::Topology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, double&, ProtoMol::ScalarStructure*, unsigned int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::SphericalRestraintSystemForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::SphericalRestraintSystemForce::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ExternalGravitationSystemForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ExternalGravitationSystemForce::~ExternalGravitationSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::uncache() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::uncache() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::uncache() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.12 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ExternalMagneticFieldExtendedForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ExternalMagneticFieldExtendedForce::ExternalMagneticFieldExtendedForce() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ExternalMagneticFieldExtendedForce::~ExternalMagneticFieldExtendedForce() 0.00 61.56 0.00 1 0.00 0.14 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::IMD::imd_handshake(void*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::rtod(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Stack::addElement(unsigned int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Timer::Timer() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() 0.00 61.56 0.00 1 0.00 0.02 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::read(std::basic_istream >&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::init() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(unsigned int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::read(std::basic_istream >&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::read(std::basic_istream >&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Value(ProtoMol::Value const&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Value, std::allocator >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >(std::basic_string, std::allocator > const&, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> const&, ProtoMol::Value::Undefined const*) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::IMDElf::~IMDElf() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Report::MyStreamer::setAllNodes(bool) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::iSGPAR::~iSGPAR() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::BSpline::BSpline(ProtoMol::BSpline const&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Factory::~Factory() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Factory::~Factory() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Factory::~Factory() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Factory::~Factory() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Hermite::~Hermite() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::TimeRep::TimeRep(double, double, double) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::TimeRep::operator+=(ProtoMol::TimeRep const&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Constant::print() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Modifier::doInitialize() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Parallel::setPipeSize(int) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Parallel::init(int&, char**&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Parallel::setMode(ProtoMol::AbstractEnumType) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Parallel::Parallel() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Parallel::Parallel() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::PARReader::open(ProtoMol::PAR::CharmmTypeEnum) 0.00 61.56 0.00 1 0.00 2.15 ProtoMol::PARReader::open() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::PARReader::tryFormat() 0.00 61.56 0.00 1 0.00 0.01 ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::PSFReader::read(ProtoMol::PSF&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::PSFReader::~PSFReader() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::XYZReader::tryFormat() 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::XYZWriter::write(ProtoMol::Vector3DBlock const&, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::operator==(ProtoMol::Value const&, ProtoMol::Value const&) 0.00 61.56 0.00 1 0.00 0.01 ProtoMol::operator>>(ProtoMol::PDBReader&, ProtoMol::XYZ&) 0.00 61.56 0.00 1 0.00 0.02 ProtoMol::ForceGroup::getDefinition(std::vector >&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Integrator::getIntegratorDefinitionAll() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputBSDL::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputBSDL::view(ProtoMol::Vector3DBlock const*) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputCache::temperatureForWater() const 0.00 61.56 0.00 1 0.00 0.01 ProtoMol::OutputScreen::doMake(std::basic_string, std::allocator >&, std::vector > const&) const 0.00 61.56 0.00 1 0.00 0.12 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ExtendedForce::makeTimeForce(ProtoMol::Force*) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::DLMCIntegrator::doMake(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::BondSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::BondSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::AngleSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::AngleSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputFinalPDBPos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputFinalXYZPos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputFinalXYZVel::doMake(std::basic_string, std::allocator >&, std::vector > const&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputPDBFramePos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputTemperatures::doMake(std::basic_string, std::allocator >&, std::vector > const&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::C1SwitchingFunction::hessian(ProtoMol::Vector3D const&, double) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::DihedralSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::DihedralSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const 0.00 61.56 0.00 1 0.00 1.63 ProtoMol::ForceFactoryDetails::updateCache() const 0.00 61.56 0.00 1 0.00 2.04 ProtoMol::ForceFactoryDetails::doPrint() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ImproperSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ImproperSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputDCDTrajectory::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::SemiGenericTopology::minimalDifference(double const&, double const&, double const&, double const&, double const&, double const&) const 0.00 61.56 0.00 1 0.00 0.01 ProtoMol::IntegratorDefinition::print() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::getIdNoAlias() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const 0.00 61.56 0.00 1 0.00 0.02 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const 0.00 61.56 0.00 1 0.00 0.09 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const 0.00 61.56 0.00 1 0.00 0.07 ProtoMol::OutputFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputFinalXYZBinPos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputFinalXYZBinVel::doMake(std::basic_string, std::allocator >&, std::vector > const&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputREMHistoryFile::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputXYZTrajectoryPos::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const 0.00 61.56 0.00 1 0.00 0.01 ProtoMol::TopologyFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const 0.00 61.56 0.00 1 0.00 0.02 ProtoMol::TopologyFactoryDetails::doPrint() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::HarmDihedralSystemForce::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ReducedHessLennardJones::operator()(double, double, double, double, ProtoMol::Vector3D const&, ProtoMol::GenericTopology const*, int, int, double, double, ProtoMol::Matrix3by3 const&, ProtoMol::ExclusionClass) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::IntegratorFactoryDetails::doRegisterHelpText() const 0.00 61.56 0.00 1 0.00 0.23 ProtoMol::IntegratorFactoryDetails::doPrint() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedFullSystemForce >::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputXYZBinTrajectoryPos::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::OutputXYZBinTrajectoryVel::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::PeriodicBoundaryConditions::getDefaults(ProtoMol::Vector3DBlock const&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::PeriodicBoundaryConditions::minimalPosition(double const&, double const&, double const&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::PeriodicBoundaryConditions::minimalDifference(double const&, double const&, double const&, double const&, double const&, double const&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::ModifierPostForceThermostat::doPrint() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::doMake(std::basic_string, std::allocator >&, std::vector >) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::doMake(std::basic_string, std::allocator >&, std::vector >) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::MagneticDipoleMirrorSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Force::makeCompareForce(ProtoMol::Force*, ProtoMol::CompareForce*) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Timer::getTime() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getTypeString() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintTypeString() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::clone() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getType() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(double&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(double&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(unsigned int&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Output::getScope() const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::TimeRep::operator-(ProtoMol::TimeRep const&) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Makeable::checkParameterTypes(std::vector > const&) const 0.00 61.56 0.00 1 0.00 0.01 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::Topology::doMake(std::basic_string, std::allocator >&, std::vector >) const 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::AngleInfo::getBond(unsigned int) const 0.00 61.56 0.00 1 0.00 0.00 std::deque >::clear() 0.00 61.56 0.00 1 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::CompareForce::CompareError const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::IntegratorDefinition const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Ngrp const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::operator=(std::vector > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > >::_M_fill_insert(__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) 0.00 61.56 0.00 1 0.00 0.00 std::vector, std::allocator >, std::allocator, std::allocator > > >::erase(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >) 0.00 61.56 0.00 1 0.00 0.00 std::vector, std::allocator > >::erase(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >) 0.00 61.56 0.00 1 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Value>, std::_Select1st, std::allocator > const, ProtoMol::Value> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Value> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Value> >*) 0.00 61.56 0.00 1 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::HelpText>, std::_Select1st, std::allocator > const, ProtoMol::HelpText> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::HelpText> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::HelpText> >*) 0.00 61.56 0.00 1 0.00 0.00 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::find(std::basic_string, std::allocator > const&) 0.00 61.56 0.00 1 0.00 0.00 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::lower_bound(std::pair const&) 0.00 61.56 0.00 1 0.00 0.00 std::_Rb_tree, std::_Select1st >, std::less, std::allocator > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair const&) 0.00 61.56 0.00 1 0.00 0.00 void std::__push_heap<__gnu_cxx::__normal_iterator > >, int, ProtoMol::Vector3D, bool (*)(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&)>(__gnu_cxx::__normal_iterator > >, int, int, ProtoMol::Vector3D, bool (*)(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&)) 0.00 61.56 0.00 1 0.00 0.00 __gnu_cxx::__normal_iterator > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput>(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput const&, __false_type) 0.00 61.56 0.00 1 0.00 0.00 __gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > >(__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&, __false_type) 0.00 61.56 0.00 1 0.00 0.00 ProtoMol::TimeRep* std::__uninitialized_fill_n_aux(ProtoMol::TimeRep*, unsigned int, ProtoMol::TimeRep const&, __false_type) 0.00 61.56 0.00 1 0.00 0.00 std::vector, std::allocator >, std::allocator, std::allocator > > >* std::__uninitialized_fill_n_aux, std::allocator >, std::allocator, std::allocator > > >*, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > >(std::vector, std::allocator >, std::allocator, std::allocator > > >*, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&, __false_type) 0.00 61.56 0.00 1 0.00 0.00 std::vector >* std::__uninitialized_fill_n_aux >*, unsigned int, std::vector > >(std::vector >*, unsigned int, std::vector > const&, __false_type) 0.00 61.56 0.00 1 0.00 0.00 std::vector >* std::__uninitialized_fill_n_aux >*, unsigned int, std::vector > >(std::vector >*, unsigned int, std::vector > const&, __false_type) 0.00 61.56 0.00 1 0.00 0.00 void std::fill<__gnu_cxx::__normal_iterator > >, ProtoMol::ExclusionPair>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, ProtoMol::ExclusionPair const&) 0.00 61.56 0.00 1 0.00 0.00 float* std::fill_n(float*, unsigned int, float const&) 0.00 61.56 0.00 1 0.00 0.00 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameterSize() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::uncache() 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::uncache() 0.00 61.56 0.00 1 0.00 0.00 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::uncache() 0.00 61.56 0.00 1 0.00 0.00 __tcf_0 0.00 61.56 0.00 1 0.00 0.00 __tcf_0 0.00 61.56 0.00 1 0.00 0.00 __tcf_0 0.00 61.56 0.00 1 0.00 0.00 __tcf_0 0.00 61.56 0.00 1 0.00 0.00 __tcf_0 0.00 61.56 0.00 1 0.00 0.00 __tcf_0 0.00 61.56 0.00 1 0.00 0.00 __tcf_0 0.00 61.56 0.00 1 0.00 0.00 __tcf_0 0.00 61.56 0.00 1 0.00 0.00 __tcf_1 0.00 61.56 0.00 1 0.00 0.00 __tcf_1 0.00 61.56 0.00 1 0.00 0.00 __tcf_4 0.00 61.56 0.00 1 0.00 0.00 radix2f_ % the percentage of the total running time of the time program used by this function. cumulative a running sum of the number of seconds accounted seconds for by this function and those listed above it. self the number of seconds accounted for by this seconds function alone. This is the major sort for this listing. calls the number of times this function was invoked, if this function is profiled, else blank. self the average number of milliseconds spent in this ms/call function per call, if this function is profiled, else blank. total the average number of milliseconds spent in this ms/call function and its descendents per call, if this function is profiled, else blank. name the name of the function. This is the minor sort for this listing. The index shows the location of the function in the gprof listing. If the index is in parenthesis it shows where it would appear in the gprof listing if it were to be printed. Call graph (explanation follows) granularity: each sample hit covers 2 byte(s) for 0.02% of 61.56 seconds index % time self children called name [1] 98.9 0.00 60.91 global constructors keyed to _ZN8ProtoMol15SystemTimeForceC2EPNS_5ForceE [1] 0.47 30.82 501/501 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [2] 0.29 28.38 501/501 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [4] 0.00 0.60 501/501 ProtoMol::DihedralSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [8] 0.00 0.26 501/501 ProtoMol::AngleSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [10] 0.06 0.00 501/501 ProtoMol::BondSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [15] 0.00 0.03 501/501 ProtoMol::ImproperSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [17] ----------------------------------------------- 0.47 30.82 501/501 global constructors keyed to _ZN8ProtoMol15SystemTimeForceC2EPNS_5ForceE [1] [2] 50.8 0.47 30.82 501 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [2] 20.66 10.04 501/501 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [3] 0.12 0.00 5221422/10442844 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::find(std::pair const&) const [11] ----------------------------------------------- 20.66 10.04 501/501 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [2] [3] 49.9 20.66 10.04 501 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [3] 10.04 0.00 303380550/606761100 ProtoMol::PeriodicBoundaryConditions::minimalDifference(double const&, double const&, double const&, double const&, double const&, double const&, double&) const [6] ----------------------------------------------- 0.29 28.38 501/501 global constructors keyed to _ZN8ProtoMol15SystemTimeForceC2EPNS_5ForceE [1] [4] 46.6 0.29 28.38 501 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [4] 18.22 10.04 501/501 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [5] 0.12 0.00 5221422/10442844 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::find(std::pair const&) const [11] ----------------------------------------------- 18.22 10.04 501/501 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [4] [5] 45.9 18.22 10.04 501 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [5] 10.04 0.00 303380550/606761100 ProtoMol::PeriodicBoundaryConditions::minimalDifference(double const&, double const&, double const&, double const&, double const&, double const&, double&) const [6] ----------------------------------------------- 10.04 0.00 303380550/606761100 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [5] 10.04 0.00 303380550/606761100 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [3] [6] 32.6 20.09 0.00 606761100 ProtoMol::PeriodicBoundaryConditions::minimalDifference(double const&, double const&, double const&, double const&, double const&, double const&, double&) const [6] ----------------------------------------------- 0.03 0.00 69639/1255005 ProtoMol::ImproperSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [17] 0.60 0.00 1185366/1255005 ProtoMol::DihedralSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [8] [7] 1.0 0.63 0.00 1255005 ProtoMol::MTorsionSystemForce::calcTorsion(ProtoMol::PeriodicBoundaryConditions const&, ProtoMol::Torsion const&, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, double&, ProtoMol::ScalarStructure*) [7] ----------------------------------------------- 0.00 0.60 501/501 global constructors keyed to _ZN8ProtoMol15SystemTimeForceC2EPNS_5ForceE [1] [8] 1.0 0.00 0.60 501 ProtoMol::DihedralSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [8] 0.60 0.00 1185366/1255005 ProtoMol::MTorsionSystemForce::calcTorsion(ProtoMol::PeriodicBoundaryConditions const&, ProtoMol::Torsion const&, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, double&, ProtoMol::ScalarStructure*) [7] ----------------------------------------------- 0.26 0.00 842181/842181 ProtoMol::AngleSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [10] [9] 0.4 0.26 0.00 842181 ProtoMol::AngleSystemForce::calcAngle(ProtoMol::PeriodicBoundaryConditions const&, ProtoMol::Angle const&, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [9] ----------------------------------------------- 0.00 0.26 501/501 global constructors keyed to _ZN8ProtoMol15SystemTimeForceC2EPNS_5ForceE [1] [10] 0.4 0.00 0.26 501 ProtoMol::AngleSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [10] 0.26 0.00 842181/842181 ProtoMol::AngleSystemForce::calcAngle(ProtoMol::PeriodicBoundaryConditions const&, ProtoMol::Angle const&, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [9] ----------------------------------------------- 0.12 0.00 5221422/10442844 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [4] 0.12 0.00 5221422/10442844 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [2] [11] 0.4 0.23 0.00 10442844 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::find(std::pair const&) const [11] ----------------------------------------------- [12] 0.3 0.20 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [12] ----------------------------------------------- [13] 0.3 0.18 0.00 ProtoMol::CmpCnCnSwitchingFunction::operator()(double&, double&, double) const [13] ----------------------------------------------- [14] 0.3 0.17 0.00 ProtoMol::NonbondedSimpleFullSystemForce >::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [14] ----------------------------------------------- 0.06 0.00 501/501 global constructors keyed to _ZN8ProtoMol15SystemTimeForceC2EPNS_5ForceE [1] [15] 0.1 0.06 0.00 501 ProtoMol::BondSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [15] ----------------------------------------------- [16] 0.1 0.00 0.04 main [16] 0.00 0.01 1/1 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] 0.00 0.01 2/2 ProtoMol::linearMomentum(ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*) [27] 0.00 0.01 500/500 global constructors keyed to _ZN8ProtoMol18LeapfrogIntegrator7keywordE [33] 0.00 0.00 1/1 ProtoMol::PARReader::open() [42] 0.00 0.00 1/2 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] 0.00 0.00 1/1 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 501/501 ProtoMol::OutputCollection::OutputCollection() [46] 0.00 0.00 1/1 ProtoMol::registerForceExemplars(ProtoMol::GenericTopology const*) [49] 0.00 0.00 1/1 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 1/1 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 2/2 ProtoMol::OutputFactoryDetails::doRegisterHelpText() const [64] 0.00 0.00 10/32 ProtoMol::Configuration::print() const [58] 0.00 0.00 1/1 ProtoMol::TopologyFactoryDetails::doPrint() const [77] 0.00 0.00 2/2 ProtoMol::operator>>(ProtoMol::InputPosVel&, ProtoMol::Vector3DBlock&) [102] 0.00 0.00 1/1 ProtoMol::OutputBSDL::~OutputBSDL() [111] 0.00 0.00 1/1 ProtoMol::IntegratorDefinition::print() const [118] 0.00 0.00 1/1 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [122] 0.00 0.00 1/1522 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Integrator const* const&) [23] 0.00 0.00 2/1076 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [281] 0.00 0.00 2/1076 ProtoMol::OutputFactoryDetails::doPrint() const [59] 0.00 0.00 1/1 ProtoMol::OutputCollection::OutputCollection() [220] 0.00 0.00 1/1076 ProtoMol::registerOutputExemplars() [628] 0.00 0.00 1/1076 ProtoMol::registerTopologyExemplars() [609] 0.00 0.00 1/1076 ProtoMol::registerIntegratorExemplars() [123] 0.00 0.00 1/1076 ProtoMol::IntegratorFactoryDetails::IntegratorInput::IntegratorInput(ProtoMol::IntegratorFactoryDetails::IntegratorInput const&) [763] 0.00 0.00 1/1076 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1/1076 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 1/26 ProtoMol::Value::read(std::basic_istream >&) [74] 0.00 0.00 51/84 ProtoMol::Configuration::set(std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [276] 0.00 0.00 1/2 ProtoMol::Configuration::set(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [275] 0.00 0.00 4/6 ProtoMol::Configuration::get(std::vector > const&) const [280] 0.00 0.00 6/11112 ProtoMol::File::open(char const*) [383] 0.00 0.00 1/1 ProtoMol::Integrator::getIntegratorDefinitionAll() const [283] 0.00 0.00 1/11112 ProtoMol::ConfigurationReader::read(ProtoMol::Configuration&) [67] 0.00 0.00 1/11112 ProtoMol::PSFReader::tryFormat() [910] 0.00 0.00 1/11112 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Atom const&) [644] 0.00 0.00 1/502 ProtoMol::STSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*) const [213] 0.00 0.00 1/1504 ProtoMol::StandardIntegrator::calculateForces() [284] 0.00 0.00 1/2 ProtoMol::DMDLeapfrogIntegrator::DMDLeapfrogIntegrator(double, int, double, double, int, ProtoMol::ForceGroup*) [297] 0.00 0.00 1/5 ProtoMol::NormModeMin::updtConstrainedModes(bool, double) [293] 0.00 0.00 1/5 ProtoMol::LeapfrogIntegrator::updateBeta(double) [294] 0.00 0.00 3/1003 ProtoMol::LeapfrogIntegrator::doKickdoDrift() [287] 0.00 0.00 503/4020 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::TimerStatistic const&) [381] 0.00 0.00 502/4009 ProtoMol::Timer::start() [382] 0.00 0.00 500/500 ProtoMol::OutputCollection::~OutputCollection() [454] 0.00 0.00 500/500 ProtoMol::Integrator::postForceModify() [452] 0.00 0.00 74/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 63/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] 0.00 0.00 61/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 38/1058 ProtoMol::Report::recoverable(ProtoMol::Report::MyStreamer&) [418] 0.00 0.00 38/162 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] 0.00 0.00 38/38 ProtoMol::Configuration::registerAliases(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [581] 0.00 0.00 25/25 ProtoMol::Report::error(ProtoMol::Report::MyStreamer&) [608] 0.00 0.00 24/30 ProtoMol::Value::set(ProtoMol::Value) [593] 0.00 0.00 21/44 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Value const&) [577] 0.00 0.00 10/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 9/56 ProtoMol::Configuration::setText(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [561] 0.00 0.00 8/8 ProtoMol::ValueTraits, std::allocator > >::empty() [687] 0.00 0.00 7/7 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&, ProtoMol::Value::Undefined const*) [711] 0.00 0.00 6/3515 ProtoMol::Report::allslavesserial(ProtoMol::Report::MyStreamer&) [384] 0.00 0.00 5/5 ProtoMol::Value::debug() const [770] 0.00 0.00 5/5 ProtoMol::WrapperMetaForce::~WrapperMetaForce() [760] 0.00 0.00 5/20 ProtoMol::Timer::getLapTime() const [624] 0.00 0.00 4/23 ProtoMol::Report::MyStreamer::operator<<(short) [613] 0.00 0.00 4/50 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [568] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 3/3 ProtoMol::Vector3DBlock::resize(unsigned int, ProtoMol::Vector3D) [809] 0.00 0.00 3/3 ProtoMol::randomVelocity(double, ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock*, unsigned int) [813] 0.00 0.00 3/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] 0.00 0.00 3/248 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [479] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 2/506 ProtoMol::Report::MyStreamer::operator<<(unsigned long) [440] 0.00 0.00 2/2 __tcf_1 [1127] 0.00 0.00 2/2 ProtoMol::operator>>(ProtoMol::InputPosVel&, ProtoMol::XYZ&) [912] 0.00 0.00 2/212 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [487] 0.00 0.00 2/5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] 0.00 0.00 2/2 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Vector3D const&) [911] 0.00 0.00 2/502 ProtoMol::Report::MyStreamer::operator<<(signed char) [443] 0.00 0.00 2/2 ProtoMol::Topology::getIdNoAlias() const [1116] 0.00 0.00 2/6 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::GenericTopology const*> >*) [756] 0.00 0.00 2/6 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Integrator const*> >*) [755] 0.00 0.00 2/6 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Force const*> >*) [757] 0.00 0.00 2/6 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Output const*> >*) [758] 0.00 0.00 2/10 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::find(std::basic_string, std::allocator > const&) const [675] 0.00 0.00 2/97 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [532] 0.00 0.00 1/1 ProtoMol::Parallel::init(int&, char**&) [1510] 0.00 0.00 1/1 ProtoMol::Value::Value, std::allocator >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >(std::basic_string, std::allocator > const&, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> const&, ProtoMol::Value::Undefined const*) [1494] 0.00 0.00 1/1 ProtoMol::rtod(std::vector > const&) [1483] 0.00 0.00 1/1 ProtoMol::FactoryBase::~FactoryBase() [1160] 0.00 0.00 1/1 ProtoMol::parseCommandLine(int, char**, ProtoMol::Configuration const*, void (*)(ProtoMol::GenericTopology const*)) [1196] 0.00 0.00 1/1 ProtoMol::ConfigurationReader::~ConfigurationReader() [1215] 0.00 0.00 1/1 ProtoMol::ConfigurationReader::open(char const*) [1214] 0.00 0.00 1/18 ProtoMol::getUserName() [635] 0.00 0.00 1/1 ProtoMol::Parallel::setMode(ProtoMol::AbstractEnumType) [1511] 0.00 0.00 1/1 ProtoMol::AbstractEnumType::getEnum(std::basic_string, std::allocator > const&) [1193] 0.00 0.00 1/2 ProtoMol::Parallel::finalize() [907] 0.00 0.00 1/2005 ProtoMol::Parallel::isolateNode() [402] 0.00 0.00 1/1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(int) [1491] 0.00 0.00 1/1 ProtoMol::randomGaussianNumber(unsigned int) [1238] 0.00 0.00 1/1 ProtoMol::Parallel::setPipeSize(int) [1509] 0.00 0.00 1/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 1/5 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::set(std::basic_string, std::allocator > const&) [765] 0.00 0.00 1/17 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getType() const [642] 0.00 0.00 1/8 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [699] 0.00 0.00 1/2 ProtoMol::PSF::PSF() [894] 0.00 0.00 1/1069 ProtoMol::PARReader::isKeywordCharmm28(std::basic_string, std::allocator > const&) [417] 0.00 0.00 1/2 ProtoMol::PAR::PAR() [892] 0.00 0.00 1/37 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(bool) [583] 0.00 0.00 1/2 ProtoMol::SemiGenericTopology::checkMoleculePairDistances(ProtoMol::Vector3DBlock const&) const [926] 0.00 0.00 1/1 ProtoMol::ScalarStructure::intoAdd(ProtoMol::ScalarStructure const&) [1189] 0.00 0.00 1/1 ProtoMol::TimeRep::operator-(ProtoMol::TimeRep const&) const [1657] 0.00 0.00 1/1 ProtoMol::TimeRep::TimeRep(double, double, double) [1505] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1681] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1683] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1684] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1689] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1695] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1697] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1691] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1693] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1699] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1687] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1666] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1668] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1674] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1676] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1678] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1672] 0.00 0.00 1/1 std::vector >::operator=(std::vector > const&) [1670] 0.00 0.00 1/1 ProtoMol::SemiGenericTopology::rescaleVolume(double) [1227] 0.00 0.00 1/3 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [866] 0.00 0.00 1/1 ProtoMol::ShadowHMCIntegrator::saveValues() [1228] 0.00 0.00 1/1 ProtoMol::PaulTrapIntegrator::~PaulTrapIntegrator() [1210] 0.00 0.00 1/1 ProtoMol::PLeapfrogIntegrator::doHalfDrift() [1224] 0.00 0.00 1/1 ProtoMol::PLeapfrogIntegrator::~PLeapfrogIntegrator() [1226] 0.00 0.00 1/1 ProtoMol::NormModeInt::vector3DBlockTOvect(ProtoMol::Vector3DBlock*, double*) [1161] 0.00 0.00 1/1 ProtoMol::ModifierPostForceThermostat::doPrint() const [1631] 0.00 0.00 1/1 ProtoMol::Integrator::backward() [1155] 0.00 0.00 1/1 ProtoMol::HessianInt::~HessianInt() [1149] 0.00 0.00 1/4 ProtoMol::HessianInt::absSort() [773] 0.00 0.00 1/1 ProtoMol::EquilibriumMOLLYIntegrator::~EquilibriumMOLLYIntegrator() [1277] 0.00 0.00 1/1 ProtoMol::DMDLeapfrogIntegrator::doHalfKickVhat() [1239] 0.00 0.00 1/1 ProtoMol::CGMinimizer::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1159] 0.00 0.00 1/2 ProtoMol::BSplineMOLLYIntegrator::~BSplineMOLLYIntegrator() [887] 0.00 0.00 1/3 ProtoMol::BSplineMOLLYIntegrator::calculateMOLLYForcesBonded() [818] 0.00 0.00 1/1 ProtoMol::DihedralHMCIntegrator::~DihedralHMCIntegrator() [1242] 0.00 0.00 1/3 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [863] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1312] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1344] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1288] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1304] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::uncache() [1469] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1746] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1411] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1286] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::getKeyword() const [1640] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1284] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::getKeyword() const [1642] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::uncache() [1761] 0.00 0.00 1/1 ProtoMol::NonbondedFullSystemForce >::getKeyword() const [1624] 0.00 0.00 1/1 ProtoMol::NonbondedFullSystemForce >::getKeyword() const [1623] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1290] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1306] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::getParameterSize() const [1634] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1369] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1368] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1372] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1729] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1384] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1378] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1380] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1426] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1370] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1752] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1751] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1356] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1417] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1414] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1353] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1366] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1357] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1744] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1408] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1396] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1405] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1423] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1420] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1745] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1402] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1755] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1754] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1753] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1337] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1324] 0.00 0.00 1/1 ProtoMol::NonbondedFullSystemForce >::getKeyword() const [1625] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1347] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1361] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1371] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1376] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1343] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1758] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1757] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1756] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1741] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1355] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1318] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1748] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1747] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1386] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1388] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1382] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1358] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1367] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1365] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1375] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1364] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1393] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1399] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1354] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1750] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1749] 0.00 0.00 1/1 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1722] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1349] 0.00 0.00 1/2 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1082] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::uncache() [1760] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1633] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1740] 0.00 0.00 1/1 ProtoMol::NonbondedFullSystemForce >::getKeyword() const [1621] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1308] 0.00 0.00 1/2 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1084] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1351] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1735] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1314] 0.00 0.00 1/1 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1725] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1736] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getKeyword() const [1643] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1742] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [1267] 0.00 0.00 1/1 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1723] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1310] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1341] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1280] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1326] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1363] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1743] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1316] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1635] 0.00 0.00 1/1 ProtoMol::HapticSystemForce::~HapticSystemForce() [1202] 0.00 0.00 1/6 ProtoMol::GravitationForce::getParameters(std::vector >&) const [747] 0.00 0.00 1/1 ProtoMol::HarmDihedralSystemForce::~HarmDihedralSystemForce() [1251] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1636] 0.00 0.00 1/1 ProtoMol::NonbondedFullSystemForce >::getKeyword() const [1622] 0.00 0.00 1/1 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1724] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::uncache() [1759] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1737] 0.00 0.00 1/1 ProtoMol::Force::makeCompareForce(ProtoMol::Force*, ProtoMol::CompareForce*) const [1645] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1348] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::uncache() [1464] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1294] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [1278] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1298] 0.00 0.00 1/1 ProtoMol::ExternalMagneticFieldExtendedForce::ExternalMagneticFieldExtendedForce() [1480] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1739] 0.00 0.00 1/3 ProtoMol::BondSystemForce::~BondSystemForce() [814] 0.00 0.00 1/3 ProtoMol::AngleSystemForce::~AngleSystemForce() [815] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::uncache() [1470] 0.00 0.00 1/2 ProtoMol::ImproperSystemForce::~ImproperSystemForce() [882] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1738] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1333] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1329] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1331] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1320] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1641] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1346] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1300] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1302] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1322] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1335] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1282] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1339] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1730] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1342] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1638] 0.00 0.00 1/2 ProtoMol::DihedralSystemForce::~DihedralSystemForce() [881] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1327] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1352] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1296] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1350] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1374] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1373] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1345] 0.00 0.00 1/3 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [867] 0.00 0.00 1/1 ProtoMol::OutputXYZBinTrajectoryVel::OutputXYZBinTrajectoryVel(std::basic_string, std::allocator > const&, int) [1275] 0.00 0.00 1/1 ProtoMol::OutputTemperatures::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1532] 0.00 0.00 1/1 ProtoMol::OutputXYZTrajectoryPos::OutputXYZTrajectoryPos(std::basic_string, std::allocator > const&, int, bool) [1247] 0.00 0.00 1/1 ProtoMol::OutputState::~OutputState() [1166] 0.00 0.00 1/1 ProtoMol::OutputREMHistoryFile::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1616] 0.00 0.00 1/1 ProtoMol::OutputXYZTrajectoryForce::OutputXYZTrajectoryForce(std::basic_string, std::allocator > const&, int) [1265] 0.00 0.00 1/4 ProtoMol::OutputREMExchangeRate::doFinalize(int) [779] 0.00 0.00 1/1 ProtoMol::OutputPDBFramePos::OutputPDBFramePos(std::basic_string, std::allocator > const&, int, bool) [1208] 0.00 0.00 1/1 ProtoMol::OutputXYZTrajectoryVel::OutputXYZTrajectoryVel(std::basic_string, std::allocator > const&, int) [1249] 0.00 0.00 1/1 ProtoMol::OutputXYZBinTrajectoryPos::OutputXYZBinTrajectoryPos(std::basic_string, std::allocator > const&, int, bool) [1273] 0.00 0.00 1/2 ProtoMol::OutputREMExchangeRate::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1001] 0.00 0.00 1/18 ProtoMol::OutputPaulTrap::OutputPaulTrap(std::basic_string, std::allocator > const&, int, int, int, double, double, double, std::basic_string, std::allocator > const&, bool, bool) [636] 0.00 0.00 1/6 ProtoMol::OutputFinalXYZBinVel::doFinalize(int) [730] 0.00 0.00 1/1 ProtoMol::OutputDihedrals::~OutputDihedrals() [1188] 0.00 0.00 1/1 ProtoMol::OutputFinalPDBPos::OutputFinalPDBPos() [1204] 0.00 0.00 1/2 ProtoMol::OutputMomentum::doRunCached(int) [875] 0.00 0.00 1/1 ProtoMol::OutputFinalXYZVel::OutputFinalXYZVel() [1206] 0.00 0.00 1/29 ProtoMol::OutputDihedrals::doFinalize(int) [597] 0.00 0.00 1/1 ProtoMol::OutputFinalXYZPos::OutputFinalXYZPos() [1205] 0.00 0.00 1/1 ProtoMol::OutputDCDTrajectory::OutputDCDTrajectory(std::basic_string, std::allocator > const&, int, bool) [1223] 0.00 0.00 1/2 ProtoMol::OutputState::~OutputState() [872] 0.00 0.00 1/3 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [868] 0.00 0.00 1/502 ProtoMol::Parallel::resetNext(std::vector > const&) [444] 0.00 0.00 1/1 __tcf_0 [1762] 0.00 0.00 1/1 ProtoMol::Parallel::Parallel() [1512] 0.00 0.00 1/130 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [518] 0.00 0.00 1/85 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [541] 0.00 0.00 1/57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [558] 0.00 0.00 1/17 ProtoMol::Configuration::defined(std::basic_string, std::allocator > const&) const [641] 0.00 0.00 1/1011 ProtoMol::SemiGenericTopology::getBoundingbox(ProtoMol::Vector3DBlock const&, ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [419] 0.00 0.00 1/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] 0.00 0.00 1/1 ProtoMol::PSFReader::~PSFReader() [1515] 0.00 0.00 1/1 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Value>, std::_Select1st, std::allocator > const, ProtoMol::Value> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Value> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Value> >*) [1708] ----------------------------------------------- 0.00 0.03 501/501 global constructors keyed to _ZN8ProtoMol15SystemTimeForceC2EPNS_5ForceE [1] [17] 0.1 0.00 0.03 501 ProtoMol::ImproperSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [17] 0.03 0.00 69639/1255005 ProtoMol::MTorsionSystemForce::calcTorsion(ProtoMol::PeriodicBoundaryConditions const&, ProtoMol::Torsion const&, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, double&, ProtoMol::ScalarStructure*) [7] ----------------------------------------------- 1 _fini [18] [18] 0.0 0.00 0.02 0+1 _fini [18] 0.02 0.00 1/1 ProtoMol::ModifierMetaRattle::calcError() const [19] 0.00 0.00 1/1 ProtoMol::FactoryBase::~FactoryBase() [113] 0.00 0.00 1/1003 ProtoMol::ShadowHMCIntegrator::ShadowHMCIntegrator(int, double, int, double, bool, double, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) [35] 0.00 0.00 1/1076 ProtoMol::IntegratorFactoryDetails::IntegratorInput::IntegratorInput(ProtoMol::IntegratorFactoryDetails::IntegratorInput const&) [763] 0.00 0.00 1/1076 ProtoMol::OutputFactoryDetails::doPrint() const [59] 0.00 0.00 1/1076 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1/3 ProtoMol::OutputDCDTrajectory::doRun(int) [219] 0.00 0.00 1/11112 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [364] 0.00 0.00 1/11112 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Atom const&) [644] 0.00 0.00 1/2 ProtoMol::LangevinImpulseIntegrator::fluctuationLI() [298] 0.00 0.00 1/5 ProtoMol::LeapfrogIntegrator::updateBeta(double) [294] 0.00 0.00 1/5 ProtoMol::NormModeMin::updtConstrainedModes(bool, double) [293] 0.00 0.00 3/3 ProtoMol::ReducedHessCoulomb::operator()(double, double, double, double, ProtoMol::Vector3D const&, ProtoMol::GenericTopology const*, int, int, double, double, ProtoMol::Matrix3by3 const&, ProtoMol::ExclusionClass) const [848] 0.00 0.00 2/2 ProtoMol::CompareForce::preprocess(unsigned int) [873] 0.00 0.00 2/2 ProtoMol::C2SwitchingFunction::hessian(ProtoMol::Vector3D const&, double) const [921] 0.00 0.00 2/28 ProtoMol::CnSwitchingFunction::CnSwitchingFunction(double, double, double, double) [599] 0.00 0.00 2/23 ProtoMol::CmpCnCnSwitchingFunction::CmpCnCnSwitchingFunction(double, double, double, double) [612] 0.00 0.00 2/2 ProtoMol::CubicCellManager::initialize(ProtoMol::ArrayCellListStructure&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, bool) const [919] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 1/1 global constructors keyed to main [1145] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol22registerForceExemplarsEPKNS_15GenericTopologyE [1137] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol28registerForceExemplarsBondedEPKNS_26PeriodicBoundaryConditionsE [1140] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol28registerForceExemplarsCutoffEPKNS_26PeriodicBoundaryConditionsEPKNS_16CubicCellManagerE [1141] 0.00 0.00 1/1 ProtoMol::PeriodicBoundaryConditions::minimalPosition(double const&, double const&, double const&) const [1629] 0.00 0.00 1/1 ProtoMol::PeriodicBoundaryConditions::minimalDifference(double const&, double const&, double const&, double const&, double const&, double const&) const [1630] 0.00 0.00 1/1 ProtoMol::MollyForce::~MollyForce() [1158] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() [1463] 0.00 0.00 1/3 std::_Rb_tree, std::less, std::allocator >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, ProtoMol::Integrator const* const&) [864] 0.00 0.00 1/24 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Output const* const&) [610] 0.00 0.00 1/4 ProtoMol::GenericTopology::~GenericTopology() [775] 0.00 0.00 1/309 std::basic_string, std::allocator >* std::__uninitialized_fill_n_aux, std::allocator >*, unsigned int, std::basic_string, std::allocator > >(std::basic_string, std::allocator >*, unsigned int, std::basic_string, std::allocator > const&, __false_type) [473] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol15InputPosVelEnum3strE [1133] 0.00 0.00 1/1 ProtoMol::IntegratorFactoryDetails::doRegisterHelpText() const [1620] 0.00 0.00 1/1 ProtoMol::OutputBSDL::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1519] 0.00 0.00 1/1 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::find(std::basic_string, std::allocator > const&) [1710] 0.00 0.00 1/2 ProtoMol::PAR::~PAR() [893] 0.00 0.00 1/7 ProtoMol::OutputDiffusion::doRunCached(int) [706] 0.00 0.00 1/29 ProtoMol::OutputDihedrals::doFinalize(int) [597] 0.00 0.00 1/20 std::vector >, std::allocator > > >::operator=(std::vector >, std::allocator > > > const&) [625] 0.00 0.00 1/159 ProtoMol::FactoryBase::~FactoryBase() [500] 0.00 0.00 1/1 ProtoMol::OutputFinalXYZBinPos::doFinalize(int) [1235] 0.00 0.00 1/2 ProtoMol::OutputFinalXYZBinPos::~OutputFinalXYZBinPos() [885] 0.00 0.00 1/1 ProtoMol::OutputFinalXYZBinVel::~OutputFinalXYZBinVel() [1236] 0.00 0.00 1/2 ProtoMol::OutputFinalXYZPos::~OutputFinalXYZPos() [879] 0.00 0.00 1/2 ProtoMol::OutputFinalPDBPos::~OutputFinalPDBPos() [878] 0.00 0.00 1/1 ProtoMol::OutputFinalXYZVel::~OutputFinalXYZVel() [1207] 0.00 0.00 1/2 ProtoMol::OutputPaulTrap::OutputPaulTrap(std::basic_string, std::allocator > const&, int, int, int, double, double, double, std::basic_string, std::allocator > const&, bool, bool) [876] 0.00 0.00 1/1 ProtoMol::OutputPaulTrap::~OutputPaulTrap() [1182] 0.00 0.00 1/1 ProtoMol::OutputPDBFramePos::~OutputPDBFramePos() [1209] 0.00 0.00 1/1 ProtoMol::OutputREMHistoryFile::doFinalize(int) [1237] 0.00 0.00 1/1 ProtoMol::OutputScreen::doRun(int) [1169] 0.00 0.00 1/1 ProtoMol::OutputScreen::~OutputScreen() [1170] 0.00 0.00 1/19 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::OutputState::orderParam const&) [631] 0.00 0.00 1/1 ProtoMol::OutputXYZTrajectoryForce::doRun(int) [1264] 0.00 0.00 1/1 ProtoMol::OutputXYZTrajectoryPos::doRun(int) [1246] 0.00 0.00 1/1 ProtoMol::OutputXYZTrajectoryVel::doRun(int) [1248] 0.00 0.00 1/1 ProtoMol::OutputXYZBinTrajectoryPos::doRun(int) [1272] 0.00 0.00 1/1 ProtoMol::OutputXYZBinTrajectoryVel::doRun(int) [1274] 0.00 0.00 1/7 ProtoMol::TopologyFactoryDetails::doRegisterHelpText() const [717] 0.00 0.00 1/4351 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::lower_bound(std::basic_string, std::allocator > const&) [379] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol21InputOutputIdentifier7keywordE [1136] 0.00 0.00 1/1 std::vector, std::allocator >, std::allocator, std::allocator > > >* std::__uninitialized_fill_n_aux, std::allocator >, std::allocator, std::allocator > > >*, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > >(std::vector, std::allocator >, std::allocator, std::allocator > > >*, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&, __false_type) [1717] 0.00 0.00 1/1 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::HelpText>, std::_Select1st, std::allocator > const, ProtoMol::HelpText> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::HelpText> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::HelpText> >*) [1709] 0.00 0.00 1/1 ProtoMol::BSplineMOLLYIntegrator::calculateMOLLYForcesHBonded() [1245] 0.00 0.00 1/1 ProtoMol::AbstractEnumType::getEnum(std::basic_string, std::allocator > const&) [1192] 0.00 0.00 1/1 ProtoMol::DLMCIntegrator::doMake(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) const [1523] 0.00 0.00 1/3 void ProtoMol::Force::setParameter(std::basic_string, std::allocator >&, unsigned int, int) [829] 0.00 0.00 1/1 ProtoMol::DihedralHMCIntegrator::restoreValues() [1240] 0.00 0.00 1/3 ProtoMol::EquilibriumMOLLYIntegrator::luDcmp(double (&) [4][4], int, int (&) [4], double&) const [856] 0.00 0.00 1/4 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::EquilibriumMOLLYIntegrator::HydrogenBond const&) [803] 0.00 0.00 1/4 ProtoMol::HessianInt::absSort() [773] 0.00 0.00 1/3 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::init() [830] 0.00 0.00 1/1 ProtoMol::Integrator::uncache() [1154] 0.00 0.00 1/8 ProtoMol::MakeableDefinition::~MakeableDefinition() [690] 0.00 0.00 1/1 ProtoMol::MCIntegrator::~MCIntegrator() [1167] 0.00 0.00 1/1 ProtoMol::MOLLYIntegrator::addModifierBeforeInitialize() [1185] 0.00 0.00 1/1 ProtoMol::MTSIntegrator::MTSIntegrator(int, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) [1175] 0.00 0.00 1/1 ProtoMol::ModifierRattle::doExecute() [1178] 0.00 0.00 1/1 ProtoMol::ModifierShadow::Aij(unsigned int, unsigned int) [1179] 0.00 0.00 1/1 std::deque >::clear() [1661] 0.00 0.00 1/1 ProtoMol::NPTVerletIntegrator::NPTVerletIntegrator(double, double, double, double, double, double, ProtoMol::ForceGroup*) [1221] 0.00 0.00 1/1 ProtoMol::ModifierPostForceBarostat::~ModifierPostForceBarostat() [1266] 0.00 0.00 1/1 ProtoMol::NoseNVTLeapfrogIntegrator::addModifierAfterInitialize() [1271] 0.00 0.00 1/1 ProtoMol::PLeapfrogIntegrator::PLeapfrogIntegrator(double, ProtoMol::ForceGroup*) [1225] 0.00 0.00 1/2 ProtoMol::PaulTrapIntegrator::PaulTrapIntegrator() [880] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol14ThermostatEnum3strE [1132] 0.00 0.00 1/3 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Vector3DBlock const&) [861] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol23ModifierMetaRattleShakeC2Edii [1138] 0.00 0.00 1/1 ProtoMol::ModifierNPTRattleDetails::ModifierNPTRattleDetails(double, int, int) [1255] 0.00 0.00 1/1 ProtoMol::ModifierNPTRattleDetails::doExecute() [1254] 0.00 0.00 1/1 ProtoMol::ModifierNPTShakeDetails::doExecute() [1252] 0.00 0.00 1/1 ProtoMol::HapticSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1201] 0.00 0.00 1/1 ProtoMol::IMDElf::~IMDElf() [1496] 0.00 0.00 1/1 ProtoMol::IMD::imd_handshake(void*) [1482] 0.00 0.00 1/1 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::CompareForce::CompareError const&) [1662] 0.00 0.00 1/1 __tcf_4 [1772] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol12CoulombForce7keywordE [1129] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol36CoulombMultiGridDirectTableForceBase7keywordE [1142] 0.00 0.00 1/1 __tcf_0 [1763] 0.00 0.00 1/1 ProtoMol::ExtendedForce::addToForceGroup(ProtoMol::ForceGroup*) [1173] 0.00 0.00 1/1 ProtoMol::ExtendedForce::makeTimeForce(ProtoMol::Force*) const [1522] 0.00 0.00 1/1 ProtoMol::ExtendedTimeForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1198] 0.00 0.00 1/1 ProtoMol::ExtendedTimeForce::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1197] 0.00 0.00 1/1 ProtoMol::ExtendedTimeForce::ExtendedTimeForce(ProtoMol::Force*) [1199] 0.00 0.00 1/1 ProtoMol::ExtendedTimeForce::~ExtendedTimeForce() [1200] 0.00 0.00 1/1 ProtoMol::ExternalGravitationSystemForce::~ExternalGravitationSystemForce() [1461] 0.00 0.00 1/1 ProtoMol::ExternalMagneticFieldExtendedForce::~ExternalMagneticFieldExtendedForce() [1481] 0.00 0.00 1/1 ProtoMol::ForceGroup::uncache() [1146] 0.00 0.00 1/17 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::MakeableDefinition const&) [643] 0.00 0.00 1/1 ProtoMol::FrictionExtendedForce::~FrictionExtendedForce() [1243] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol17LennardJonesForce7keywordE [1134] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol26LennardJonesTableForceBase7keywordE [1139] 0.00 0.00 1/1 ProtoMol::MagneticDipoleForce::MagneticDipoleForce() [1219] 0.00 0.00 1/1 ProtoMol::MagneticDipoleForce::MagneticDipoleForce(double, double, double, double, double, double, double, double) [1220] 0.00 0.00 1/1 ProtoMol::MagneticDipoleForce::MagneticDipoleForce(double, double, double, double, double, double, double, double) [1218] 0.00 0.00 1/1 __tcf_0 [1764] 0.00 0.00 1/1 __tcf_0 [1765] 0.00 0.00 1/1 __tcf_0 [1766] 0.00 0.00 1/1 __tcf_0 [1767] 0.00 0.00 1/1 __tcf_0 [1768] 0.00 0.00 1/1 __tcf_0 [1769] 0.00 0.00 1/1 ProtoMol::ReducedHessLennardJones::operator()(double, double, double, double, ProtoMol::Vector3D const&, ProtoMol::GenericTopology const*, int, int, double, double, ProtoMol::Matrix3by3 const&, ProtoMol::ExclusionClass) const [1619] 0.00 0.00 1/1 ProtoMol::SphericalRestraintSystemForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) [1458] 0.00 0.00 1/1 ProtoMol::SphericalRestraintSystemForce::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1459] 0.00 0.00 1/1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [1489] 0.00 0.00 1/1 ProtoMol::SystemTimeForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1190] 0.00 0.00 1/7 ProtoMol::SystemTimeForce::SystemTimeForce(ProtoMol::Force*) [707] 0.00 0.00 1/7 ProtoMol::SystemTimeForce::~SystemTimeForce() [708] 0.00 0.00 1/1 ProtoMol::TimeRep* std::__uninitialized_fill_n_aux(ProtoMol::TimeRep*, unsigned int, ProtoMol::TimeRep const&, __false_type) [1716] 0.00 0.00 1/16 std::vector >* std::__uninitialized_fill_n_aux >*, unsigned int, std::vector > >(std::vector >*, unsigned int, std::vector > const&, __false_type) [648] 0.00 0.00 1/1 ProtoMol::ExtendedCompareForce::~ExtendedCompareForce() [1231] 0.00 0.00 1/1 ProtoMol::SystemCompareForce::SystemCompareForce(ProtoMol::Force*, ProtoMol::CompareForce*) [1211] 0.00 0.00 1/1 ProtoMol::SystemCompareForce::~SystemCompareForce() [1212] 0.00 0.00 1/4 ProtoMol::Array, 3u>::resize(unsigned int const (&) [3], std::pair const&, bool) [781] 0.00 0.00 1/1 ProtoMol::C1SwitchingFunction::hessian(ProtoMol::Vector3D const&, double) const [1533] 0.00 0.00 1/1 ProtoMol::buildCellLists(ProtoMol::Topology const*, ProtoMol::Vector3DBlock const*) [1183] 0.00 0.00 1/2 ProtoMol::ExclusionTable::optimize() [874] 0.00 0.00 1/1 void std::fill<__gnu_cxx::__normal_iterator > >, ProtoMol::ExclusionPair>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, ProtoMol::ExclusionPair const&) [1720] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol13ExclusionEnum3strE [1131] 0.00 0.00 1/8 ProtoMol::LennardJonesParameterTable::resize(int) [691] 0.00 0.00 1/1 ProtoMol::PeriodicBoundaryConditions::PeriodicBoundaryConditions() [1390] 0.00 0.00 1/1 void std::__push_heap<__gnu_cxx::__normal_iterator > >, int, ProtoMol::Vector3D, bool (*)(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&)>(__gnu_cxx::__normal_iterator > >, int, int, ProtoMol::Vector3D, bool (*)(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&)) [1713] 0.00 0.00 1/1603 ProtoMol::atomTypeToSymbolName(std::basic_string, std::allocator > const&) [407] 0.00 0.00 1/1 ProtoMol::Stack::addElement(unsigned int) [1484] 0.00 0.00 1/1 ProtoMol::AngleInfo::getBond(unsigned int) const [1660] 0.00 0.00 1/1 __tcf_1 [1770] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol12ParallelEnum3strE [1130] 0.00 0.00 1/1 float* std::fill_n(float*, unsigned int, float const&) [1721] 0.00 0.00 1/1 ProtoMol::PARReader::open(ProtoMol::PAR::CharmmTypeEnum) [1514] 0.00 0.00 1/386 ProtoMol::PAR::Dihedral::Dihedral(int, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, double, int, double) [466] 0.00 0.00 1/5 std::vector >::operator=(std::vector > const&) [771] 0.00 0.00 1/1 std::_Rb_tree, std::_Select1st >, std::less, std::allocator > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair const&) [1712] 0.00 0.00 1/1 ProtoMol::XYZBinWriter::open(std::basic_string, std::allocator > const&, bool, unsigned int) [1171] 0.00 0.00 1/1 ProtoMol::XYZReader::tryFormat() [1516] 0.00 0.00 1/1 ProtoMol::XYZTrajectoryWriter::XYZTrajectoryWriter(std::basic_string, std::allocator > const&) [1229] 0.00 0.00 1/1 ProtoMol::XYZWriter::write(ProtoMol::Vector3DBlock const&, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [1517] 0.00 0.00 1/1 ProtoMol::BSpline::BSpline(ProtoMol::BSpline const&) [1499] 0.00 0.00 1/1 __tcf_1 [1771] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol11BSplineEnum3strE [1128] 0.00 0.00 1/112 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::find(std::basic_string, std::allocator > const&) const [527] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol19ConstraintValueEnum3strE [1135] 0.00 0.00 1/1 ProtoMol::Matrix3by3::Matrix3by3(double, double, double, double, double, double, double, double, double) [1157] 0.00 0.00 1/1 ProtoMol::Hermite::~Hermite() [1504] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol3PAR9Nonbonded26SIGMA_CHARMM19_TO_CHARMM28E [1143] 0.00 0.00 1/2 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1117] 0.00 0.00 1/2 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1118] 0.00 0.00 1/1 ProtoMol::ReducedHessAngle::evaluate(double const&, double const&, double const&, double const&, double const&, double const&, double const&, double const&, double const&, double, double, bool) [1195] 0.00 0.00 1/1 ProtoMol::reducedHessBond(double const&, double const&, double const&, double const&, double const&, double const&, double, double) [1191] 0.00 0.00 1/1 ProtoMol::Report::MyStreamer::setAllNodes(bool) [1497] 0.00 0.00 1/502 ProtoMol::ScalarStructure::ScalarStructure() [442] 0.00 0.00 1/1 ProtoMol::TimeRep::operator+=(ProtoMol::TimeRep const&) [1506] 0.00 0.00 1/4020 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::TimerStatistic const&) [381] 0.00 0.00 1/1 ProtoMol::Value::Value(ProtoMol::Value const&) [1493] 0.00 0.00 1/1 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [1486] 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol9ValueEnum3strE [1144] 0.00 0.00 1/1 ProtoMol::Constant::print() [1507] 0.00 0.00 1/1 radix2f_ [305] 0.00 0.00 1/1 std::vector, std::allocator > >::erase(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >) [1707] 0.00 0.00 1/247429 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [342] 1 _fini [18] ----------------------------------------------- 0.02 0.00 1/1 _fini [18] [19] 0.0 0.02 0.00 1 ProtoMol::ModifierMetaRattle::calcError() const [19] 0.00 0.00 500/1502 ProtoMol::computePhiDihedral(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, int) [24] ----------------------------------------------- 0.00 0.01 1/1 main [16] [20] 0.0 0.00 0.01 1 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] 0.01 0.00 1128/1135 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, int> const&) [25] 0.00 0.00 1361/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 23981/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 11638/11638 ProtoMol::equalWildcard(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [358] 0.00 0.00 9932/28186 std::vector >::vector(std::vector > const&) [349] 0.00 0.00 6016/6016 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::find(std::basic_string, std::allocator > const&) [369] 0.00 0.00 4732/4736 std::vector >::operator=(std::vector > const&) [376] 0.00 0.00 2894/2894 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::find(std::basic_string, std::allocator > const&) [394] 0.00 0.00 2505/2505 std::_Rb_tree, std::pair, std::_Identity >, std::less >, std::allocator > >::insert_unique(std::pair const&) [396] 0.00 0.00 2483/9362 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, int const&) [362] 0.00 0.00 2366/2440 std::vector >::operator=(std::vector > const&) [397] 0.00 0.00 2366/2366 ProtoMol::splitRangeArea(unsigned int, unsigned int, unsigned int, std::vector, std::allocator > >&, std::vector, std::allocator > >&) [399] 0.00 0.00 2202/9025 std::vector::Int3D, std::allocator::Int3D> >::erase(__gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > >, __gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > >) [363] 0.00 0.00 1713/1713 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::find(std::basic_string, std::allocator > const&) [405] 0.00 0.00 1101/1603 ProtoMol::atomTypeToSymbolName(std::basic_string, std::allocator > const&) [407] 0.00 0.00 1101/1127 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::insert_unique(std::pair, std::allocator > const, int> const&) [414] 0.00 0.00 468/468 __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > > std::__unguarded_partition<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, std::pair >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, std::pair) [457] 0.00 0.00 382/383 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [467] 0.00 0.00 351/351 ProtoMol::PeriodicBoundaryConditions::PeriodicBoundaryConditions() [470] 0.00 0.00 341/342 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [471] 0.00 0.00 278/406 ProtoMol::Grid::Grid() [464] 0.00 0.00 138/139 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [514] 0.00 0.00 46/46 __gnu_cxx::__normal_iterator > > std::__unguarded_partition<__gnu_cxx::__normal_iterator > >, int>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, int) [575] 0.00 0.00 46/47 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [572] 0.00 0.00 26/27 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, int> >, std::pair, std::allocator > const, int> const&) [604] 0.00 0.00 22/22 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Torsion const&) [617] 0.00 0.00 12/12 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Atom const&) [669] 0.00 0.00 12/12 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Bond const&) [670] 0.00 0.00 12/12 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Angle const&) [671] 0.00 0.00 6/6 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::AtomType const&) [754] 0.00 0.00 3/206 ProtoMol::Molecule::Molecule(ProtoMol::Molecule const&) [489] 0.00 0.00 2/2 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [1119] 0.00 0.00 2/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] 0.00 0.00 2/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1703] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1700] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1701] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1702] 0.00 0.00 1/506 ProtoMol::Report::MyStreamer::operator<<(unsigned long) [440] 0.00 0.00 1/8 ProtoMol::LennardJonesParameterTable::resize(int) [691] 0.00 0.00 1/1 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] 0.00 0.00 1/1 ProtoMol::buildExclusionTable(ProtoMol::GenericTopology*, ProtoMol::AbstractEnumType const&) [1230] 0.00 0.00 1/139 std::_Rb_tree, std::pair, std::_Identity >, std::less >, std::allocator > >::_M_erase(std::_Rb_tree_node >*) [515] ----------------------------------------------- 0.01 0.00 74074/74074 ProtoMol::computePhiDihedral(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, int) [24] [21] 0.0 0.01 0.00 74074 ProtoMol::inertiaMomentum(ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*, ProtoMol::Vector3D const&) [21] ----------------------------------------------- 0.00 0.00 1/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::getIdNoAlias() const [278] 0.00 0.00 1/14626 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>::getId() [279] 0.00 0.00 1/14626 ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) [103] 0.00 0.00 1/14626 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] 0.00 0.00 1/14626 ProtoMol::Configuration::set(std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [276] 0.00 0.00 1/14626 ProtoMol::Configuration::set(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [275] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [253] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [255] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [258] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [251] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [249] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [247] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [256] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [252] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [254] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [257] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [250] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [248] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [246] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [259] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [263] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [262] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [261] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [260] 0.00 0.00 2/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [208] 0.00 0.00 2/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [105] 0.00 0.00 2/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [106] 0.00 0.00 2/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [108] 0.00 0.00 2/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [107] 0.00 0.00 2/14626 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [240] 0.00 0.00 2/14626 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [239] 0.00 0.00 2/14626 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [234] 0.00 0.00 2/14626 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [233] 0.00 0.00 2/14626 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [236] 0.00 0.00 2/14626 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [235] 0.00 0.00 2/14626 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [238] 0.00 0.00 2/14626 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [237] 0.00 0.00 2/14626 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [232] 0.00 0.00 2/14626 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [231] 0.00 0.00 2/14626 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [230] 0.00 0.00 2/14626 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [229] 0.00 0.00 2/14626 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [228] 0.00 0.00 2/14626 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [227] 0.00 0.00 2/14626 ProtoMol::PaulTrapExtendedForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [265] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const [272] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const [273] 0.00 0.00 2/14626 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> > >::getIdNoAlias() const [264] 0.00 0.00 2/14626 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>::getId() [217] 0.00 0.00 2/14626 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [243] 0.00 0.00 2/14626 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [245] 0.00 0.00 2/14626 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [244] 0.00 0.00 2/14626 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [266] 0.00 0.00 2/14626 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [267] 0.00 0.00 2/14626 ProtoMol::OneAtomPairTwo::getId() [241] 0.00 0.00 2/14626 ProtoMol::OneAtomPairTwo::getId() [115] 0.00 0.00 2/14626 ProtoMol::OneAtomPairTwo::getId() [112] 0.00 0.00 2/14626 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [269] 0.00 0.00 2/14626 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [268] 0.00 0.00 2/14626 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [270] 0.00 0.00 2/14626 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [274] 0.00 0.00 2/14626 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [271] 0.00 0.00 2/14626 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [242] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo::getId() [126] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo::getId() [125] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo::getId() [127] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo::getId() [130] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo::getId() [129] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo::getId() [128] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo::getId() [150] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo::getId() [141] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo::getId() [140] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo::getId() [139] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo::getId() [163] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo::getId() [154] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo::getId() [153] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo::getId() [152] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo::getId() [151] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [138] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [149] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [162] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [137] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [148] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [161] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [136] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [147] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [160] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [135] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [146] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [159] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [134] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [145] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [158] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [133] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [144] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [157] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [132] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [143] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [156] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [131] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [142] 0.00 0.00 4/14626 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [155] 0.00 0.00 4/14626 ProtoMol::TopologyFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [114] 0.00 0.00 4/14626 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 6/14626 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [90] 0.00 0.00 6/14626 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [86] 0.00 0.00 6/14626 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [85] 0.00 0.00 6/14626 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [120] 0.00 0.00 6/14626 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [119] 0.00 0.00 10/14626 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [122] 0.00 0.00 11/14626 ProtoMol::IntegratorDefinition::print() const [118] 0.00 0.00 12/14626 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [93] 0.00 0.00 12/14626 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [92] 0.00 0.00 12/14626 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [91] 0.00 0.00 13/14626 ProtoMol::TopologyFactoryDetails::doPrint() const [77] 0.00 0.00 16/14626 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [97] 0.00 0.00 22/14626 ProtoMol::OutputFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) const [70] 0.00 0.00 24/14626 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 0.00 0.00 26/14626 ProtoMol::normalizeString(std::basic_string, std::allocator > const&) [82] 0.00 0.00 29/14626 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::read(std::basic_istream >&) [80] 0.00 0.00 47/14626 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [65] 0.00 0.00 56/14626 ProtoMol::Configuration::print() const [58] 0.00 0.00 85/14626 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 114/14626 ProtoMol::OutputFactoryDetails::doPrint() const [59] 0.00 0.00 184/14626 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 264/14626 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 526/14626 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 1114/14626 ProtoMol::ForceFactoryDetails::splitForceString(std::basic_string, std::allocator > const&) const [51] 0.00 0.00 1266/14626 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 1323/14626 ProtoMol::removeBeginEndBlanks(std::basic_string, std::allocator > const&) [47] 0.00 0.00 1361/14626 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] 0.00 0.00 1627/14626 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 6160/14626 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] [22] 0.0 0.01 0.00 14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] ----------------------------------------------- 0.00 0.00 1/1522 main [16] 0.00 0.00 1/1522 ProtoMol::registerIntegratorExemplars() [123] 0.00 0.00 1/1522 ProtoMol::OutputScreen::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [124] 0.00 0.00 19/1522 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 500/1522 ProtoMol::LeapfrogIntegrator::run(int) [36] 0.00 0.00 500/1522 ProtoMol::ShadowHMCIntegrator::ShadowHMCIntegrator(int, double, int, double, bool, double, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) [35] 0.00 0.00 500/1522 ProtoMol::StandardIntegrator::~StandardIntegrator() [37] [23] 0.0 0.01 0.00 1522 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Integrator const* const&) [23] 0.00 0.00 73/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 2/1502 ProtoMol::Integrator::~Integrator() [87] 0.00 0.00 500/1502 ProtoMol::ModifierMetaRattle::calcError() const [19] 0.00 0.01 1000/1502 global constructors keyed to _ZN8ProtoMol18LeapfrogIntegrator7keywordE [33] [24] 0.0 0.00 0.01 1502 ProtoMol::computePhiDihedral(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, int) [24] 0.01 0.00 74074/74074 ProtoMol::inertiaMomentum(ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*, ProtoMol::Vector3D const&) [21] 0.00 0.00 37074/37074 ProtoMol::molecularCenterOfMass(std::vector > const&, ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*) [346] ----------------------------------------------- 26 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, int> const&) [25] 0.00 0.00 1/1135 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 1/1135 ProtoMol::OutputBSDL::~OutputBSDL() [111] 0.00 0.00 5/1135 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.01 0.00 1128/1135 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [25] 0.0 0.01 0.00 1135+26 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, int> const&) [25] 26 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, int> const&) [25] ----------------------------------------------- 0.01 0.00 501/501 ProtoMol::StandardIntegrator::doKick() [30] [26] 0.0 0.01 0.00 501 ProtoMol::ForceGroup::getForces() const [26] 0.00 0.00 1002/2005 ProtoMol::Parallel::isolateNode() [402] 0.00 0.00 501/1011 ProtoMol::SemiGenericTopology::getBoundingbox(ProtoMol::Vector3DBlock const&, ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [419] 0.00 0.00 501/502 ProtoMol::Parallel::resetNext(std::vector > const&) [444] 0.00 0.00 501/4020 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::TimerStatistic const&) [381] ----------------------------------------------- 0.00 0.01 2/2 main [16] [27] 0.0 0.00 0.01 2 ProtoMol::linearMomentum(ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*) [27] 0.01 0.00 1/1 ProtoMol::angularMomentum(ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*, ProtoMol::Vector3D const&) [28] 0.00 0.00 1/1 ProtoMol::centerOfMass(ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*) [1172] ----------------------------------------------- 0.01 0.00 1/1 ProtoMol::linearMomentum(ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*) [27] [28] 0.0 0.01 0.00 1 ProtoMol::angularMomentum(ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*, ProtoMol::Vector3D const&) [28] ----------------------------------------------- [29] 0.0 0.01 0.00 ProtoMol::getTimerSeed() [29] ----------------------------------------------- [30] 0.0 0.00 0.01 ProtoMol::StandardIntegrator::doKick() [30] 0.01 0.00 501/501 ProtoMol::ForceGroup::getForces() const [26] 0.00 0.00 501/501 ProtoMol::Integrator::postDriftOrNextModify() [446] 0.00 0.00 501/501 ProtoMol::Integrator::preForceModify() [445] ----------------------------------------------- [31] 0.0 0.01 0.00 __tcf_0 [31] ----------------------------------------------- [32] 0.0 0.01 0.00 __tcf_1 [32] ----------------------------------------------- 0.00 0.01 500/500 main [16] [33] 0.0 0.00 0.01 500 global constructors keyed to _ZN8ProtoMol18LeapfrogIntegrator7keywordE [33] 0.00 0.01 1000/1502 ProtoMol::computePhiDihedral(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, int) [24] 0.00 0.00 500/500 ProtoMol::LeapfrogIntegrator::run(int) [36] 0.00 0.00 500/501 ProtoMol::Integrator::getIntegratorDefinition() const [79] 0.00 0.00 500/502 ProtoMol::STSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*) const [213] 0.00 0.00 500/1504 ProtoMol::StandardIntegrator::calculateForces() [284] 0.00 0.00 500/500 ProtoMol::Integrator::preDriftOrNextModify() [453] ----------------------------------------------- 0.00 0.00 1/2 main [16] 0.00 0.00 1/2 ProtoMol::PARReader::open() [42] [34] 0.0 0.00 0.00 2 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] 0.00 0.00 6160/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 7604/11112 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [364] 0.00 0.00 2197/11112 ProtoMol::File::open(char const*) [383] 0.00 0.00 1/1 ProtoMol::PARReader::tryFormat() [226] 0.00 0.00 36038/70948 ProtoMol::equalStartNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [343] 0.00 0.00 9034/20063 ProtoMol::mergeString(std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [352] 0.00 0.00 3952/6189 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_insert_aux(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [367] 0.00 0.00 2197/13379 ProtoMol::toVector3D(std::basic_string, std::allocator > const&, ProtoMol::Vector3D&) [356] 0.00 0.00 2058/2094 ProtoMol::PARReader::isKeywordCharmm19(std::basic_string, std::allocator > const&) [401] 0.00 0.00 1033/1069 ProtoMol::PARReader::isKeywordCharmm28(std::basic_string, std::allocator > const&) [417] 0.00 0.00 383/386 ProtoMol::PAR::Dihedral::Dihedral(int, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, double, int, double) [466] 0.00 0.00 372/893 ProtoMol::PAR::Dihedral::Dihedral(ProtoMol::PAR::Dihedral const&) [425] 0.00 0.00 122/406 ProtoMol::Grid::Grid() [464] 0.00 0.00 73/9025 std::vector::Int3D, std::allocator::Int3D> >::erase(__gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > >, __gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > >) [363] 0.00 0.00 12/12 std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > >::_M_insert_aux(__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [672] 0.00 0.00 10/10 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Dihedral const&) [677] 0.00 0.00 10/10 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Angle const&) [676] 0.00 0.00 9/9 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Bond const&) [684] 0.00 0.00 7/7 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Nonbonded const&) [720] 0.00 0.00 7/7 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Improper const&) [719] 0.00 0.00 1/5 ProtoMol::Writer::Writer(std::_Ios_Openmode) [767] 0.00 0.00 1/2 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1117] 0.00 0.00 1/8 ProtoMol::File::open() [692] ----------------------------------------------- 0.00 0.00 1/1003 ProtoMol::Integrator::adoptPostForceModifier(ProtoMol::Modifier*) [214] 0.00 0.00 1/1003 ProtoMol::Integrator::adoptMediForceModifier(ProtoMol::Modifier*) [215] 0.00 0.00 1/1003 _fini [18] 0.00 0.00 1000/1003 ProtoMol::Integrator::mediForceModify() [39] [35] 0.0 0.00 0.00 1003 ProtoMol::ShadowHMCIntegrator::ShadowHMCIntegrator(int, double, int, double, bool, double, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) [35] 0.00 0.00 500/1522 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Integrator const* const&) [23] ----------------------------------------------- 0.00 0.00 500/500 global constructors keyed to _ZN8ProtoMol18LeapfrogIntegrator7keywordE [33] [36] 0.0 0.00 0.00 500 ProtoMol::LeapfrogIntegrator::run(int) [36] 0.00 0.00 500/1522 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Integrator const* const&) [23] ----------------------------------------------- 0.00 0.00 500/500 ProtoMol::LeapfrogIntegrator::getParameterSize() const [38] [37] 0.0 0.00 0.00 500 ProtoMol::StandardIntegrator::~StandardIntegrator() [37] 0.00 0.00 500/1522 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Integrator const* const&) [23] ----------------------------------------------- [38] 0.0 0.00 0.00 ProtoMol::LeapfrogIntegrator::getParameterSize() const [38] 0.00 0.00 500/500 ProtoMol::StandardIntegrator::~StandardIntegrator() [37] ----------------------------------------------- 0.00 0.00 501/501 ProtoMol::StandardIntegrator::doHalfKick() [40] [39] 0.0 0.00 0.00 501 ProtoMol::Integrator::mediForceModify() [39] 0.00 0.00 1000/1003 ProtoMol::ShadowHMCIntegrator::ShadowHMCIntegrator(int, double, int, double, bool, double, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) [35] 0.00 0.00 3002/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 1001/3515 ProtoMol::Report::allslavesserial(ProtoMol::Report::MyStreamer&) [384] 0.00 0.00 1001/3505 ProtoMol::Report::MyStreamer::operator<<(unsigned short) [385] 0.00 0.00 1001/5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] 0.00 0.00 1001/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] 0.00 0.00 500/1058 ProtoMol::Report::recoverable(ProtoMol::Report::MyStreamer&) [418] 0.00 0.00 500/502 ProtoMol::Report::MyStreamer::operator<<(signed char) [443] ----------------------------------------------- [40] 0.0 0.00 0.00 ProtoMol::StandardIntegrator::doHalfKick() [40] 0.00 0.00 501/501 ProtoMol::Integrator::mediForceModify() [39] 0.00 0.00 1002/2005 ProtoMol::Parallel::isolateNode() [402] 0.00 0.00 501/501 ProtoMol::ForceGroup::evaluateSystemForces(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) const [448] ----------------------------------------------- [41] 0.0 0.00 0.00 1076+779 [41] 0.00 0.00 1 ProtoMol::ForceFactoryDetails::updateCache() const [44] 0.00 0.00 573 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 6+6 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 21 ProtoMol::OutputFactoryDetails::doPrint() const [59] 0.00 0.00 20+19 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 2 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 0.00 0.00 23+23 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 454 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 3 ProtoMol::registerIntegratorExemplars() [123] 0.00 0.00 18 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 520 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] 0.00 0.00 12 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 0.00 0.00 3 ProtoMol::OutputPaulTrap::getParameters(std::vector >&) const [212] 0.00 0.00 3 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [281] 0.00 0.00 27 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] 0.00 0.00 4 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] 0.00 0.00 27 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] 0.00 0.00 24 ProtoMol::registerTopologyExemplars() [609] 0.00 0.00 19 ProtoMol::registerOutputExemplars() [628] 0.00 0.00 6 ProtoMol::ForceFactoryDetails::make(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) [729] 0.00 0.00 6 ProtoMol::Force::make(std::basic_string, std::allocator >&, std::vector > const&) const [750] 0.00 0.00 3+2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) [834] 0.00 0.00 5 ProtoMol::IntegratorFactoryDetails::IntegratorInput::IntegratorInput(ProtoMol::IntegratorFactoryDetails::IntegratorInput const&) [763] 0.00 0.00 4 ProtoMol::OutputXYZTrajectoryVel::getParameters(std::vector >&) const [795] 0.00 0.00 4 ProtoMol::OutputXYZTrajectoryForce::getParameters(std::vector >&) const [798] 0.00 0.00 4 ProtoMol::OutputTemperatures::getParameters(std::vector >&) const [792] 0.00 0.00 3 ProtoMol::OutputEnergies::getParameters(std::vector >&) const [839] 0.00 0.00 3 ProtoMol::OutputBSDL::getParameters(std::vector >&) const [837] 0.00 0.00 3 ProtoMol::OutputDCDTrajectory::getParameters(std::vector >&) const [849] 0.00 0.00 3 ProtoMol::OutputDihedrals::getParameters(std::vector >&) const [841] 0.00 0.00 3 ProtoMol::OutputFinalPDBPos::getParameters(std::vector >&) const [844] 0.00 0.00 3 ProtoMol::OutputFinalXYZBinPos::getParameters(std::vector >&) const [850] 0.00 0.00 3 ProtoMol::OutputFinalXYZBinVel::getParameters(std::vector >&) const [851] 0.00 0.00 3 ProtoMol::OutputFinalXYZPos::getParameters(std::vector >&) const [845] 0.00 0.00 3 ProtoMol::OutputFinalXYZVel::getParameters(std::vector >&) const [846] 0.00 0.00 3 ProtoMol::OutputPDBFramePos::getParameters(std::vector >&) const [847] 0.00 0.00 3 ProtoMol::OutputState::getParameters(std::vector >&) const [838] 0.00 0.00 3 ProtoMol::OutputXYZBinTrajectoryPos::getParameters(std::vector >&) const [854] 0.00 0.00 3 ProtoMol::OutputXYZBinTrajectoryVel::getParameters(std::vector >&) const [855] 0.00 0.00 2 ProtoMol::BBKIntegrator::getParameters(std::vector >&) const [917] 0.00 0.00 2 ProtoMol::CGMinimizer::getParameters(std::vector >&) const [914] 0.00 0.00 2 ProtoMol::DMDLeapfrogIntegrator::getParameters(std::vector >&) const [999] 0.00 0.00 2 ProtoMol::HessianInt::getParameters(std::vector >&) const [913] 0.00 0.00 2 ProtoMol::LangevinImpulseIntegrator::getParameters(std::vector >&) const [1021] 0.00 0.00 2 ProtoMol::NormModeMin::getParameters(std::vector >&) const [916] 0.00 0.00 2 ProtoMol::NoseNVTLeapfrogIntegrator::getParameters(std::vector >&) const [1022] 0.00 0.00 2 ProtoMol::NPTVerletIntegrator::getParameters(std::vector >&) const [925] 0.00 0.00 2 ProtoMol::Makeable::checkParameters(std::vector > const&) const [1115] 0.00 0.00 1 ProtoMol::Makeable::checkParameterTypes(std::vector > const&) const [1658] 0.00 0.00 1 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput const&) [1665] 0.00 0.00 1 __gnu_cxx::__normal_iterator > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput>(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput const&, __false_type) [1714] ----------------------------------------------- 0.00 0.00 1/1 main [16] [42] 0.0 0.00 0.00 1 ProtoMol::PARReader::open() [42] 0.00 0.00 1/2 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] ----------------------------------------------- 0.00 0.00 1/1 main [16] [43] 0.0 0.00 0.00 1 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 1627/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 684/1104 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 149/1076 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 2/1076 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1571/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 1368/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 642/2172 ProtoMol::getBegin(std::basic_string, std::allocator > const&, unsigned int) [400] 0.00 0.00 395/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 298/534 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator > >, std::pair, std::allocator >, std::basic_string, std::allocator > >, std::_Identity, std::allocator >, std::basic_string, std::allocator > > >, std::less, std::allocator >, std::basic_string, std::allocator > > >, std::allocator, std::allocator >, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator >, std::basic_string, std::allocator > > >*) [436] 0.00 0.00 133/571 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_fill_insert(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > const&) [434] 0.00 0.00 121/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 107/407 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [463] 0.00 0.00 38/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 12/1178 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [413] 0.00 0.00 6/130 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [518] 0.00 0.00 4/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] 0.00 0.00 1/4 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [799] 0.00 0.00 1/4 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [800] 0.00 0.00 1/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] ----------------------------------------------- 1 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] [44] 0.0 0.00 0.00 1 ProtoMol::ForceFactoryDetails::updateCache() const [44] 0.00 0.00 447/602 ProtoMol::removeBeginEndBlanks(std::basic_string, std::allocator > const&) [47] 0.00 0.00 149/149 ProtoMol::ForceFactoryDetails::splitForceStringSorted(std::basic_string, std::allocator > const&) const [52] 0.00 0.00 149/309 ProtoMol::ForceFactoryDetails::splitForceString(std::basic_string, std::allocator > const&) const [51] 0.00 0.00 971/977 std::map, std::allocator >, ProtoMol::ForceFactoryDetails::ForceType, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::operator[](std::basic_string, std::allocator > const&) [422] 0.00 0.00 524/550 void std::fill<__gnu_cxx::__normal_iterator > >, ProtoMol::Value>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, ProtoMol::Value const&) [435] 0.00 0.00 355/633 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >*) [432] 0.00 0.00 156/218 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_copy(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > > const*, std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [486] 0.00 0.00 149/612 ProtoMol::splitString(std::basic_string, std::allocator > const&) [433] 0.00 0.00 149/438 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator >, std::_Identity, std::allocator > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::basic_string, std::allocator > const&) [459] 0.00 0.00 149/571 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_fill_insert(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > const&) [434] 0.00 0.00 149/238 ProtoMol::toString(bool) [482] 0.00 0.00 149/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] 0.00 0.00 16/16 ProtoMol::FactoryBase::~FactoryBase() [645] 0.00 0.00 1/2 void std::fill<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > >(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [1122] 0.00 0.00 1/97 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [532] 0.00 0.00 1/1 std::vector, std::allocator >, std::allocator, std::allocator > > >::erase(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >) [1706] 149 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 0.00 0.00 1/503 ProtoMol::OutputCollection::OutputCollection() [220] 0.00 0.00 1/503 ProtoMol::OutputCollection::adoptOutput(ProtoMol::Output*) [109] 0.00 0.00 1/503 ProtoMol::OutputDCDTrajectory::doRun(int) [219] 0.00 0.00 500/503 ProtoMol::OutputCollection::OutputCollection() [46] [45] 0.0 0.00 0.00 503 ProtoMol::Output::isIdDefined(ProtoMol::Configuration const*) const [45] 0.00 0.00 501/1076 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] 0.00 0.00 2/32 ProtoMol::Configuration::print() const [58] 0.00 0.00 501/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 3/7 ProtoMol::Configuration::empty(std::basic_string, std::allocator > const&) const [714] 0.00 0.00 3/30 ProtoMol::Value::set(ProtoMol::Value) [593] ----------------------------------------------- 0.00 0.00 501/501 main [16] [46] 0.0 0.00 0.00 501 ProtoMol::OutputCollection::OutputCollection() [46] 0.00 0.00 500/503 ProtoMol::Output::isIdDefined(ProtoMol::Configuration const*) const [45] 0.00 0.00 500/501 ProtoMol::OutputCache::temperature() const [449] ----------------------------------------------- 0.00 0.00 6/602 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 149/602 ProtoMol::ForceFactoryDetails::splitForceStringSorted(std::basic_string, std::allocator > const&) const [52] 0.00 0.00 447/602 ProtoMol::ForceFactoryDetails::updateCache() const [44] [47] 0.0 0.00 0.00 602 ProtoMol::removeBeginEndBlanks(std::basic_string, std::allocator > const&) [47] 0.00 0.00 1323/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 6189/14053 ProtoMol::toReal(std::basic_string, std::allocator > const&, double&) [355] ----------------------------------------------- 0.00 0.00 4/1104 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 10/1104 ProtoMol::TopologyFactoryDetails::doPrint() const [77] 0.00 0.00 72/1104 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 85/1104 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 91/1104 ProtoMol::OutputFactoryDetails::doPrint() const [59] 0.00 0.00 158/1104 ProtoMol::Configuration::print() const [58] 0.00 0.00 684/1104 ProtoMol::ForceFactoryDetails::doPrint() const [43] [48] 0.0 0.00 0.00 1104 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 1266/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 820/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] 0.00 0.00 410/410 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(ProtoMol::Vector3D&) const [462] 0.00 0.00 410/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 302/302 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getConstraintType() const [474] 0.00 0.00 242/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] 0.00 0.00 184/184 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::vector >&) const [492] 0.00 0.00 184/186 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintType() const [491] 0.00 0.00 151/151 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getTypeString() const [503] 0.00 0.00 151/407 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [463] 0.00 0.00 121/121 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(int) [520] 0.00 0.00 121/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 113/206 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [488] 0.00 0.00 107/107 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [530] 0.00 0.00 107/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] 0.00 0.00 107/109 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getConstraintType() const [529] 0.00 0.00 92/92 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getTypeString() const [535] 0.00 0.00 92/1178 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [413] 0.00 0.00 92/212 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [487] 0.00 0.00 70/83 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [542] 0.00 0.00 68/68 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getConstraintType() const [551] 0.00 0.00 63/64 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(std::basic_string, std::allocator >&) const [554] 0.00 0.00 56/57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [560] 0.00 0.00 55/55 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(std::basic_string, std::allocator > const&) [563] 0.00 0.00 55/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 55/57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::vector >&) const [559] 0.00 0.00 39/40 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [580] 0.00 0.00 36/63 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::set(std::basic_string, std::allocator > const&) [555] 0.00 0.00 34/34 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getTypeString() const [588] 0.00 0.00 34/130 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [518] 0.00 0.00 34/36 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::VacuumBoundaryConditions const*, ProtoMol::CubicCellManager const*) [585] 0.00 0.00 31/31 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(std::basic_string, std::allocator >&) const [591] 0.00 0.00 18/28 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(unsigned int&) const [600] 0.00 0.00 16/25 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(std::basic_string, std::allocator > const&) [605] 0.00 0.00 12/12 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [662] 0.00 0.00 12/248 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [479] 0.00 0.00 12/50 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [568] 0.00 0.00 12/27 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::get(std::basic_string, std::allocator >&) const [603] 0.00 0.00 12/13 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [657] 0.00 0.00 12/12 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getConstraintType() const [663] 0.00 0.00 8/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] 0.00 0.00 6/85 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [541] 0.00 0.00 5/8 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [698] 0.00 0.00 3/6 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(bool&) const [751] 0.00 0.00 2/2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(std::basic_string, std::allocator > const&) [903] 0.00 0.00 2/4 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(double&) const [802] 0.00 0.00 2/2 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintType() const [1107] 0.00 0.00 1/1 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getTypeString() const [1648] 0.00 0.00 1/2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [1112] 0.00 0.00 1/22 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::init() [616] 0.00 0.00 1/4 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [783] 0.00 0.00 1/4 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [801] 0.00 0.00 1/1 ProtoMol::STSIntegrator::STSIntegrator(double, ProtoMol::ForceGroup*) [1176] 0.00 0.00 1/1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [1647] 0.00 0.00 1/3 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::get(std::basic_string, std::allocator >&) const [858] ----------------------------------------------- 0.00 0.00 1/1 main [16] [49] 0.0 0.00 0.00 1 ProtoMol::registerForceExemplars(ProtoMol::GenericTopology const*) [49] 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] 0.00 0.00 1/1 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] 0.00 0.00 1/1 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [71] 0.00 0.00 1/1 ProtoMol::registerForceExemplarsBonded(ProtoMol::PeriodicBoundaryConditions const*) [75] 0.00 0.00 1/1 ProtoMol::registerForceExemplarsOther(ProtoMol::VacuumBoundaryConditions const*, ProtoMol::CubicCellManager const*) [78] 0.00 0.00 1/1 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*) [98] ----------------------------------------------- 0.00 0.00 1/147 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*) [98] 0.00 0.00 1/147 virtual thunk to ProtoMol::ExtendedForce::~ExtendedForce() [204] 0.00 0.00 4/147 ProtoMol::registerForceExemplarsOther(ProtoMol::VacuumBoundaryConditions const*, ProtoMol::CubicCellManager const*) [78] 0.00 0.00 5/147 ProtoMol::registerForceExemplarsBonded(ProtoMol::PeriodicBoundaryConditions const*) [75] 0.00 0.00 5/147 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [71] 0.00 0.00 14/147 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] 0.00 0.00 23/147 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] 0.00 0.00 25/147 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] 0.00 0.00 69/147 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [50] 0.0 0.00 0.00 147 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 147/1076 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 147/1076 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1/309 ProtoMol::ForceFactoryDetails::splitForceString(std::basic_string, std::allocator > const&) const [51] 0.00 0.00 1/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [240] 0.00 0.00 1/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [239] 0.00 0.00 1/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [234] 0.00 0.00 1/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [233] 0.00 0.00 1/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [236] 0.00 0.00 1/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [235] 0.00 0.00 1/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [238] 0.00 0.00 1/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [237] 0.00 0.00 1/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [232] 0.00 0.00 1/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [231] 0.00 0.00 1/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [230] 0.00 0.00 1/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [229] 0.00 0.00 1/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [228] 0.00 0.00 1/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [227] 0.00 0.00 1350/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 147/149 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::find(std::basic_string, std::allocator > const&) [511] 0.00 0.00 147/151 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::lower_bound(std::basic_string, std::allocator > const&) [505] 0.00 0.00 147/151 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Force const*> >, std::pair, std::allocator > const, ProtoMol::Force const*> const&) [506] 0.00 0.00 147/149 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Force const* const&) [509] 0.00 0.00 121/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] 0.00 0.00 5/16 std::vector >* std::__uninitialized_fill_n_aux >*, unsigned int, std::vector > >(std::vector >*, unsigned int, std::vector > const&, __false_type) [648] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1076] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1078] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1077] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1079] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1080] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1456] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1454] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1452] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1450] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1448] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1446] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1444] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1442] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1440] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1438] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1436] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1434] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1432] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1430] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1394] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1400] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1397] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1406] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1403] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1409] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1418] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1415] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1424] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1421] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1427] 0.00 0.00 1/3 ProtoMol::ElectricFieldSystemForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) [819] 0.00 0.00 1/1 ProtoMol::MagneticDipoleMirrorSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [1644] 0.00 0.00 1/6 ProtoMol::GravitationForce::getParameters(std::vector >&) const [747] 0.00 0.00 1/3 ProtoMol::IMDElf::send_coords(ProtoMol::Vector3DBlock const&) [832] 0.00 0.00 1/3 ProtoMol::ExternalMagneticFieldExtendedForce::ExternalMagneticFieldExtendedForce(ProtoMol::Vector3D const&) [827] 0.00 0.00 1/3 ProtoMol::Force::makeTimeForce(ProtoMol::Force*) const [857] 0.00 0.00 1/1 ProtoMol::HarmDihedralSystemForce::getParameterSize() const [1618] 0.00 0.00 1/2 ProtoMol::DihedralSystemForce::getParameterSize() const [922] 0.00 0.00 1/2 ProtoMol::ImproperSystemForce::getParameterSize() const [923] 0.00 0.00 1/3 ProtoMol::AngleSystemForce::getParameterSize() const [842] 0.00 0.00 1/3 ProtoMol::BondSystemForce::getParameterSize() const [840] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1468] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1474] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1478] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1477] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1471] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1726] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1728] 0.00 0.00 1/3 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [823] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1734] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1733] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1732] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1727] 0.00 0.00 1/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameterSize() const [1088] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1611] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1612] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1609] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1610] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1607] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1608] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1592] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1593] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1605] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1594] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1604] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1603] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1602] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1601] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1600] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1599] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1598] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1597] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1595] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1596] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1606] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1589] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1578] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1588] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1587] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1586] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1585] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1584] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1583] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1582] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1581] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1579] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1580] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1590] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1577] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1566] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1576] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1575] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1574] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1573] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1572] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1571] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1570] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1569] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1567] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1568] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1565] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1564] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1562] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1563] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1559] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1558] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1557] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1549] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1551] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1554] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1545] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1543] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1541] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1560] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1552] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1555] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1556] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1548] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1550] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1553] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1544] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1542] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1540] ----------------------------------------------- 0.00 0.00 1/309 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 10/309 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 149/309 ProtoMol::ForceFactoryDetails::splitForceStringSorted(std::basic_string, std::allocator > const&) const [52] 0.00 0.00 149/309 ProtoMol::ForceFactoryDetails::updateCache() const [44] [51] 0.0 0.00 0.00 309 ProtoMol::ForceFactoryDetails::splitForceString(std::basic_string, std::allocator > const&) const [51] 0.00 0.00 1114/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 308/309 std::basic_string, std::allocator >* std::__uninitialized_fill_n_aux, std::allocator >*, unsigned int, std::basic_string, std::allocator > >(std::basic_string, std::allocator >*, unsigned int, std::basic_string, std::allocator > const&, __false_type) [473] 0.00 0.00 308/612 ProtoMol::splitString(std::basic_string, std::allocator > const&) [433] 0.00 0.00 4/6 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Force const*> >*) [757] 0.00 0.00 2/3 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [867] ----------------------------------------------- 0.00 0.00 149/149 ProtoMol::ForceFactoryDetails::updateCache() const [44] [52] 0.0 0.00 0.00 149 ProtoMol::ForceFactoryDetails::splitForceStringSorted(std::basic_string, std::allocator > const&) const [52] 0.00 0.00 149/309 ProtoMol::ForceFactoryDetails::splitForceString(std::basic_string, std::allocator > const&) const [51] 0.00 0.00 149/602 ProtoMol::removeBeginEndBlanks(std::basic_string, std::allocator > const&) [47] 0.00 0.00 283/438 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator >, std::_Identity, std::allocator > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::basic_string, std::allocator > const&) [459] 0.00 0.00 283/571 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_fill_insert(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > const&) [434] 0.00 0.00 149/612 ProtoMol::splitString(std::basic_string, std::allocator > const&) [433] ----------------------------------------------- 1 ProtoMol::registerIntegratorExemplars() [123] 1 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] 1 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] 3 ProtoMol::OutputBSDL::getParameters(std::vector >&) const [837] 3 ProtoMol::OutputDCDTrajectory::getParameters(std::vector >&) const [849] 3 ProtoMol::OutputFinalXYZBinPos::getParameters(std::vector >&) const [850] 3 ProtoMol::OutputFinalXYZBinVel::getParameters(std::vector >&) const [851] 3 ProtoMol::OutputFinalXYZPos::getParameters(std::vector >&) const [845] 3 ProtoMol::OutputFinalPDBPos::getParameters(std::vector >&) const [844] 3 ProtoMol::OutputFinalXYZVel::getParameters(std::vector >&) const [846] 3 ProtoMol::OutputPDBFramePos::getParameters(std::vector >&) const [847] 3 ProtoMol::OutputXYZTrajectoryForce::getParameters(std::vector >&) const [798] 3 ProtoMol::OutputXYZTrajectoryPos::getParameters(std::vector >&) const [853] 3 ProtoMol::OutputXYZTrajectoryVel::getParameters(std::vector >&) const [795] 3 ProtoMol::OutputXYZBinTrajectoryPos::getParameters(std::vector >&) const [854] 3 ProtoMol::OutputXYZBinTrajectoryVel::getParameters(std::vector >&) const [855] 6 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 6 ProtoMol::Force::make(std::basic_string, std::allocator >&, std::vector > const&) const [750] 10 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 18 ProtoMol::registerOutputExemplars() [628] 24 ProtoMol::registerTopologyExemplars() [609] 135 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] 149 ProtoMol::ForceFactoryDetails::updateCache() const [44] 0.00 0.00 1/1076 main [16] 0.00 0.00 1/1076 ProtoMol::AbstractEnumType::~AbstractEnumType() [223] 0.00 0.00 1/1076 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 1/1076 ProtoMol::Output::~Output() [116] 0.00 0.00 1/1076 ProtoMol::OutputScreen::OutputScreen(int) [89] 0.00 0.00 1/1076 ProtoMol::OutputScreen::OutputScreen() [221] 0.00 0.00 1/1076 ProtoMol::TopologyFactoryDetails::doPrint() const [77] 0.00 0.00 1/1076 ProtoMol::Integrator::getIntegratorDefinition() const [79] 0.00 0.00 1/1076 ProtoMol::GenericTopology::make(std::basic_string, std::allocator >&, std::vector > const&) const [100] 0.00 0.00 1/1076 _fini [18] 0.00 0.00 2/1076 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] 0.00 0.00 2/1076 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 22/1076 ProtoMol::OutputFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) const [70] 0.00 0.00 147/1076 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [53] 0.0 0.00 0.00 573 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 5/1135 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, int> const&) [25] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [94] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [96] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [95] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [85] 0.00 0.00 2/2 ProtoMol::LookUpTableBase, 6u, double>::LookUpTableBase(double, double, int, ProtoMol::CoulombMultiGridDirectTableForceBase::LookUpValues const&, ProtoMol::CutoffSwitchingFunction const&, unsigned int) [121] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [86] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [177] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [196] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [195] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [199] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [197] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [188] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [185] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [193] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [172] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [179] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [90] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [198] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [202] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [176] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [187] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [189] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [194] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [192] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [191] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [186] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [181] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [183] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [174] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [166] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [190] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [180] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [170] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [168] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [169] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [164] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [178] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [165] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [171] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [173] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [175] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [167] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [184] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [182] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [201] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [200] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [108] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [105] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [107] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [106] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [209] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo::getId() [112] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo::getId() [115] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [210] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [211] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [119] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [120] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [261] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [250] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [257] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [271] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [249] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [241] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [248] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [251] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [258] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [266] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [269] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [268] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [244] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [259] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [262] 0.00 0.00 2/2 ProtoMol::PaulTrapExtendedForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [265] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [260] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [246] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [263] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [245] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [243] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [270] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [267] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [252] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [254] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [242] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [255] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [256] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [247] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [253] 0.00 0.00 2/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [238] 0.00 0.00 2/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [237] 0.00 0.00 2/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [239] 0.00 0.00 2/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [235] 0.00 0.00 2/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [234] 0.00 0.00 2/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [231] 0.00 0.00 2/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [227] 0.00 0.00 2/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [228] 0.00 0.00 2/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [236] 0.00 0.00 2/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [240] 0.00 0.00 2/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [232] 0.00 0.00 2/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [229] 0.00 0.00 2/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [233] 0.00 0.00 2/3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [230] 0.00 0.00 1/3 ProtoMol::NoseNVTLeapfrogIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [296] 0.00 0.00 1/5 ProtoMol::NormModeMin::updtConstrainedModes(bool, double) [293] 0.00 0.00 1/5 ProtoMol::LeapfrogIntegrator::updateBeta(double) [294] 0.00 0.00 17/18 ProtoMol::OutputXYZTrajectoryForce::doInitialize() [638] 0.00 0.00 17/19 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::OutputState::orderParam const&) [631] 0.00 0.00 17/19 ProtoMol::OutputREMHistoryFile::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [630] 0.00 0.00 17/18 ProtoMol::OutputPaulTrap::~OutputPaulTrap() [637] 0.00 0.00 17/18 ProtoMol::OutputPaulTrap::OutputPaulTrap(std::basic_string, std::allocator > const&, int, int, int, double, double, double, std::basic_string, std::allocator > const&, bool, bool) [636] 0.00 0.00 17/20 std::vector >, std::allocator > > >::operator=(std::vector >, std::allocator > > > const&) [625] 0.00 0.00 17/29 ProtoMol::OutputDihedrals::doFinalize(int) [597] 0.00 0.00 16/19 ProtoMol::OutputState::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [629] 0.00 0.00 10/16 std::vector >* std::__uninitialized_fill_n_aux >*, unsigned int, std::vector > >(std::vector >*, unsigned int, std::vector > const&, __false_type) [648] 0.00 0.00 5/6 ProtoMol::OutputXYZBinTrajectoryPos::doInitialize() [734] 0.00 0.00 5/6 ProtoMol::OutputXYZTrajectoryVel::doInitialize() [733] 0.00 0.00 5/6 ProtoMol::OutputXYZTrajectoryPos::doInitialize() [732] 0.00 0.00 5/7 ProtoMol::TopologyFactoryDetails::doRegisterHelpText() const [717] 0.00 0.00 5/6 ProtoMol::OutputXYZBinTrajectoryVel::doInitialize() [735] 0.00 0.00 5/6 ProtoMol::OutputREMExchangeRate::OutputREMExchangeRate(std::basic_string, std::allocator > const&, int, int, int, double) [731] 0.00 0.00 5/6 ProtoMol::OutputMomentum::OutputMomentum(std::basic_string, std::allocator > const&, int, int, int, double) [724] 0.00 0.00 5/5 ProtoMol::OutputFinalPDBPos::OutputFinalPDBPos(std::basic_string, std::allocator > const&, bool) [761] 0.00 0.00 5/6 ProtoMol::OutputFinalXYZPos::OutputFinalXYZPos(std::basic_string, std::allocator > const&, bool) [728] 0.00 0.00 5/6 ProtoMol::OutputFinalXYZBinVel::doFinalize(int) [730] 0.00 0.00 5/5 ProtoMol::OutputFinalXYZVel::OutputFinalXYZVel(std::basic_string, std::allocator > const&) [762] 0.00 0.00 5/7 ProtoMol::OutputDiffusion::doRunCached(int) [706] 0.00 0.00 4/7 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameterSize() const [718] 0.00 0.00 4/7 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [709] 0.00 0.00 4/8 ProtoMol::AngleSystemForce::getIdNoAlias() const [696] 0.00 0.00 4/8 ProtoMol::BondSystemForce::getIdNoAlias() const [695] 0.00 0.00 4/7 ProtoMol::DihedralSystemForce::getIdNoAlias() const [715] 0.00 0.00 4/7 ProtoMol::ImproperSystemForce::getIdNoAlias() const [716] 0.00 0.00 3/4 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [799] 0.00 0.00 3/4 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [800] 0.00 0.00 3/8 ProtoMol::MCIntegrator::~MCIntegrator() [688] 0.00 0.00 2/4 std::_Rb_tree, std::_Select1st >, std::less, std::allocator > >::find(ProtoMol::BSplineMOLLYIntegrator::BondIndex const&) [804] 0.00 0.00 2/4 ProtoMol::SemiGenericTopology::getDefaults(ProtoMol::Vector3DBlock const&) const [794] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1049] 0.00 0.00 2/2 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1034] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1061] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1059] 0.00 0.00 2/2 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1038] 0.00 0.00 2/2 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1036] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1045] 0.00 0.00 2/2 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1025] 0.00 0.00 2/2 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1031] 0.00 0.00 2/2 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1042] 0.00 0.00 2/2 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1040] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1047] 0.00 0.00 2/2 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1029] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1067] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1065] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1063] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1073] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1071] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1069] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [947] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1053] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1051] 0.00 0.00 2/2 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1023] 0.00 0.00 2/2 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1027] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1057] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1055] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameterSize() const [1099] 0.00 0.00 2/3 ProtoMol::IMDElf::send_coords(ProtoMol::Vector3DBlock const&) [832] 0.00 0.00 2/6 ProtoMol::GravitationForce::getParameters(std::vector >&) const [747] 0.00 0.00 2/2 ProtoMol::HarmDihedralSystemForce::getIdNoAlias() const [1004] 0.00 0.00 2/3 ProtoMol::Force::makeTimeForce(ProtoMol::Force*) const [857] 0.00 0.00 2/3 ProtoMol::ElectricFieldSystemForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) [819] 0.00 0.00 2/3 ProtoMol::ExternalMagneticFieldExtendedForce::ExternalMagneticFieldExtendedForce(ProtoMol::Vector3D const&) [827] 0.00 0.00 2/2 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1124] 0.00 0.00 2/2 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1123] 0.00 0.00 2/1011 ProtoMol::SemiGenericTopology::getBoundingbox(ProtoMol::Vector3DBlock const&, ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [419] 0.00 0.00 1/3 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Vector3DBlock const&) [861] 0.00 0.00 1/4 ProtoMol::AbstractEnumType::getPossibleValues(std::basic_string, std::allocator >) [777] 0.00 0.00 1/2 ProtoMol::PLeapfrogIntegrator::PLeapfrogIntegrator(double, ProtoMol::ForceGroup*) [883] 0.00 0.00 1/2 ProtoMol::ModifierPostForceThermostat::doExecute() [889] 0.00 0.00 1/1 ProtoMol::Integrator::forward() [1153] 0.00 0.00 1/3 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::init() [830] 0.00 0.00 1/4 ProtoMol::HessianInt::absSort() [773] 0.00 0.00 1/4 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::EquilibriumMOLLYIntegrator::HydrogenBond const&) [803] 0.00 0.00 1/3 ProtoMol::EquilibriumMOLLYIntegrator::luDcmp(double (&) [4][4], int, int (&) [4], double&) const [856] 0.00 0.00 1/2 ProtoMol::DihedralHMCIntegrator::~DihedralHMCIntegrator() [886] 0.00 0.00 1/3 void ProtoMol::Force::setParameter(std::basic_string, std::allocator >&, unsigned int, int) [829] 0.00 0.00 1/3 ProtoMol::DLMCIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [810] 0.00 0.00 1/3 ProtoMol::BSplineMOLLYIntegrator::calculateMOLLYForcesBonded() [818] 17 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] 17 ProtoMol::OutputFactoryDetails::doPrint() const [59] 1 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] ----------------------------------------------- 6 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 6 ProtoMol::ForceFactoryDetails::make(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) [729] [54] 0.0 0.00 0.00 6+6 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 526/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 10/309 ProtoMol::ForceFactoryDetails::splitForceString(std::basic_string, std::allocator > const&) const [51] 0.00 0.00 12/12 ProtoMol::normalizeString(std::basic_string, std::allocator > const&) [82] 0.00 0.00 6/602 ProtoMol::removeBeginEndBlanks(std::basic_string, std::allocator > const&) [47] 0.00 0.00 42/534 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator > >, std::pair, std::allocator >, std::basic_string, std::allocator > >, std::_Identity, std::allocator >, std::basic_string, std::allocator > > >, std::less, std::allocator >, std::basic_string, std::allocator > > >, std::allocator, std::allocator >, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator >, std::basic_string, std::allocator > > >*) [436] 0.00 0.00 18/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 14/633 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >*) [432] 0.00 0.00 12/70948 ProtoMol::equalStartNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [343] 0.00 0.00 12/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] 0.00 0.00 10/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 8/8 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::find(std::basic_string, std::allocator > const&) [702] 0.00 0.00 6/612 ProtoMol::splitString(std::basic_string, std::allocator > const&) [433] 0.00 0.00 6/438 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator >, std::_Identity, std::allocator > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::basic_string, std::allocator > const&) [459] 0.00 0.00 6/571 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_fill_insert(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > const&) [434] 0.00 0.00 6/977 std::map, std::allocator >, ProtoMol::ForceFactoryDetails::ForceType, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::operator[](std::basic_string, std::allocator > const&) [422] 0.00 0.00 6/7 ProtoMol::SystemTimeForce::SystemTimeForce(ProtoMol::Force*) [707] 0.00 0.00 6/23 ProtoMol::Report::MyStreamer::operator<<(short) [613] 0.00 0.00 6/1058 ProtoMol::Report::recoverable(ProtoMol::Report::MyStreamer&) [418] 0.00 0.00 4/550 void std::fill<__gnu_cxx::__normal_iterator > >, ProtoMol::Value>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, ProtoMol::Value const&) [435] 0.00 0.00 4/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/9976 ProtoMol::equalBeginNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [361] 0.00 0.00 2/164 ProtoMol::Value::Value(ProtoMol::Value const&, ProtoMol::Value::Undefined const*) [496] 0.00 0.00 2/181 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 2/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/7 ProtoMol::Value::Value(ProtoMol::Vector3D const&, ProtoMol::Value::Undefined const*) [710] 0.00 0.00 2/3 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::Value const&) [862] 0.00 0.00 1/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameterSize() const [1088] 0.00 0.00 1/3 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [823] 0.00 0.00 1/3 ProtoMol::AngleSystemForce::getParameterSize() const [842] 0.00 0.00 1/3 ProtoMol::BondSystemForce::getParameterSize() const [840] 0.00 0.00 1/2 ProtoMol::DihedralSystemForce::getParameterSize() const [922] 0.00 0.00 1/2 ProtoMol::ImproperSystemForce::getParameterSize() const [923] 0.00 0.00 1/6 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [748] 0.00 0.00 1/6 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [749] 6 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 6 ProtoMol::Force::make(std::basic_string, std::allocator >&, std::vector > const&) const [750] 6 ProtoMol::Makeable::getParameters() const [117] 6 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 1 ProtoMol::ForceFactoryDetails::updateCache() const [44] 6 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplars(ProtoMol::GenericTopology const*) [49] [55] 0.0 0.00 0.00 1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] 0.00 0.00 69/147 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 31/94 ProtoMol::Force::Force() [533] 0.00 0.00 31/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 31/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] 0.00 0.00 23/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 14/28 ProtoMol::CnSwitchingFunction::CnSwitchingFunction(double, double, double, double) [599] 0.00 0.00 14/23 ProtoMol::CmpCnCnSwitchingFunction::CmpCnCnSwitchingFunction(double, double, double, double) [612] 0.00 0.00 5/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 3/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 3/3 ProtoMol::CoulombEwaldRealTableForce::CoulombEwaldRealTableForce() [820] 0.00 0.00 2/2 ProtoMol::UniversalSwitchingFunction::UniversalSwitchingFunction() [888] 0.00 0.00 2/18 ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const [639] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1279] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1283] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1287] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1303] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1297] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1293] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1309] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1307] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1301] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1317] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1281] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1285] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1289] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1305] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1299] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1295] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1311] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1313] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1315] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1321] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1319] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1323] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1325] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1330] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1328] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1332] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1334] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1336] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1338] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1340] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1362] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1360] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1379] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1377] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1383] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1381] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1387] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1385] ----------------------------------------------- 0.00 0.00 1/1 main [16] [56] 0.0 0.00 0.00 1 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 184/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 72/1104 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 19/1076 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 1/1076 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 146/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 144/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 72/2172 ProtoMol::getBegin(std::basic_string, std::allocator > const&, unsigned int) [400] 0.00 0.00 19/407 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [463] 0.00 0.00 12/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 12/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 9/1178 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [413] 0.00 0.00 6/130 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [518] 0.00 0.00 4/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] 0.00 0.00 4/212 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [487] 0.00 0.00 3/85 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [541] 0.00 0.00 1/4 std::_Rb_tree, std::_Select1st >, std::less, std::allocator > >::find(ProtoMol::BSplineMOLLYIntegrator::BondIndex const&) [804] 0.00 0.00 1/2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [1112] 0.00 0.00 1/22 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::init() [616] 0.00 0.00 1/4 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [783] ----------------------------------------------- 0.00 0.00 4/444 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>::getId() [217] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [126] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [125] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [127] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [130] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [129] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [128] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [150] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [141] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [140] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [139] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [163] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [154] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [153] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [152] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [151] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [93] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [92] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [91] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [138] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [149] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [162] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [137] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [148] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [161] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [136] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [147] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [160] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [135] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [146] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [159] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [134] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [145] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [158] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [133] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [144] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [157] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [132] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [143] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [156] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [131] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [142] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [155] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [208] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [105] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [106] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [108] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [107] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [90] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [86] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [85] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [216] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [115] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo::getId() [112] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [120] 0.00 0.00 8/444 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [119] [57] 0.0 0.00 0.00 444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 264/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] ----------------------------------------------- 0.00 0.00 1/32 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] 0.00 0.00 1/32 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 0.00 0.00 2/32 ProtoMol::Output::isIdDefined(ProtoMol::Configuration const*) const [45] 0.00 0.00 2/32 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 2/32 ProtoMol::OutputScreen::OutputScreen(int) [89] 0.00 0.00 10/32 main [16] 0.00 0.00 14/32 ProtoMol::ConfigurationReader::read(ProtoMol::Configuration&) [67] [58] 0.0 0.00 0.00 32 ProtoMol::Configuration::print() const [58] 0.00 0.00 158/1104 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 56/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 214/460 __tcf_1 [458] 0.00 0.00 164/2172 ProtoMol::getBegin(std::basic_string, std::allocator > const&, unsigned int) [400] 0.00 0.00 164/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 31/111 ProtoMol::Configuration::valid(std::basic_string, std::allocator > const&) const [528] 0.00 0.00 4/212 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [487] 0.00 0.00 3/50 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [568] 0.00 0.00 3/248 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [479] 0.00 0.00 2/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] 0.00 0.00 1/130 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [518] 0.00 0.00 1/1178 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [413] 0.00 0.00 1/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] 0.00 0.00 1/407 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [463] ----------------------------------------------- 1 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 17 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1/1076 _fini [18] 0.00 0.00 2/1076 main [16] [59] 0.0 0.00 0.00 21 ProtoMol::OutputFactoryDetails::doPrint() const [59] 0.00 0.00 114/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 91/1104 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 182/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 91/2172 ProtoMol::getBegin(std::basic_string, std::allocator > const&, unsigned int) [400] 0.00 0.00 1/9 ProtoMol::OutputFile::~OutputFile() [681] 23 ProtoMol::Makeable::getParameters() const [117] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplars(ProtoMol::GenericTopology const*) [49] [60] 0.0 0.00 0.00 1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] 0.00 0.00 25/147 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Force const*) [205] 0.00 0.00 2/1076 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 2/6189 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_insert_aux(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [367] 0.00 0.00 2/151 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::lower_bound(std::basic_string, std::allocator > const&) [505] 0.00 0.00 2/151 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Force const*> >, std::pair, std::allocator > const, ProtoMol::Force const*> const&) [506] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1425] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1419] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1422] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1413] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1416] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1410] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1407] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1401] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1404] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1395] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1398] 0.00 0.00 1/1 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1392] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1429] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1431] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1433] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1435] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1437] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1439] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1441] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1443] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1445] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1447] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1449] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1451] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1453] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1455] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1457] ----------------------------------------------- 19 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 2 ProtoMol::registerIntegratorExemplars() [123] 18 ProtoMol::registerOutputExemplars() [628] [61] 0.0 0.00 0.00 20+19 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 19/1522 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Integrator const* const&) [23] 0.00 0.00 1/3 ProtoMol::NoseNVTLeapfrogIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [296] 0.00 0.00 1/5 ProtoMol::NormModeMin::updtConstrainedModes(bool, double) [293] 0.00 0.00 1/5 ProtoMol::LeapfrogIntegrator::updateBeta(double) [294] 0.00 0.00 144/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 30/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] 0.00 0.00 22/22 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Integrator const*> >, std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) [618] 0.00 0.00 19/38 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) [582] 0.00 0.00 19/19 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) [632] 0.00 0.00 2/4 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::EquilibriumMOLLYIntegrator::HydrogenBond const&) [803] 0.00 0.00 1/3 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Vector3DBlock const&) [861] 0.00 0.00 1/4 ProtoMol::AbstractEnumType::getPossibleValues(std::basic_string, std::allocator >) [777] 0.00 0.00 1/2 ProtoMol::PaulTrapIntegrator::PaulTrapIntegrator() [880] 0.00 0.00 1/2 ProtoMol::PLeapfrogIntegrator::PLeapfrogIntegrator(double, ProtoMol::ForceGroup*) [883] 0.00 0.00 1/2 ProtoMol::ModifierPostForceThermostat::doExecute() [889] 0.00 0.00 1/8 ProtoMol::MCIntegrator::~MCIntegrator() [688] 0.00 0.00 1/3 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::init() [830] 0.00 0.00 1/4 ProtoMol::HessianInt::absSort() [773] 0.00 0.00 1/3 ProtoMol::EquilibriumMOLLYIntegrator::luDcmp(double (&) [4][4], int, int (&) [4], double&) const [856] 0.00 0.00 1/2 ProtoMol::DihedralHMCIntegrator::~DihedralHMCIntegrator() [886] 0.00 0.00 1/3 void ProtoMol::Force::setParameter(std::basic_string, std::allocator >&, unsigned int, int) [829] 0.00 0.00 1/3 ProtoMol::DLMCIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [810] 0.00 0.00 1/4 std::_Rb_tree, std::_Select1st >, std::less, std::allocator > >::find(ProtoMol::BSplineMOLLYIntegrator::BondIndex const&) [804] 0.00 0.00 1/3 ProtoMol::BSplineMOLLYIntegrator::calculateMOLLYForcesBonded() [818] 19 ProtoMol::Makeable::getParameters() const [117] 19 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] ----------------------------------------------- 0.00 0.00 1/1 main [16] [62] 0.0 0.00 0.00 1 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 85/1104 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 85/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 85/2172 ProtoMol::getBegin(std::basic_string, std::allocator > const&, unsigned int) [400] 0.00 0.00 85/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 50/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] 0.00 0.00 35/212 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [487] 0.00 0.00 27/1178 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [413] 0.00 0.00 12/407 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [463] 0.00 0.00 12/50 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [568] 0.00 0.00 11/130 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [518] 0.00 0.00 3/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 3/248 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [479] 0.00 0.00 2/85 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [541] 0.00 0.00 1/4 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [801] 0.00 0.00 1/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 1/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplars(ProtoMol::GenericTopology const*) [49] [63] 0.0 0.00 0.00 1 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] 0.00 0.00 23/147 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 24/116 std::vector >::~vector() [523] 0.00 0.00 12/94 ProtoMol::Force::Force() [533] 0.00 0.00 12/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 3/20 ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [622] 0.00 0.00 3/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 3/28 ProtoMol::CnSwitchingFunction::CnSwitchingFunction(double, double, double, double) [599] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() [890] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1475] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() [1476] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1472] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1473] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1466] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() [1467] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1465] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1462] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1632] ----------------------------------------------- 0.00 0.00 2/2 main [16] [64] 0.0 0.00 0.00 2 ProtoMol::OutputFactoryDetails::doRegisterHelpText() const [64] 0.00 0.00 1/1 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [65] 0.00 0.00 1/1 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::OutputFactoryDetails::doRegisterHelpText() const [64] [65] 0.0 0.00 0.00 1 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [65] 0.00 0.00 23/1076 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 47/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 335/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 91/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 91/162 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] 0.00 0.00 47/56 ProtoMol::Configuration::setText(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [561] 0.00 0.00 27/1178 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [413] 0.00 0.00 24/212 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [487] 0.00 0.00 22/22 ProtoMol::OutputBSDL::~OutputBSDL() [615] 0.00 0.00 18/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] 0.00 0.00 11/407 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [463] 0.00 0.00 10/130 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [518] 0.00 0.00 1/85 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [541] 0.00 0.00 1/2 ProtoMol::OutputState::doFinalize(int) [871] ----------------------------------------------- [66] 0.0 0.00 0.00 11112+472 [66] 0.00 0.00 2 ProtoMol::ConfigurationReader::read(ProtoMol::Configuration&) [67] 0.00 0.00 1 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] 0.00 0.00 7984 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [364] 0.00 0.00 3577 ProtoMol::File::open(char const*) [383] 0.00 0.00 17 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Atom const&) [644] 0.00 0.00 2 ProtoMol::PSFReader::tryFormat() [910] ----------------------------------------------- 1 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [364] 0.00 0.00 1/11112 main [16] [67] 0.0 0.00 0.00 2 ProtoMol::ConfigurationReader::read(ProtoMol::Configuration&) [67] 0.00 0.00 14/32 ProtoMol::Configuration::print() const [58] 0.00 0.00 14/26 ProtoMol::Value::read(std::basic_istream >&) [74] 0.00 0.00 28/84 ProtoMol::Configuration::set(std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [276] 0.00 0.00 58/469 std::basic_string, std::allocator >::basic_string(char*, char*, std::allocator const&) [456] 0.00 0.00 55/55 ProtoMol::DCDTrajectoryWriter::open(char const*, double, unsigned int, bool) [562] 0.00 0.00 1/5 ProtoMol::Writer::Writer(std::_Ios_Openmode) [767] 0.00 0.00 1/8 ProtoMol::File::open() [692] 56 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [364] 55 ProtoMol::File::open(char const*) [383] 1 ProtoMol::ConfigurationReader::~ConfigurationReader() [1216] ----------------------------------------------- [68] 0.0 0.00 0.00 ProtoMol::OutputFactoryDetails::~OutputFactoryDetails() [68] 0.00 0.00 1/1 ProtoMol::OutputFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) const [70] 0.00 0.00 1/1076 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 0.00 0.00 1/1076 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 1/3 ProtoMol::OutputDCDTrajectory::doRun(int) [219] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplars(ProtoMol::GenericTopology const*) [49] [69] 0.0 0.00 0.00 1 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] 0.00 0.00 14/147 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 14/116 std::vector >::~vector() [523] 0.00 0.00 7/94 ProtoMol::Force::Force() [533] 0.00 0.00 7/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 4/4 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [780] 0.00 0.00 2/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 2/28 ProtoMol::CnSwitchingFunction::CnSwitchingFunction(double, double, double, double) [599] 0.00 0.00 2/23 ProtoMol::CmpCnCnSwitchingFunction::CmpCnCnSwitchingFunction(double, double, double, double) [612] 0.00 0.00 1/1 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1259] 0.00 0.00 1/20 ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [622] 0.00 0.00 1/1 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1260] 0.00 0.00 1/1 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1257] 0.00 0.00 1/1 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1258] 0.00 0.00 1/1 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1261] 0.00 0.00 1/1 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1262] 0.00 0.00 1/1 ProtoMol::NonbondedFullSystemForce >::~NonbondedFullSystemForce() [1263] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::OutputFactoryDetails::~OutputFactoryDetails() [68] [70] 0.0 0.00 0.00 1 ProtoMol::OutputFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) const [70] 0.00 0.00 22/1076 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 22/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 142/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 22/25 ProtoMol::Value::Value(double) [607] 0.00 0.00 22/162 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplars(ProtoMol::GenericTopology const*) [49] [71] 0.0 0.00 0.00 1 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [71] 0.00 0.00 5/147 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::WrapperMetaForce::WrapperMetaForce(std::basic_string, std::allocator >, bool, ProtoMol::Force*, std::basic_string, std::allocator >, ProtoMol::Force*, std::basic_string, std::allocator >) [73] 0.00 0.00 1/2 ProtoMol::WrapperMetaForce::WrapperMetaForce(std::basic_string, std::allocator >, bool, ProtoMol::Force*, std::basic_string, std::allocator >) [99] 0.00 0.00 6/94 ProtoMol::Force::Force() [533] 0.00 0.00 5/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] 0.00 0.00 4/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 4/20 ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [622] 0.00 0.00 3/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::~NonbondedCutoffForce() [1232] ----------------------------------------------- 0.00 0.00 2/8 ProtoMol::WrapperMetaForce::WrapperMetaForce(std::basic_string, std::allocator >, bool, ProtoMol::Force*, std::basic_string, std::allocator >) [99] 0.00 0.00 6/8 ProtoMol::WrapperMetaForce::WrapperMetaForce(std::basic_string, std::allocator >, bool, ProtoMol::Force*, std::basic_string, std::allocator >, ProtoMol::Force*, std::basic_string, std::allocator >) [73] [72] 0.0 0.00 0.00 8 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [72] 0.00 0.00 16/1076 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 90/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 34/633 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >*) [432] 0.00 0.00 22/550 void std::fill<__gnu_cxx::__normal_iterator > >, ProtoMol::Value>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, ProtoMol::Value const&) [435] 0.00 0.00 18/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 8/534 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator > >, std::pair, std::allocator >, std::basic_string, std::allocator > >, std::_Identity, std::allocator >, std::basic_string, std::allocator > > >, std::less, std::allocator >, std::basic_string, std::allocator > > >, std::allocator, std::allocator >, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator >, std::basic_string, std::allocator > > >*) [436] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 8/17 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::MakeableDefinition const&) [643] 0.00 0.00 5/181 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [494] 0.00 0.00 4/4 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [778] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const [928] 0.00 0.00 1/3 ProtoMol::AngleSystemForce::getParameterSize() const [842] 0.00 0.00 1/3 ProtoMol::BondSystemForce::getParameterSize() const [840] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::ExtendedForce::~ExtendedForce() [101] 0.00 0.00 2/3 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [71] [73] 0.0 0.00 0.00 3 ProtoMol::WrapperMetaForce::WrapperMetaForce(std::basic_string, std::allocator >, bool, ProtoMol::Force*, std::basic_string, std::allocator >, ProtoMol::Force*, std::basic_string, std::allocator >) [73] 0.00 0.00 6/8 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [72] ----------------------------------------------- 0.00 0.00 1/26 main [16] 0.00 0.00 3/26 ProtoMol::OutputPaulTrap::getParameters(std::vector >&) const [212] 0.00 0.00 8/26 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 0.00 0.00 14/26 ProtoMol::ConfigurationReader::read(ProtoMol::Configuration&) [67] [74] 0.0 0.00 0.00 26 ProtoMol::Value::read(std::basic_istream >&) [74] 0.00 0.00 1/1 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::read(std::basic_istream >&) [80] 0.00 0.00 7/7 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [97] 0.00 0.00 6/6 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::read(std::basic_istream >&) [738] 0.00 0.00 4/4 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [784] 0.00 0.00 2/2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [1111] 0.00 0.00 1/1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::read(std::basic_istream >&) [1490] 0.00 0.00 1/1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::read(std::basic_istream >&) [1492] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplars(ProtoMol::GenericTopology const*) [49] [75] 0.0 0.00 0.00 1 ProtoMol::registerForceExemplarsBonded(ProtoMol::PeriodicBoundaryConditions const*) [75] 0.00 0.00 5/147 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] ----------------------------------------------- 1 ProtoMol::registerOutputExemplars() [628] 1 ProtoMol::IntegratorFactoryDetails::IntegratorInput::IntegratorInput(ProtoMol::IntegratorFactoryDetails::IntegratorInput const&) [763] [76] 0.0 0.00 0.00 2 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 0.00 0.00 24/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/26 ProtoMol::Value::read(std::basic_istream >&) [74] 0.00 0.00 26/238 ProtoMol::toString(bool) [482] 0.00 0.00 7/7 ProtoMol::ForceGroup::evaluateExtendedForces(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) const [713] 0.00 0.00 6/6 ProtoMol::SystemTimeForce::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [725] 0.00 0.00 6/6 ProtoMol::ForceGroup::~ForceGroup() [723] 0.00 0.00 6/44 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Value const&) [577] 0.00 0.00 5/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/6 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Integrator const*> >*) [755] 0.00 0.00 4/6189 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_insert_aux(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [367] 0.00 0.00 2/3 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [863] 0.00 0.00 2/6020 ProtoMol::toInt(std::basic_string, std::allocator > const&, int&) [368] 0.00 0.00 1/164 ProtoMol::Value::Value(ProtoMol::Value const&, ProtoMol::Value::Undefined const*) [496] 0.00 0.00 1/181 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 1/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 1/3 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::Value const&) [862] 0.00 0.00 1/1 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&) [1495] 6 ProtoMol::ForceFactoryDetails::make(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) [729] 2 ProtoMol::IntegratorFactoryDetails::IntegratorInput::IntegratorInput(ProtoMol::IntegratorFactoryDetails::IntegratorInput const&) [763] 2 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] 1 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput const&) [1665] 1 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] ----------------------------------------------- 0.00 0.00 1/1 main [16] [77] 0.0 0.00 0.00 1 ProtoMol::TopologyFactoryDetails::doPrint() const [77] 0.00 0.00 13/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 10/1104 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 2/1076 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 1/1076 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 22/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 10/2172 ProtoMol::getBegin(std::basic_string, std::allocator > const&, unsigned int) [400] 0.00 0.00 1/4 ProtoMol::SemiGenericTopology::getDefaults(ProtoMol::Vector3DBlock const&) const [794] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplars(ProtoMol::GenericTopology const*) [49] [78] 0.0 0.00 0.00 1 ProtoMol::registerForceExemplarsOther(ProtoMol::VacuumBoundaryConditions const*, ProtoMol::CubicCellManager const*) [78] 0.00 0.00 4/147 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 1/1 ProtoMol::ExternalMagneticFieldExtendedForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) [1479] 0.00 0.00 1/1 ProtoMol::ExternalGravitationSystemForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) [1460] 0.00 0.00 1/3 ProtoMol::HapticSystemForce::getParameters(std::vector >&) const [843] 0.00 0.00 1/3 ProtoMol::FrictionExtendedForce::getParameters(std::vector >&) const [852] ----------------------------------------------- 0.00 0.00 1/501 ProtoMol::Integrator::getIntegratorDefinitionAll() const [283] 0.00 0.00 500/501 global constructors keyed to _ZN8ProtoMol18LeapfrogIntegrator7keywordE [33] [79] 0.0 0.00 0.00 501 ProtoMol::Integrator::getIntegratorDefinition() const [79] 0.00 0.00 1/1 ProtoMol::ForceGroup::getDefinition(std::vector >&) const [84] 0.00 0.00 1/1076 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1/1076 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] 0.00 0.00 1000/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 500/3515 ProtoMol::Report::allslavesserial(ProtoMol::Report::MyStreamer&) [384] 0.00 0.00 500/3505 ProtoMol::Report::MyStreamer::operator<<(unsigned short) [385] 0.00 0.00 500/5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] 0.00 0.00 500/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Value::read(std::basic_istream >&) [74] [80] 0.0 0.00 0.00 1 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::read(std::basic_istream >&) [80] 0.00 0.00 29/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::OutputFactoryDetails::doRegisterHelpText() const [64] [81] 0.0 0.00 0.00 1 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 2/32 ProtoMol::Configuration::print() const [58] 0.00 0.00 2/1076 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 1/1076 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] 0.00 0.00 1/3 ProtoMol::OutputDCDTrajectory::doRun(int) [219] 0.00 0.00 158/159 ProtoMol::FactoryBase::~FactoryBase() [500] 0.00 0.00 50/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] 0.00 0.00 35/212 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [487] 0.00 0.00 27/1178 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [413] 0.00 0.00 12/407 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [463] 0.00 0.00 12/50 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [568] 0.00 0.00 11/130 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [518] 0.00 0.00 3/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 3/248 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [479] 0.00 0.00 2/85 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [541] 0.00 0.00 2/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 1/1 ProtoMol::Output::getScope() const [1656] 0.00 0.00 1/4 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [801] 0.00 0.00 1/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 1/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] 0.00 0.00 1/164 ProtoMol::Value::Value(ProtoMol::Value const&, ProtoMol::Value::Undefined const*) [496] 0.00 0.00 1/3 ProtoMol::Value* std::__uninitialized_fill_n_aux(ProtoMol::Value*, unsigned int, ProtoMol::Value const&, __false_type) [870] ----------------------------------------------- 0.00 0.00 12/12 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] [82] 0.0 0.00 0.00 12 ProtoMol::normalizeString(std::basic_string, std::allocator > const&) [82] 0.00 0.00 26/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] ----------------------------------------------- 0.00 0.00 6/6 ProtoMol::ForceGroup::getDefinition(std::vector >&) const [84] [83] 0.0 0.00 0.00 6 ProtoMol::Makeable::getDefinition() const [83] 0.00 0.00 6/1076 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 6/6 ProtoMol::TimeForce::doSetParameters(std::basic_string, std::allocator >&, std::vector >) [741] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/14227 ProtoMol::Value::operator unsigned int() const [354] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Integrator::getIntegratorDefinition() const [79] [84] 0.0 0.00 0.00 1 ProtoMol::ForceGroup::getDefinition(std::vector >&) const [84] 0.00 0.00 6/6 ProtoMol::Makeable::getDefinition() const [83] 0.00 0.00 3006/3006 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [392] 0.00 0.00 3006/3006 ProtoMol::SystemTimeForce::SystemTimeForce(ProtoMol::Force*) [391] 0.00 0.00 501/4009 ProtoMol::Timer::start() [382] 0.00 0.00 4/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/17 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::MakeableDefinition const&) [643] 0.00 0.00 2/20 ProtoMol::MakeableDefinition::MakeableDefinition(ProtoMol::MakeableDefinition const&) [621] ----------------------------------------------- 0.00 0.00 2/4 ProtoMol::LookUpTableBase, 6u, double>::LookUpTableBase(double, double, int, ProtoMol::CoulombMultiGridDirectTableForceBase::LookUpValues const&, ProtoMol::CutoffSwitchingFunction const&, unsigned int) [121] 0.00 0.00 2/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [85] 0.0 0.00 0.00 4 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [85] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [86] 0.00 0.00 6/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 32/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 8/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [85] 0.00 0.00 2/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [86] 0.0 0.00 0.00 4 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [86] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [90] 0.00 0.00 6/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 32/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 8/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- [87] 0.0 0.00 0.00 ProtoMol::Integrator::~Integrator() [87] 0.00 0.00 2/1502 ProtoMol::computePhiDihedral(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, int) [24] 0.00 0.00 1/1 ProtoMol::Integrator::deleteInternalModifiers() [1152] 0.00 0.00 1/1 ProtoMol::Integrator::postStepModify() [1151] ----------------------------------------------- [88] 0.0 0.00 0.00 ProtoMol::TopologyFactoryDetails::TopologyFactoryDetails(ProtoMol::TopologyFactoryDetails const&) [88] 0.00 0.00 2/2 ProtoMol::GenericTopology::make(std::basic_string, std::allocator >&, std::vector > const&) const [100] 0.00 0.00 1/1076 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 4/10 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::find(std::basic_string, std::allocator > const&) const [675] ----------------------------------------------- [89] 0.0 0.00 0.00 ProtoMol::OutputScreen::OutputScreen(int) [89] 0.00 0.00 2/32 ProtoMol::Configuration::print() const [58] 0.00 0.00 1/1076 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [86] 0.00 0.00 2/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [90] 0.0 0.00 0.00 4 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [90] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [107] 0.00 0.00 6/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 32/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 8/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [94] [91] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [91] 0.00 0.00 12/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 30/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [95] [92] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [92] 0.00 0.00 12/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 30/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [96] [93] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [93] 0.00 0.00 12/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 30/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [94] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [94] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [91] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [95] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [95] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [92] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [96] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [96] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [93] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 7/7 ProtoMol::Value::read(std::basic_istream >&) [74] [97] 0.0 0.00 0.00 7 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [97] 0.00 0.00 16/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 27/238 ProtoMol::toString(bool) [482] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplars(ProtoMol::GenericTopology const*) [49] [98] 0.0 0.00 0.00 1 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*) [98] 0.00 0.00 1/147 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 1/2 ProtoMol::WrapperMetaForce::WrapperMetaForce(std::basic_string, std::allocator >, bool, ProtoMol::Force*, std::basic_string, std::allocator >) [99] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*) [98] 0.00 0.00 1/2 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [71] [99] 0.0 0.00 0.00 2 ProtoMol::WrapperMetaForce::WrapperMetaForce(std::basic_string, std::allocator >, bool, ProtoMol::Force*, std::basic_string, std::allocator >) [99] 0.00 0.00 2/8 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [72] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::TopologyFactoryDetails::TopologyFactoryDetails(ProtoMol::TopologyFactoryDetails const&) [88] [100] 0.0 0.00 0.00 2 ProtoMol::GenericTopology::make(std::basic_string, std::allocator >&, std::vector > const&) const [100] 0.00 0.00 2/1076 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 1/1076 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1/1076 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 7/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 7/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 1/1 ProtoMol::Topology::doMake(std::basic_string, std::allocator >&, std::vector >) const [1659] ----------------------------------------------- [101] 0.0 0.00 0.00 ProtoMol::ExtendedForce::~ExtendedForce() [101] 0.00 0.00 1/3 ProtoMol::WrapperMetaForce::WrapperMetaForce(std::basic_string, std::allocator >, bool, ProtoMol::Force*, std::basic_string, std::allocator >, ProtoMol::Force*, std::basic_string, std::allocator >) [73] ----------------------------------------------- 0.00 0.00 2/2 main [16] [102] 0.0 0.00 0.00 2 ProtoMol::operator>>(ProtoMol::InputPosVel&, ProtoMol::Vector3DBlock&) [102] 0.00 0.00 1/1 ProtoMol::operator>>(ProtoMol::PDBReader&, ProtoMol::XYZ&) [104] 0.00 0.00 4/5 ProtoMol::PDBReader::tryFormat() [282] 0.00 0.00 1/11112 ProtoMol::File::open(char const*) [383] 0.00 0.00 2/2 ProtoMol::PDBReader::~PDBReader() [909] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::operator>>(ProtoMol::PDBReader&, ProtoMol::XYZ&) [104] [103] 0.0 0.00 0.00 1 ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) [103] 0.00 0.00 1103/11112 ProtoMol::File::open(char const*) [383] 0.00 0.00 1/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 1/5 ProtoMol::PDBReader::tryFormat() [282] 0.00 0.00 11011/13379 ProtoMol::toVector3D(std::basic_string, std::allocator > const&, ProtoMol::Vector3D&) [356] 0.00 0.00 8808/20063 ProtoMol::mergeString(std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [352] 0.00 0.00 3306/70948 ProtoMol::equalStartNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [343] 0.00 0.00 1101/2172 ProtoMol::getBegin(std::basic_string, std::allocator > const&, unsigned int) [400] 0.00 0.00 1101/1101 ProtoMol::PDB::Atom::Atom(std::basic_string, std::allocator >, int, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, int, std::basic_string, std::allocator >, double, double, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, int) [416] 0.00 0.00 12/12 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PDB::Atom const&) [666] 0.00 0.00 1/5 std::vector >::operator=(std::vector > const&) [771] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1680] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1679] 0.00 0.00 1/8 ProtoMol::File::open() [692] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::operator>>(ProtoMol::InputPosVel&, ProtoMol::Vector3DBlock&) [102] [104] 0.0 0.00 0.00 1 ProtoMol::operator>>(ProtoMol::PDBReader&, ProtoMol::XYZ&) [104] 0.00 0.00 1/1 ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) [103] ----------------------------------------------- 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [106] 0.00 0.00 2/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [105] 0.0 0.00 0.00 4 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [105] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [208] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 26/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 8/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [108] 0.00 0.00 2/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [106] 0.0 0.00 0.00 4 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [106] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [105] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 26/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 8/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [90] 0.00 0.00 2/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [107] 0.0 0.00 0.00 4 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [107] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [108] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 26/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 8/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [107] 0.00 0.00 2/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [108] 0.0 0.00 0.00 4 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [108] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [106] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 26/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 8/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- [109] 0.0 0.00 0.00 ProtoMol::OutputCollection::adoptOutput(ProtoMol::Output*) [109] 0.00 0.00 1/1 ProtoMol::OutputScreen::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [124] 0.00 0.00 1/503 ProtoMol::Output::isIdDefined(ProtoMol::Configuration const*) const [45] 0.00 0.00 1/1 ProtoMol::OutputCache::temperatureForWater() const [1521] ----------------------------------------------- 23 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 23 ProtoMol::registerTopologyExemplars() [609] [110] 0.0 0.00 0.00 23+23 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 1/1135 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, int> const&) [25] 0.00 0.00 182/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 29/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] 0.00 0.00 24/24 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Output const*> >, std::pair, std::allocator > const, ProtoMol::Output const*> const&) [611] 0.00 0.00 23/46 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Output const*> const&) [574] 0.00 0.00 23/24 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Output const* const&) [610] 0.00 0.00 23/23 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::Output const*> const&) [614] 0.00 0.00 1/7 ProtoMol::TopologyFactoryDetails::doRegisterHelpText() const [717] 0.00 0.00 1/6 ProtoMol::OutputXYZBinTrajectoryVel::doInitialize() [735] 0.00 0.00 1/6 ProtoMol::OutputXYZBinTrajectoryPos::doInitialize() [734] 0.00 0.00 1/6 ProtoMol::OutputXYZTrajectoryVel::doInitialize() [733] 0.00 0.00 1/6 ProtoMol::OutputXYZTrajectoryPos::doInitialize() [732] 0.00 0.00 1/18 ProtoMol::OutputXYZTrajectoryForce::doInitialize() [638] 0.00 0.00 1/19 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::OutputState::orderParam const&) [631] 0.00 0.00 1/19 ProtoMol::OutputState::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [629] 0.00 0.00 1/19 ProtoMol::OutputREMHistoryFile::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [630] 0.00 0.00 1/18 ProtoMol::OutputPaulTrap::~OutputPaulTrap() [637] 0.00 0.00 1/6 ProtoMol::OutputREMExchangeRate::OutputREMExchangeRate(std::basic_string, std::allocator > const&, int, int, int, double) [731] 0.00 0.00 1/2 ProtoMol::OutputPaulTrap::OutputPaulTrap(std::basic_string, std::allocator > const&, int, int, int, double, double, double, std::basic_string, std::allocator > const&, bool, bool) [876] 0.00 0.00 1/6 ProtoMol::OutputMomentum::OutputMomentum(std::basic_string, std::allocator > const&, int, int, int, double) [724] 0.00 0.00 1/2 ProtoMol::OutputFinalXYZPos::~OutputFinalXYZPos() [879] 0.00 0.00 1/6 ProtoMol::OutputFinalXYZPos::OutputFinalXYZPos(std::basic_string, std::allocator > const&, bool) [728] 0.00 0.00 1/2 ProtoMol::OutputFinalXYZBinPos::~OutputFinalXYZBinPos() [885] 0.00 0.00 1/2 ProtoMol::OutputFinalPDBPos::~OutputFinalPDBPos() [878] 0.00 0.00 1/20 std::vector >, std::allocator > > >::operator=(std::vector >, std::allocator > > > const&) [625] 0.00 0.00 1/29 ProtoMol::OutputDihedrals::doFinalize(int) [597] 0.00 0.00 1/7 ProtoMol::OutputDiffusion::doRunCached(int) [706] 23 ProtoMol::Makeable::getParameters() const [117] 1 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] 1 ProtoMol::OutputFactoryDetails::doPrint() const [59] 23 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] ----------------------------------------------- 0.00 0.00 1/1 main [16] [111] 0.0 0.00 0.00 1 ProtoMol::OutputBSDL::~OutputBSDL() [111] 0.00 0.00 1/1135 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, int> const&) [25] ----------------------------------------------- 0.00 0.00 2/4 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [209] 0.00 0.00 2/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [112] 0.0 0.00 0.00 4 ProtoMol::OneAtomPairTwo::getId() [112] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo::getId() [115] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 20/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 8/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [113] 0.0 0.00 0.00 1 ProtoMol::FactoryBase::~FactoryBase() [113] 0.00 0.00 1/1 ProtoMol::TopologyFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [114] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::FactoryBase::~FactoryBase() [113] [114] 0.0 0.00 0.00 1 ProtoMol::TopologyFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [114] 0.00 0.00 2/1076 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 35/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 11/162 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] 0.00 0.00 10/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 3/248 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [479] 0.00 0.00 2/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 2/212 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [487] 0.00 0.00 2/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 1/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] ----------------------------------------------- 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo::getId() [112] 0.00 0.00 2/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [115] 0.0 0.00 0.00 4 ProtoMol::OneAtomPairTwo::getId() [115] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [216] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 20/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 8/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] ----------------------------------------------- [116] 0.0 0.00 0.00 ProtoMol::Output::~Output() [116] 0.00 0.00 1/1076 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 1/1076 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 0.00 0.00 1/1076 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 1 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] 2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) [834] 2 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [281] 6 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 6 ProtoMol::Force::make(std::basic_string, std::allocator >&, std::vector > const&) const [750] 19 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 23 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 23 ProtoMol::OutputFactoryDetails::doPrint() const [59] 0.00 0.00 1/1076 main [16] 0.00 0.00 1/1076 ProtoMol::Output::~Output() [225] 0.00 0.00 1/1076 ProtoMol::TopologyFactoryDetails::TopologyFactoryDetails(ProtoMol::TopologyFactoryDetails const&) [88] 0.00 0.00 1/1076 ProtoMol::GenericTopology::make(std::basic_string, std::allocator >&, std::vector > const&) const [100] 0.00 0.00 2/1076 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Force const*) [205] 0.00 0.00 2/1076 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 2/1076 ProtoMol::TopologyFactoryDetails::doPrint() const [77] 0.00 0.00 2/1076 ProtoMol::TopologyFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [114] 0.00 0.00 6/1076 ProtoMol::Makeable::getDefinition() const [83] 0.00 0.00 16/1076 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [72] 0.00 0.00 19/1076 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 23/1076 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [65] 0.00 0.00 147/1076 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 149/1076 ProtoMol::ForceFactoryDetails::doPrint() const [43] [117] 0.0 0.00 0.00 454 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [218] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> > >::getIdNoAlias() const [264] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const [272] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const [273] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::getIdNoAlias() const [278] 0.00 0.00 25/238 ProtoMol::toString(bool) [482] 0.00 0.00 10/10 std::vector >::operator=(std::vector > const&) [678] 0.00 0.00 10/181 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [494] 0.00 0.00 6/3012 ProtoMol::TimeForce::getIdNoAlias() const [390] 0.00 0.00 5/8 ProtoMol::Topology::getParameters(std::vector >&) const [700] 0.00 0.00 4/6 ProtoMol::BondSystemForce::getParameters(std::vector >&) const [745] 0.00 0.00 4/6 ProtoMol::AngleSystemForce::getParameters(std::vector >&) const [746] 0.00 0.00 4/16 ProtoMol::MTSIntegrator::getParameters(std::vector >&) const [647] 0.00 0.00 4/6 ProtoMol::MCIntegrator::getParameters(std::vector >&) const [744] 0.00 0.00 3/8 ProtoMol::AngleSystemForce::getIdNoAlias() const [696] 0.00 0.00 3/8 ProtoMol::BondSystemForce::getIdNoAlias() const [695] 0.00 0.00 3/3 global constructors keyed to _ZN8ProtoMol20OutputREMHistoryFile7keywordE [807] 0.00 0.00 3/4 ProtoMol::OutputREMExchangeRate::doFinalize(int) [779] 0.00 0.00 3/6 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [749] 0.00 0.00 3/5 ProtoMol::ImproperSystemForce::getParameters(std::vector >&) const [769] 0.00 0.00 3/5 ProtoMol::DihedralSystemForce::getParameters(std::vector >&) const [768] 0.00 0.00 3/6 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [748] 0.00 0.00 3/3 ProtoMol::Topology::getParameters(std::vector >&) const [860] 0.00 0.00 2/19 ProtoMol::OutputState::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [629] 0.00 0.00 2/7 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameterSize() const [718] 0.00 0.00 2/7 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [709] 0.00 0.00 2/7 ProtoMol::DihedralSystemForce::getIdNoAlias() const [715] 0.00 0.00 2/7 ProtoMol::ImproperSystemForce::getIdNoAlias() const [716] 0.00 0.00 2/1011 ProtoMol::SemiGenericTopology::getBoundingbox(ProtoMol::Vector3DBlock const&, ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [419] 0.00 0.00 2/2 ProtoMol::MagneticDipoleMirrorSystemForce::getParameters(std::vector >&) const [1105] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1083] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1090] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [997] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [995] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [993] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [998] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [996] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [994] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [946] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [945] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [944] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [990] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [975] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [963] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [989] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [974] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [962] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [988] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [973] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [961] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [987] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [972] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [960] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [986] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [971] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [959] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [985] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [970] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [958] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [984] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [969] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [957] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [983] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [968] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [956] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [978] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [991] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [976] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [964] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [951] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [979] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [982] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [967] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [955] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [950] 0.00 0.00 2/2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1020] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [980] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [981] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [992] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1100] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1104] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [965] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [966] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [977] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1086] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [953] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [954] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [952] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1101] 0.00 0.00 2/2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1019] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [949] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1103] 0.00 0.00 2/2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1014] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [936] 0.00 0.00 2/2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1016] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [938] 0.00 0.00 2/2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1018] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [941] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1102] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1096] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1098] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1094] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1092] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1089] 0.00 0.00 2/2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1012] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [934] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1081] 0.00 0.00 2/2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1010] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [932] 0.00 0.00 2/2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1008] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [930] 0.00 0.00 2/2 ProtoMol::HarmDihedralSystemForce::getParameters(std::vector >&) const [1005] 0.00 0.00 2/3 ProtoMol::HapticSystemForce::getParameters(std::vector >&) const [843] 0.00 0.00 2/3 ProtoMol::FrictionExtendedForce::getParameters(std::vector >&) const [852] 0.00 0.00 2/2 ProtoMol::ExternalMagneticFieldExtendedForce::getParameters(std::vector >&) const [1106] 0.00 0.00 2/2 ProtoMol::ExternalGravitationSystemForce::getParameters(std::vector >&) const [1075] 0.00 0.00 2/2 ProtoMol::ElectricFieldSystemForce::getParameters(std::vector >&) const [1006] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [942] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [943] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [948] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [939] 0.00 0.00 2/2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1013] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [935] 0.00 0.00 2/2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1015] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [937] 0.00 0.00 2/2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1017] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [940] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1085] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1095] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1097] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1093] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1091] 0.00 0.00 2/2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1011] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [933] 0.00 0.00 2/2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1009] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [931] 0.00 0.00 2/2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1087] 0.00 0.00 2/2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1007] 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [929] 0.00 0.00 2/2 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1026] 0.00 0.00 2/2 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 2/2 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 2/2 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1030] 0.00 0.00 2/2 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 2/2 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1024] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1072] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1068] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1070] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1074] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1064] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1060] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1062] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1066] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1056] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1052] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1054] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1058] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1048] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1046] 0.00 0.00 2/2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1050] 0.00 0.00 2/2 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1039] 0.00 0.00 2/2 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1037] 0.00 0.00 2/2 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1044] 0.00 0.00 2/2 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1043] 0.00 0.00 2/2 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1041] 0.00 0.00 2/2 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1035] 0.00 0.00 2/2 ProtoMol::ShadowHMCIntegrator::getParameters(std::vector >&) const [927] 0.00 0.00 2/2 ProtoMol::NormModeInt::getParameters(std::vector >&) const [915] 0.00 0.00 2/2 ProtoMol::DihedralHMCIntegrator::getParameters(std::vector >&) const [1000] 0.00 0.00 2/2 ProtoMol::BSplineMOLLYIntegrator::getParameters(std::vector >&) const [1002] 0.00 0.00 1/8 ProtoMol::MCIntegrator::~MCIntegrator() [688] 0.00 0.00 1/1 ProtoMol::PaulTrapExtendedForce::initialize(ProtoMol::GenericTopology const*) [1244] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1591] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [1613] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1546] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [1561] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1547] 12 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] 5 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 4 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] 3 ProtoMol::OutputXYZTrajectoryVel::getParameters(std::vector >&) const [795] 3 ProtoMol::OutputXYZTrajectoryPos::getParameters(std::vector >&) const [853] 3 ProtoMol::OutputXYZTrajectoryForce::getParameters(std::vector >&) const [798] 3 ProtoMol::OutputXYZBinTrajectoryVel::getParameters(std::vector >&) const [855] 3 ProtoMol::OutputXYZBinTrajectoryPos::getParameters(std::vector >&) const [854] 3 ProtoMol::OutputTemperatures::getParameters(std::vector >&) const [792] 3 ProtoMol::OutputState::getParameters(std::vector >&) const [838] 3 ProtoMol::OutputPDBFramePos::getParameters(std::vector >&) const [847] 3 ProtoMol::OutputPaulTrap::getParameters(std::vector >&) const [212] 3 ProtoMol::OutputFinalXYZVel::getParameters(std::vector >&) const [846] 3 ProtoMol::OutputFinalXYZPos::getParameters(std::vector >&) const [845] 3 ProtoMol::OutputFinalXYZBinVel::getParameters(std::vector >&) const [851] 3 ProtoMol::OutputFinalXYZBinPos::getParameters(std::vector >&) const [850] 3 ProtoMol::OutputFinalPDBPos::getParameters(std::vector >&) const [844] 3 ProtoMol::OutputDihedrals::getParameters(std::vector >&) const [841] 3 ProtoMol::OutputDCDTrajectory::getParameters(std::vector >&) const [849] 3 ProtoMol::OutputBSDL::getParameters(std::vector >&) const [837] 3 ProtoMol::OutputEnergies::getParameters(std::vector >&) const [839] 2 ProtoMol::registerIntegratorExemplars() [123] 2 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] 2 ProtoMol::NPTVerletIntegrator::getParameters(std::vector >&) const [925] 2 ProtoMol::NoseNVTLeapfrogIntegrator::getParameters(std::vector >&) const [1022] 2 ProtoMol::NormModeMin::getParameters(std::vector >&) const [916] 2 ProtoMol::LangevinImpulseIntegrator::getParameters(std::vector >&) const [1021] 2 ProtoMol::HessianInt::getParameters(std::vector >&) const [913] 2 ProtoMol::DMDLeapfrogIntegrator::getParameters(std::vector >&) const [999] 2 ProtoMol::CGMinimizer::getParameters(std::vector >&) const [914] 2 ProtoMol::BBKIntegrator::getParameters(std::vector >&) const [917] ----------------------------------------------- 0.00 0.00 1/1 main [16] [118] 0.0 0.00 0.00 1 ProtoMol::IntegratorDefinition::print() const [118] 0.00 0.00 11/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 7/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 3/44 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Value const&) [577] ----------------------------------------------- 0.00 0.00 2/4 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [211] 0.00 0.00 2/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [119] 0.0 0.00 0.00 4 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [119] 0.00 0.00 6/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 32/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 8/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] ----------------------------------------------- 0.00 0.00 2/4 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [210] 0.00 0.00 2/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [120] 0.0 0.00 0.00 4 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [120] 0.00 0.00 6/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 32/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 8/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [121] 0.0 0.00 0.00 2 ProtoMol::LookUpTableBase, 6u, double>::LookUpTableBase(double, double, int, ProtoMol::CoulombMultiGridDirectTableForceBase::LookUpValues const&, ProtoMol::CutoffSwitchingFunction const&, unsigned int) [121] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [85] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 1/1 main [16] [122] 0.0 0.00 0.00 1 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [122] 0.00 0.00 10/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 49/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 33/249 ProtoMol::toString(double) [478] 0.00 0.00 14/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 11/16 std::basic_string, std::allocator > ProtoMol::toString(unsigned int) [646] 0.00 0.00 7/44 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Value const&) [577] 0.00 0.00 7/2172 ProtoMol::getBegin(std::basic_string, std::allocator > const&, unsigned int) [400] 0.00 0.00 5/27 std::basic_string, std::allocator > ProtoMol::toString(int) [601] 0.00 0.00 2/1011 ProtoMol::SemiGenericTopology::getBoundingbox(ProtoMol::Vector3DBlock const&, ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [419] 0.00 0.00 1/2 ProtoMol::SemiGenericTopology::checkMoleculePairDistances(ProtoMol::Vector3DBlock const&) const [926] 0.00 0.00 1/41 ProtoMol::uppercase(std::basic_string, std::allocator > const&) [579] 0.00 0.00 1/8 ProtoMol::Topology::getParameters(std::vector >&) const [700] 0.00 0.00 1/1 ProtoMol::SemiGenericTopology::minimalDifference(double const&, double const&, double const&, double const&, double const&, double const&) const [1539] 0.00 0.00 1/2 ProtoMol::Vector3DBlock::boundingbox(ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [918] ----------------------------------------------- 2 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 1/1076 main [16] [123] 0.0 0.00 0.00 3 ProtoMol::registerIntegratorExemplars() [123] 0.00 0.00 1/1522 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Integrator const* const&) [23] 0.00 0.00 1/1 ProtoMol::BBKIntegrator::doFirstHalfKick() [302] 0.00 0.00 1/1 ProtoMol::CGMinimizer::~CGMinimizer() [300] 0.00 0.00 1/1 ProtoMol::HessianInt::TorsionHess(ProtoMol::Torsion const&, double*) [299] 0.00 0.00 1/1 ProtoMol::NPTVerletIntegrator::PostForceThermostat() [303] 0.00 0.00 1/1 ProtoMol::PLeapfrogIntegrator::~PLeapfrogIntegrator() [304] 0.00 0.00 1/2 ProtoMol::DMDLeapfrogIntegrator::DMDLeapfrogIntegrator(double, int, double, double, int, ProtoMol::ForceGroup*) [297] 0.00 0.00 1/2 ProtoMol::LangevinImpulseIntegrator::fluctuationLI() [298] 0.00 0.00 1/3 ProtoMol::NoseNVTLeapfrogIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [296] 0.00 0.00 1/5 ProtoMol::LeapfrogIntegrator::updateBeta(double) [294] 0.00 0.00 1/5 ProtoMol::NormModeMin::updtConstrainedModes(bool, double) [293] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/6 ProtoMol::GravitationForce::getParameters(std::vector >&) const [747] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 1/2 ProtoMol::BSplineMOLLYIntegrator::~BSplineMOLLYIntegrator() [887] 0.00 0.00 1/6189 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_insert_aux(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [367] 0.00 0.00 1/3 ProtoMol::DLMCIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [810] 0.00 0.00 1/1 ProtoMol::DihedralHMCIntegrator::run(int) [1241] 0.00 0.00 1/1 ProtoMol::EquilibriumMOLLYIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1276] 0.00 0.00 1/1 ProtoMol::HMCIntegrator::run(int) [1174] 0.00 0.00 1/1 ProtoMol::ImpulseIntegrator::updateBeta(double) [1203] 0.00 0.00 1/1 ProtoMol::NormModeInt::~NormModeInt() [1162] 0.00 0.00 1/2 ProtoMol::ShadowHMCIntegrator::ShadowHMCIntegrator(int, double, int, double, bool, double, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) [884] 18 ProtoMol::registerOutputExemplars() [628] 2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 1 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 1 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::OutputCollection::adoptOutput(ProtoMol::Output*) [109] [124] 0.0 0.00 0.00 1 ProtoMol::OutputScreen::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [124] 0.00 0.00 1/1522 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Integrator const* const&) [23] 0.00 0.00 1/7 ProtoMol::Configuration::empty(std::basic_string, std::allocator > const&) const [714] 0.00 0.00 1/30 ProtoMol::Value::set(ProtoMol::Value) [593] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [164] [125] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [125] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 18/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [165] [126] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [126] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 18/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [166] [127] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [127] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 18/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [167] [128] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [128] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 18/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [168] [129] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [129] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 18/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [169] [130] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [130] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 18/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [170] [131] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [131] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [171] [132] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [132] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [172] [133] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [133] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [173] [134] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [134] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [174] [135] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [135] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [175] [136] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [136] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [176] [137] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [137] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [177] [138] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [138] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [178] [139] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [139] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 18/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [179] [140] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [140] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 18/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [180] [141] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [141] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 18/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [181] [142] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [142] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [182] [143] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [143] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [183] [144] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [144] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [184] [145] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [145] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [185] [146] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [146] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [186] [147] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [147] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [187] [148] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [148] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [188] [149] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [149] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [189] [150] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [150] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 18/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [190] [151] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [151] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 18/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [191] [152] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [152] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 18/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [192] [153] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [153] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 18/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [193] [154] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [154] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 18/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [194] [155] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [155] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [195] [156] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [156] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [196] [157] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [157] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [197] [158] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [158] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [198] [159] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [159] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [199] [160] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [160] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [200] [161] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [161] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [201] [162] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [162] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [202] [163] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [163] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 18/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [164] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [164] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [125] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [165] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [165] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [126] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [166] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [166] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [127] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [167] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [167] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [128] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [168] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [168] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [129] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [169] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [169] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [130] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [170] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [170] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [131] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [171] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [171] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [132] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [172] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [172] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [133] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [173] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [173] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [134] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [174] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [174] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [135] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [175] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [175] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [136] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [176] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [176] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [137] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [177] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [177] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [138] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [178] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [178] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [139] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [179] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [179] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [140] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [180] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [180] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [141] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [181] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [181] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [142] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [182] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [182] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [143] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [183] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [183] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [144] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [184] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [184] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [145] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [185] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [185] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [146] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [186] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [186] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [147] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [187] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [187] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [148] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [188] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [188] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [149] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [189] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [189] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [150] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [190] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [190] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [151] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [191] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [191] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [152] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [192] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [192] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [153] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [193] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [193] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [154] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [194] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [194] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [155] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [195] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [195] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [156] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [196] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [196] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [157] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [197] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [197] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [158] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [198] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [198] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [159] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [199] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [199] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [160] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [200] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [200] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [161] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [201] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [201] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [162] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [202] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [202] 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [163] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 1 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 1 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] 6 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 6 ProtoMol::Force::make(std::basic_string, std::allocator >&, std::vector > const&) const [750] 0.00 0.00 1/1076 ProtoMol::Output::~Output() [116] 0.00 0.00 1/1076 ProtoMol::OutputFactoryDetails::~OutputFactoryDetails() [68] 0.00 0.00 2/1076 ProtoMol::GenericTopology::make(std::basic_string, std::allocator >&, std::vector > const&) const [100] [203] 0.0 0.00 0.00 18 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 4/1104 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 4/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 48/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 12/63 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::set(std::basic_string, std::allocator > const&) [555] 0.00 0.00 8/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] 0.00 0.00 8/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] 0.00 0.00 6/248 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [479] 0.00 0.00 4/44 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Value const&) [577] 0.00 0.00 4/16 std::basic_string, std::allocator > ProtoMol::toString(unsigned int) [646] 0.00 0.00 4/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 4/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 4/57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [558] 0.00 0.00 4/25 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(std::basic_string, std::allocator > const&) [605] 0.00 0.00 4/17 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getType() const [642] 0.00 0.00 4/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] 0.00 0.00 2/6 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [748] 0.00 0.00 2/6 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [749] 0.00 0.00 2/6 ProtoMol::AngleSystemForce::getParameters(std::vector >&) const [746] 0.00 0.00 2/6 ProtoMol::BondSystemForce::getParameters(std::vector >&) const [745] 0.00 0.00 2/5 ProtoMol::DihedralSystemForce::getParameters(std::vector >&) const [768] 0.00 0.00 2/5 ProtoMol::ImproperSystemForce::getParameters(std::vector >&) const [769] 0.00 0.00 2/8 ProtoMol::Topology::getParameters(std::vector >&) const [700] 0.00 0.00 2/50 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [568] 0.00 0.00 2/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] 0.00 0.00 2/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] 0.00 0.00 2/212 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [487] 0.00 0.00 2/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 2/37 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(ProtoMol::Vector3D&) const [584] 0.00 0.00 2/8 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [699] 0.00 0.00 1/1011 ProtoMol::SemiGenericTopology::getBoundingbox(ProtoMol::Vector3DBlock const&, ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [419] 2 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 2 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] ----------------------------------------------- [204] 0.0 0.00 0.00 virtual thunk to ProtoMol::ExtendedForce::~ExtendedForce() [204] 0.00 0.00 1/147 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [205] 0.0 0.00 0.00 2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Force const*) [205] 0.00 0.00 2/1076 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/149 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::find(std::basic_string, std::allocator > const&) [511] 0.00 0.00 2/151 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::lower_bound(std::basic_string, std::allocator > const&) [505] 0.00 0.00 2/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] 0.00 0.00 2/151 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Force const*> >, std::pair, std::allocator > const, ProtoMol::Force const*> const&) [506] 0.00 0.00 2/149 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Force const* const&) [509] 0.00 0.00 1/1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1412] 0.00 0.00 1/1 ProtoMol::NonbondedMultiGridSystemForce::shortRangeTerm(ProtoMol::Topology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, double&, ProtoMol::ScalarStructure*, unsigned int) [1428] ----------------------------------------------- 1 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 17 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1/1076 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 501/1076 ProtoMol::Output::isIdDefined(ProtoMol::Configuration const*) const [45] [206] 0.0 0.00 0.00 520 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] 0.00 0.00 1/32 ProtoMol::Configuration::print() const [58] 0.00 0.00 7014/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 3006/3024 ProtoMol::Report::MyStreamer::operator<<(bool) [388] 0.00 0.00 2004/5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] 0.00 0.00 1002/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] 0.00 0.00 1002/1002 ProtoMol::OutputCache::pressure() const [420] 0.00 0.00 501/506 ProtoMol::Report::MyStreamer::operator<<(unsigned long) [440] 0.00 0.00 501/501 ProtoMol::OutputCache::brent(double, double, double, double, double&, int, bool) const [451] 0.00 0.00 501/1058 ProtoMol::Report::recoverable(ProtoMol::Report::MyStreamer&) [418] 0.00 0.00 501/501 ProtoMol::OutputCache::molecularPressure() const [450] 1 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 1 ProtoMol::Makeable::checkParameterTypes(std::vector > const&) const [1658] 2 ProtoMol::Makeable::checkParameters(std::vector > const&) const [1115] 2 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 5 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 1/1076 ProtoMol::Output::~Output() [116] 0.00 0.00 1/1076 ProtoMol::OutputFactoryDetails::~OutputFactoryDetails() [68] [207] 0.0 0.00 0.00 12 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 0.00 0.00 1/32 ProtoMol::Configuration::print() const [58] 0.00 0.00 60/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 20/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 10/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 10/37 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(bool) [583] 0.00 0.00 10/97 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 10/57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [558] 0.00 0.00 10/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] 0.00 0.00 10/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 1/30 ProtoMol::Value::set(ProtoMol::Value) [593] 0.00 0.00 1/6 ProtoMol::Output::make(std::basic_string, std::allocator >&, std::vector > const&) const [752] 0.00 0.00 1/7 ProtoMol::Configuration::empty(std::basic_string, std::allocator > const&) const [714] 0.00 0.00 1/181 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 1/1178 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [413] 10 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 1 ProtoMol::Makeable::checkParameterTypes(std::vector > const&) const [1658] 1 ProtoMol::Makeable::checkParameters(std::vector > const&) const [1115] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [105] [208] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [208] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 26/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 8/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 4/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [209] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [209] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo::getId() [112] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [210] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [210] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [120] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [211] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [211] 0.00 0.00 2/4 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [119] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 3 ProtoMol::Makeable::getParameters() const [117] [212] 0.0 0.00 0.00 3 ProtoMol::OutputPaulTrap::getParameters(std::vector >&) const [212] 0.00 0.00 3/26 ProtoMol::Value::read(std::basic_istream >&) [74] 0.00 0.00 45/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 30/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 12/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 3/9 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [682] 0.00 0.00 3/25 ProtoMol::Value::Value(double) [607] 0.00 0.00 3/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 3/28 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(unsigned int&) const [600] 0.00 0.00 3/85 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [541] 3 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] ----------------------------------------------- 0.00 0.00 1/502 main [16] 0.00 0.00 1/502 ProtoMol::StandardIntegrator::calculateForces() [284] 0.00 0.00 500/502 global constructors keyed to _ZN8ProtoMol18LeapfrogIntegrator7keywordE [33] [213] 0.0 0.00 0.00 502 ProtoMol::STSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*) const [213] 0.00 0.00 1/1 ProtoMol::Integrator::adoptPostForceModifier(ProtoMol::Modifier*) [214] 0.00 0.00 501/502 ProtoMol::ScalarStructure::ScalarStructure() [442] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::STSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*) const [213] [214] 0.0 0.00 0.00 1 ProtoMol::Integrator::adoptPostForceModifier(ProtoMol::Modifier*) [214] 0.00 0.00 1/1003 ProtoMol::ShadowHMCIntegrator::ShadowHMCIntegrator(int, double, int, double, bool, double, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) [35] 0.00 0.00 3/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 1/3515 ProtoMol::Report::allslavesserial(ProtoMol::Report::MyStreamer&) [384] 0.00 0.00 1/1058 ProtoMol::Report::recoverable(ProtoMol::Report::MyStreamer&) [418] 0.00 0.00 1/3505 ProtoMol::Report::MyStreamer::operator<<(unsigned short) [385] 0.00 0.00 1/5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] 0.00 0.00 1/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] ----------------------------------------------- [215] 0.0 0.00 0.00 ProtoMol::Integrator::adoptMediForceModifier(ProtoMol::Modifier*) [215] 0.00 0.00 1/1003 ProtoMol::ShadowHMCIntegrator::ShadowHMCIntegrator(int, double, int, double, bool, double, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) [35] 0.00 0.00 4/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 2/3515 ProtoMol::Report::allslavesserial(ProtoMol::Report::MyStreamer&) [384] 0.00 0.00 2/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] 0.00 0.00 2/162 std::vector >::operator=(std::vector > const&) [498] 0.00 0.00 1/1058 ProtoMol::Report::recoverable(ProtoMol::Report::MyStreamer&) [418] 0.00 0.00 1/3505 ProtoMol::Report::MyStreamer::operator<<(unsigned short) [385] 0.00 0.00 1/5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] 0.00 0.00 1/1 ProtoMol::Modifier::doInitialize() [1508] 0.00 0.00 1/23 ProtoMol::Report::MyStreamer::operator<<(short) [613] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::OneAtomPairTwo::getId() [115] [216] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [216] 0.00 0.00 8/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 18/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] 0.00 0.00 4/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [218] [217] 0.0 0.00 0.00 1 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>::getId() [217] 0.00 0.00 4/444 ProtoMol::tailString(std::basic_string, std::allocator > const&) [57] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 11/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Makeable::getParameters() const [117] [218] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [218] 0.00 0.00 1/1 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>::getId() [217] 0.00 0.00 1/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 1/3 ProtoMol::OutputFactoryDetails::~OutputFactoryDetails() [68] 0.00 0.00 1/3 _fini [18] [219] 0.0 0.00 0.00 3 ProtoMol::OutputDCDTrajectory::doRun(int) [219] 0.00 0.00 1/503 ProtoMol::Output::isIdDefined(ProtoMol::Configuration const*) const [45] 0.00 0.00 1/1 ProtoMol::OutputCache::OutputCache() [1163] ----------------------------------------------- 0.00 0.00 1/1 main [16] [220] 0.0 0.00 0.00 1 ProtoMol::OutputCollection::OutputCollection() [220] 0.00 0.00 1/503 ProtoMol::Output::isIdDefined(ProtoMol::Configuration const*) const [45] 0.00 0.00 1/501 ProtoMol::OutputCache::temperature() const [449] 0.00 0.00 1/2 ProtoMol::OutputState::doFinalize(int) [871] ----------------------------------------------- [221] 0.0 0.00 0.00 ProtoMol::OutputScreen::OutputScreen() [221] 0.00 0.00 1/1076 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1/7 ProtoMol::Configuration::empty(std::basic_string, std::allocator > const&) const [714] 0.00 0.00 1/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 1/1 ProtoMol::operator==(ProtoMol::Value const&, ProtoMol::Value const&) [1518] 0.00 0.00 1/14227 ProtoMol::Value::operator unsigned int() const [354] ----------------------------------------------- [222] 0.0 0.00 0.00 ProtoMol::ExclusionEnum::~ExclusionEnum() [222] 0.00 0.00 1/1076 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) [834] ----------------------------------------------- [223] 0.0 0.00 0.00 ProtoMol::AbstractEnumType::~AbstractEnumType() [223] 0.00 0.00 1/1076 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- [224] 0.0 0.00 0.00 ProtoMol::OutputFactoryDetails::OutputFactoryDetails(ProtoMol::OutputFactoryDetails const&) [224] 0.00 0.00 1/1076 ProtoMol::Makeable::checkParameters(std::vector > const&) const [1115] 0.00 0.00 1/1178 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [413] 0.00 0.00 1/7 ProtoMol::Configuration::empty(std::basic_string, std::allocator > const&) const [714] 0.00 0.00 1/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 1/7 ProtoMol::Value::Value(ProtoMol::Vector3D const&, ProtoMol::Value::Undefined const*) [710] ----------------------------------------------- [225] 0.0 0.00 0.00 ProtoMol::Output::~Output() [225] 0.00 0.00 1/1076 ProtoMol::Makeable::getParameters() const [117] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] [226] 0.0 0.00 0.00 1 ProtoMol::PARReader::tryFormat() [226] 0.00 0.00 152/11112 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [364] 0.00 0.00 38/11112 ProtoMol::File::open(char const*) [383] 0.00 0.00 36/2094 ProtoMol::PARReader::isKeywordCharmm19(std::basic_string, std::allocator > const&) [401] 0.00 0.00 35/1069 ProtoMol::PARReader::isKeywordCharmm28(std::basic_string, std::allocator > const&) [417] 0.00 0.00 1/386 ProtoMol::PAR::Dihedral::Dihedral(int, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, double, int, double) [466] 0.00 0.00 1/8 ProtoMol::File::open() [692] 0.00 0.00 1/70948 ProtoMol::equalStartNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [343] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [227] 0.0 0.00 0.00 3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [227] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 6/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [228] 0.0 0.00 0.00 3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [228] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 6/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [229] 0.0 0.00 0.00 3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [229] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 6/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [230] 0.0 0.00 0.00 3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [230] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 6/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [231] 0.0 0.00 0.00 3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [231] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 6/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [232] 0.0 0.00 0.00 3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [232] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 6/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [233] 0.0 0.00 0.00 3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [233] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 6/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [234] 0.0 0.00 0.00 3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [234] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 6/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [235] 0.0 0.00 0.00 3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [235] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 6/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [236] 0.0 0.00 0.00 3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [236] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 6/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [237] 0.0 0.00 0.00 3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [237] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 6/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [238] 0.0 0.00 0.00 3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [238] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 6/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [239] 0.0 0.00 0.00 3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [239] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 16/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [240] 0.0 0.00 0.00 3 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [240] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 16/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [241] 0.0 0.00 0.00 2 ProtoMol::OneAtomPairTwo::getId() [241] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [242] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [242] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [243] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [243] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [244] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [244] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [245] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [245] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [246] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [246] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [247] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [247] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [248] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [248] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [249] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [249] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [250] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [250] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [251] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [251] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [252] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [252] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [253] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [253] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [254] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [254] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [255] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [255] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [256] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [256] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [257] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [257] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [258] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [258] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [259] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [259] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [260] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [260] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [261] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [261] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [262] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [262] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [263] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [263] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [264] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> > >::getIdNoAlias() const [264] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 7/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [265] 0.0 0.00 0.00 2 ProtoMol::PaulTrapExtendedForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [265] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 6/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [266] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [266] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [267] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [267] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [268] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [268] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [269] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [269] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [270] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [270] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [271] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [271] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Makeable::getParameters() const [117] [272] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const [272] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 3/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Makeable::getParameters() const [117] [273] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const [273] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 3/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- [274] 0.0 0.00 0.00 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [274] 0.00 0.00 2/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 8/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 1/2 main [16] 0.00 0.00 1/2 ProtoMol::Configuration::get(std::vector > const&) const [280] [275] 0.0 0.00 0.00 2 ProtoMol::Configuration::set(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [275] 0.00 0.00 1/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 1/84 ProtoMol::Configuration::set(std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [276] 0.00 0.00 2/212 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [487] 0.00 0.00 1/5 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::set(std::basic_string, std::allocator > const&) [765] 0.00 0.00 1/17 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getType() const [642] ----------------------------------------------- 79 ProtoMol::Configuration::set(std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [276] 0.00 0.00 1/84 ProtoMol::Configuration::set(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [275] 0.00 0.00 4/84 ProtoMol::Configuration::get(std::vector > const&) const [280] 0.00 0.00 28/84 ProtoMol::ConfigurationReader::read(ProtoMol::Configuration&) [67] 0.00 0.00 51/84 main [16] [276] 0.0 0.00 0.00 84+79 ProtoMol::Configuration::set(std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [276] 0.00 0.00 1/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 84/460 __tcf_1 [458] 0.00 0.00 1/5 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::set(std::basic_string, std::allocator > const&) [765] 0.00 0.00 1/212 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [487] 79 ProtoMol::Configuration::set(std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [276] ----------------------------------------------- 1 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Atom const&) [644] [277] 0.0 0.00 0.00 1 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] 0.00 0.00 1/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 2221/20063 ProtoMol::mergeString(std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [352] 0.00 0.00 171/13379 ProtoMol::toVector3D(std::basic_string, std::allocator > const&, ProtoMol::Vector3D&) [356] 0.00 0.00 46/70948 ProtoMol::equalStartNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [343] 0.00 0.00 27/6189 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_insert_aux(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [367] 0.00 0.00 13/13 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Dihedral const&) [659] 0.00 0.00 12/12 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Angle const&) [668] 0.00 0.00 12/12 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Bond const&) [667] 0.00 0.00 9/9 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Improper const&) [685] 0.00 0.00 1/2 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1118] 0.00 0.00 1/238 ProtoMol::toString(bool) [482] 0.00 0.00 1/8 ProtoMol::File::open() [692] 0.00 0.00 1/1 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Ngrp const&) [1685] 171 ProtoMol::File::open(char const*) [383] 169 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [364] 13 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Atom const&) [644] 1 ProtoMol::PSFReader::tryFormat() [910] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Makeable::getParameters() const [117] [278] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::getIdNoAlias() const [278] 0.00 0.00 1/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 4/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- [279] 0.0 0.00 0.00 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>::getId() [279] 0.00 0.00 1/14626 std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [22] 0.00 0.00 4/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/6 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [281] 0.00 0.00 4/6 main [16] [280] 0.0 0.00 0.00 6 ProtoMol::Configuration::get(std::vector > const&) const [280] 0.00 0.00 1/2 ProtoMol::Configuration::set(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [275] 0.00 0.00 4/84 ProtoMol::Configuration::set(std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [276] 0.00 0.00 20/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 14/17 ProtoMol::Configuration::defined(std::basic_string, std::allocator > const&) const [641] 0.00 0.00 14/181 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/7 ProtoMol::Value::Value(ProtoMol::Vector3D const&, ProtoMol::Value::Undefined const*) [710] 0.00 0.00 3/248 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [479] 0.00 0.00 2/164 ProtoMol::Value::Value(ProtoMol::Value const&, ProtoMol::Value::Undefined const*) [496] 0.00 0.00 2/3 ProtoMol::Value* std::__uninitialized_fill_n_aux(ProtoMol::Value*, unsigned int, ProtoMol::Value const&, __false_type) [870] 0.00 0.00 1/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] ----------------------------------------------- 1 ProtoMol::registerTopologyExemplars() [609] 0.00 0.00 2/1076 main [16] [281] 0.0 0.00 0.00 3 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [281] 0.00 0.00 2/6 ProtoMol::Configuration::get(std::vector > const&) const [280] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::find(std::basic_string, std::allocator > const&) const [675] 0.00 0.00 2/6 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::GenericTopology const*> >*) [756] 0.00 0.00 2/17 ProtoMol::Configuration::defined(std::basic_string, std::allocator > const&) const [641] 0.00 0.00 2/44 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Value const&) [577] 0.00 0.00 2/2 ProtoMol::TopologyFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) const [1003] 0.00 0.00 1/3 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [866] 2 ProtoMol::Makeable::getParameters() const [117] ----------------------------------------------- 0.00 0.00 1/5 ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) [103] 0.00 0.00 4/5 ProtoMol::operator>>(ProtoMol::InputPosVel&, ProtoMol::Vector3DBlock&) [102] [282] 0.0 0.00 0.00 5 ProtoMol::PDBReader::tryFormat() [282] 0.00 0.00 6/11112 ProtoMol::File::open(char const*) [383] 0.00 0.00 3/5 std::vector >::operator=(std::vector > const&) [771] 0.00 0.00 3/8 ProtoMol::File::open() [692] 0.00 0.00 2/2 ProtoMol::Reader::Reader(std::_Ios_Openmode, std::basic_string, std::allocator > const&) [904] ----------------------------------------------- 0.00 0.00 1/1 main [16] [283] 0.0 0.00 0.00 1 ProtoMol::Integrator::getIntegratorDefinitionAll() const [283] 0.00 0.00 1/501 ProtoMol::Integrator::getIntegratorDefinition() const [79] 0.00 0.00 6/8 ProtoMol::MakeableDefinition::~MakeableDefinition() [690] 0.00 0.00 2/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 1/3 std::_Rb_tree, std::less, std::allocator >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, ProtoMol::Integrator const* const&) [864] 0.00 0.00 1/1 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::IntegratorDefinition const&) [1664] ----------------------------------------------- 1 ProtoMol::StandardIntegrator::calculateForces() [284] 0.00 0.00 1/1504 main [16] 0.00 0.00 1/1504 std::_Rb_tree, std::less, std::allocator >::find(ProtoMol::Modifier* const&) [289] 0.00 0.00 1/1504 ProtoMol::LeapfrogIntegrator::doKickdoDrift() [287] 0.00 0.00 1/1504 ProtoMol::STSIntegrator::doDrift() [288] 0.00 0.00 500/1504 global constructors keyed to _ZN8ProtoMol18LeapfrogIntegrator7keywordE [33] 0.00 0.00 1000/1504 ProtoMol::Integrator::createShadowModifier(int, int) [285] [284] 0.0 0.00 0.00 1504+1 ProtoMol::StandardIntegrator::calculateForces() [284] 0.00 0.00 1/502 ProtoMol::STSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*) const [213] 0.00 0.00 1/1 ProtoMol::Integrator::Integrator() [1156] 0.00 0.00 1/3 std::_Rb_tree, std::less, std::allocator >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, ProtoMol::Integrator const* const&) [864] 1 ProtoMol::StandardIntegrator::calculateForces() [284] ----------------------------------------------- 0.00 0.00 1000/1000 ProtoMol::LeapfrogIntegrator::doHalfKickdoDrift() [286] [285] 0.0 0.00 0.00 1000 ProtoMol::Integrator::createShadowModifier(int, int) [285] 0.00 0.00 1000/1504 ProtoMol::StandardIntegrator::calculateForces() [284] ----------------------------------------------- [286] 0.0 0.00 0.00 ProtoMol::LeapfrogIntegrator::doHalfKickdoDrift() [286] 0.00 0.00 1000/1000 ProtoMol::Integrator::createShadowModifier(int, int) [285] ----------------------------------------------- 0.00 0.00 3/1003 main [16] 0.00 0.00 500/1003 ProtoMol::LeapfrogIntegrator::doMake(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*) const [291] 0.00 0.00 500/1003 ProtoMol::ModifierMetaRattle::ModifierMetaRattle(double, int, int) [290] [287] 0.0 0.00 0.00 1003 ProtoMol::LeapfrogIntegrator::doKickdoDrift() [287] 0.00 0.00 1/1504 ProtoMol::StandardIntegrator::calculateForces() [284] 0.00 0.00 1/13 ProtoMol::STSIntegrator::doDrift() [288] 0.00 0.00 2/20 ProtoMol::Integrator::~Integrator() [620] 0.00 0.00 1/1 ProtoMol::Integrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1150] ----------------------------------------------- 0.00 0.00 1/13 ProtoMol::BBKIntegrator::doFirstHalfKick() [302] 0.00 0.00 1/13 ProtoMol::CGMinimizer::~CGMinimizer() [300] 0.00 0.00 1/13 ProtoMol::DMDLeapfrogIntegrator::DMDLeapfrogIntegrator(double, int, double, double, int, ProtoMol::ForceGroup*) [297] 0.00 0.00 1/13 ProtoMol::HessianInt::TorsionHess(ProtoMol::Torsion const&, double*) [299] 0.00 0.00 1/13 ProtoMol::LangevinImpulseIntegrator::fluctuationLI() [298] 0.00 0.00 1/13 ProtoMol::LeapfrogIntegrator::updateBeta(double) [294] 0.00 0.00 1/13 ProtoMol::LeapfrogIntegrator::doKickdoDrift() [287] 0.00 0.00 1/13 ProtoMol::MCIntegrator::~MCIntegrator() [301] 0.00 0.00 1/13 ProtoMol::NPTVerletIntegrator::PostForceThermostat() [303] 0.00 0.00 1/13 ProtoMol::NormModeMin::updtConstrainedModes(bool, double) [293] 0.00 0.00 1/13 ProtoMol::NoseNVTLeapfrogIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [296] 0.00 0.00 1/13 ProtoMol::PLeapfrogIntegrator::~PLeapfrogIntegrator() [304] 0.00 0.00 1/13 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] [288] 0.0 0.00 0.00 13 ProtoMol::STSIntegrator::doDrift() [288] 0.00 0.00 1/1504 ProtoMol::StandardIntegrator::calculateForces() [284] 0.00 0.00 11/19 ProtoMol::StandardIntegrator::initializeForces() [627] ----------------------------------------------- [289] 0.0 0.00 0.00 std::_Rb_tree, std::less, std::allocator >::find(ProtoMol::Modifier* const&) [289] 0.00 0.00 1/1504 ProtoMol::StandardIntegrator::calculateForces() [284] ----------------------------------------------- [290] 0.0 0.00 0.00 ProtoMol::ModifierMetaRattle::ModifierMetaRattle(double, int, int) [290] 0.00 0.00 500/1003 ProtoMol::LeapfrogIntegrator::doKickdoDrift() [287] ----------------------------------------------- [291] 0.0 0.00 0.00 ProtoMol::LeapfrogIntegrator::doMake(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*) const [291] 0.00 0.00 500/1003 ProtoMol::LeapfrogIntegrator::doKickdoDrift() [287] ----------------------------------------------- 2 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 2 ProtoMol::BBKIntegrator::getParameters(std::vector >&) const [917] 2 ProtoMol::CGMinimizer::getParameters(std::vector >&) const [914] 2 ProtoMol::DMDLeapfrogIntegrator::getParameters(std::vector >&) const [999] 2 ProtoMol::HessianInt::getParameters(std::vector >&) const [913] 2 ProtoMol::LangevinImpulseIntegrator::getParameters(std::vector >&) const [1021] 2 ProtoMol::NPTVerletIntegrator::getParameters(std::vector >&) const [925] 2 ProtoMol::NormModeMin::getParameters(std::vector >&) const [916] 2 ProtoMol::NoseNVTLeapfrogIntegrator::getParameters(std::vector >&) const [1022] 2 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] 2 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 4 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 1/1076 ProtoMol::Integrator::getIntegratorDefinition() const [79] [292] 0.0 0.00 0.00 27 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] 0.00 0.00 1/1 ProtoMol::MCIntegrator::~MCIntegrator() [301] 0.00 0.00 78/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 26/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 26/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 1 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 1 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 1 ProtoMol::Makeable::getParameters() const [117] ----------------------------------------------- 0.00 0.00 1/5 main [16] 0.00 0.00 1/5 ProtoMol::registerIntegratorExemplars() [123] 0.00 0.00 1/5 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/5 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1/5 _fini [18] [293] 0.0 0.00 0.00 5 ProtoMol::NormModeMin::updtConstrainedModes(bool, double) [293] 0.00 0.00 1/13 ProtoMol::STSIntegrator::doDrift() [288] 0.00 0.00 1/20 ProtoMol::Integrator::~Integrator() [620] ----------------------------------------------- 0.00 0.00 1/5 main [16] 0.00 0.00 1/5 ProtoMol::registerIntegratorExemplars() [123] 0.00 0.00 1/5 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/5 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1/5 _fini [18] [294] 0.0 0.00 0.00 5 ProtoMol::LeapfrogIntegrator::updateBeta(double) [294] 0.00 0.00 1/13 ProtoMol::STSIntegrator::doDrift() [288] 0.00 0.00 1/20 ProtoMol::Integrator::~Integrator() [620] ----------------------------------------------- 1 ProtoMol::registerIntegratorExemplars() [123] 1 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 2 ProtoMol::Makeable::getParameters() const [117] [295] 0.0 0.00 0.00 4 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] 0.00 0.00 1/13 ProtoMol::STSIntegrator::doDrift() [288] 0.00 0.00 48/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 16/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 12/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 6/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 6/6 ProtoMol::AbstractEnumType::getEnum(std::basic_string, std::allocator > const&) [727] 0.00 0.00 4/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 4/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/4 ProtoMol::AbstractEnumType::getPossibleValues(std::basic_string, std::allocator >) [777] 0.00 0.00 2/5 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::set(std::basic_string, std::allocator > const&) [765] 0.00 0.00 2/212 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [487] 0.00 0.00 2/2 __tcf_0 [1126] 0.00 0.00 2/2 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [898] 0.00 0.00 2/4 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [783] 0.00 0.00 2/28186 std::vector >::vector(std::vector > const&) [349] 0.00 0.00 2/4 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(double&) const [802] 0.00 0.00 2/2 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(std::vector > const&) [899] 0.00 0.00 2/22 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::init() [616] 0.00 0.00 2/6 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(bool&) const [751] 2 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::registerIntegratorExemplars() [123] 0.00 0.00 1/3 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [296] 0.0 0.00 0.00 3 ProtoMol::NoseNVTLeapfrogIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [296] 0.00 0.00 1/13 ProtoMol::STSIntegrator::doDrift() [288] ----------------------------------------------- 0.00 0.00 1/2 main [16] 0.00 0.00 1/2 ProtoMol::registerIntegratorExemplars() [123] [297] 0.0 0.00 0.00 2 ProtoMol::DMDLeapfrogIntegrator::DMDLeapfrogIntegrator(double, int, double, double, int, ProtoMol::ForceGroup*) [297] 0.00 0.00 1/13 ProtoMol::STSIntegrator::doDrift() [288] 0.00 0.00 1/3 ProtoMol::MCIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [808] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::registerIntegratorExemplars() [123] 0.00 0.00 1/2 _fini [18] [298] 0.0 0.00 0.00 2 ProtoMol::LangevinImpulseIntegrator::fluctuationLI() [298] 0.00 0.00 1/13 ProtoMol::STSIntegrator::doDrift() [288] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerIntegratorExemplars() [123] [299] 0.0 0.00 0.00 1 ProtoMol::HessianInt::TorsionHess(ProtoMol::Torsion const&, double*) [299] 0.00 0.00 1/13 ProtoMol::STSIntegrator::doDrift() [288] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerIntegratorExemplars() [123] [300] 0.0 0.00 0.00 1 ProtoMol::CGMinimizer::~CGMinimizer() [300] 0.00 0.00 1/13 ProtoMol::STSIntegrator::doDrift() [288] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] [301] 0.0 0.00 0.00 1 ProtoMol::MCIntegrator::~MCIntegrator() [301] 0.00 0.00 1/13 ProtoMol::STSIntegrator::doDrift() [288] 0.00 0.00 1/30 ProtoMol::Value::set(ProtoMol::Value) [593] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerIntegratorExemplars() [123] [302] 0.0 0.00 0.00 1 ProtoMol::BBKIntegrator::doFirstHalfKick() [302] 0.00 0.00 1/13 ProtoMol::STSIntegrator::doDrift() [288] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerIntegratorExemplars() [123] [303] 0.0 0.00 0.00 1 ProtoMol::NPTVerletIntegrator::PostForceThermostat() [303] 0.00 0.00 1/13 ProtoMol::STSIntegrator::doDrift() [288] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerIntegratorExemplars() [123] [304] 0.0 0.00 0.00 1 ProtoMol::PLeapfrogIntegrator::~PLeapfrogIntegrator() [304] 0.00 0.00 1/13 ProtoMol::STSIntegrator::doDrift() [288] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [305] 0.0 0.00 0.00 1 radix2f_ [305] ----------------------------------------------- 0.00 0.00 1/247429 _fini [18] 0.00 0.00 1062/247429 ProtoMol::ltstrNocaseOp(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [437] 0.00 0.00 19952/247429 ProtoMol::equalBeginNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [361] 0.00 0.00 45044/247429 ProtoMol::equalWildcard(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [358] 0.00 0.00 46088/247429 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] 0.00 0.00 135282/247429 ProtoMol::equalStartNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [343] [342] 0.0 0.00 0.00 247429 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [342] ----------------------------------------------- 0.00 0.00 1/70948 ProtoMol::parseCommandLine(int, char**, ProtoMol::Configuration const*, void (*)(ProtoMol::GenericTopology const*)) [1196] 0.00 0.00 1/70948 ProtoMol::PARReader::tryFormat() [226] 0.00 0.00 12/70948 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 46/70948 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] 0.00 0.00 3306/70948 ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) [103] 0.00 0.00 4112/70948 ProtoMol::PARReader::read() [5986] 0.00 0.00 12782/70948 ProtoMol::PARReader::isKeywordCharmm28(std::basic_string, std::allocator > const&) [417] 0.00 0.00 14650/70948 ProtoMol::PARReader::isKeywordCharmm19(std::basic_string, std::allocator > const&) [401] 0.00 0.00 36038/70948 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] [343] 0.0 0.00 0.00 70948 ProtoMol::equalStartNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [343] 0.00 0.00 135282/247429 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [342] ----------------------------------------------- 0.00 0.00 43210/43210 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] [344] 0.0 0.00 0.00 43210 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) [344] ----------------------------------------------- 74 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [345] 0.00 0.00 1/42791 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [471] 0.00 0.00 340/42791 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [468] 0.00 0.00 42450/42791 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] [345] 0.0 0.00 0.00 42791+74 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [345] 0.00 0.00 6520/9025 std::vector::Int3D, std::allocator::Int3D> >::erase(__gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > >, __gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > >) [363] 0.00 0.00 1027/1106 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) [415] 74 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [345] ----------------------------------------------- 0.00 0.00 37074/37074 ProtoMol::computePhiDihedral(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, int) [24] [346] 0.0 0.00 0.00 37074 ProtoMol::molecularCenterOfMass(std::vector > const&, ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*) [346] ----------------------------------------------- 0.00 0.00 2/36810 ProtoMol::isUInt(std::basic_string, std::allocator > const&) [5805] 0.00 0.00 2/36810 ProtoMol::toInt(std::basic_string, std::allocator > const&, int&) [368] 0.00 0.00 6018/36810 ProtoMol::isInt(std::basic_string, std::allocator > const&) [5724] 0.00 0.00 6018/36810 ProtoMol::toReal(std::basic_string, std::allocator > const&) [5809] 0.00 0.00 24770/36810 ProtoMol::toUInt(std::basic_string, std::allocator > const&, unsigned int&) [905] [347] 0.0 0.00 0.00 36810 char* std::basic_string, std::allocator >::_S_construct(char const*, char const*, std::allocator const&, std::forward_iterator_tag) [347] 0.00 0.00 11545/24924 ProtoMol::equalNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [350] ----------------------------------------------- 0.00 0.00 1/30813 main [16] 0.00 0.00 1/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const [6369] 0.00 0.00 1/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [218] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [165] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [164] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [166] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [169] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [168] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [167] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [189] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [180] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [179] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [178] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [202] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [193] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [192] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [191] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [190] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [96] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [95] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [94] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [177] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [188] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [201] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [176] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [187] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [200] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [175] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [186] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [199] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [174] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [185] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [198] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [173] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [184] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [197] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [172] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [183] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [196] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [171] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [182] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [195] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [170] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [181] 0.00 0.00 2/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [194] 0.00 0.00 2/30813 ProtoMol::LookUpTableBase, 6u, double>::LookUpTableBase(double, double, int, ProtoMol::CoulombMultiGridDirectTableForceBase::LookUpValues const&, ProtoMol::CutoffSwitchingFunction const&, unsigned int) [121] 0.00 0.00 2/30813 ProtoMol::NonbondedFullSystemForce >::~NonbondedFullSystemForce() [3760] 0.00 0.00 2/30813 ProtoMol::NonbondedFullSystemForce >::~NonbondedFullSystemForce() [3781] 0.00 0.00 2/30813 ProtoMol::NonbondedFullSystemForce >::~NonbondedFullSystemForce() [3774] 0.00 0.00 2/30813 ProtoMol::NonbondedFullSystemForce >::~NonbondedFullSystemForce() [3795] 0.00 0.00 2/30813 ProtoMol::NonbondedFullSystemForce >::~NonbondedFullSystemForce() [3788] 0.00 0.00 2/30813 ProtoMol::NonbondedFullSystemForce >::~NonbondedFullSystemForce() [3753] 0.00 0.00 2/30813 ProtoMol::NonbondedFullSystemForce >::~NonbondedFullSystemForce() [3746] 0.00 0.00 2/30813 ProtoMol::NonbondedFullSystemForce >::~NonbondedFullSystemForce() [3739] 0.00 0.00 2/30813 ProtoMol::NonbondedFullSystemForce >::~NonbondedFullSystemForce() [3732] 0.00 0.00 2/30813 ProtoMol::NonbondedFullSystemForce >::~NonbondedFullSystemForce() [3725] 0.00 0.00 2/30813 ProtoMol::NonbondedFullSystemForce >::~NonbondedFullSystemForce() [3718] 0.00 0.00 2/30813 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/30813 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [10621] 0.00 0.00 2/30813 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::uncache() [5270] 0.00 0.00 2/30813 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::uncache() [11018] 0.00 0.00 2/30813 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [10613] 0.00 0.00 2/30813 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::getKeyword() const [10874] 0.00 0.00 2/30813 ProtoMol::NonbondedSimpleFullSystemForce >::getKeyword() const [7306] 0.00 0.00 2/30813 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [10345] 0.00 0.00 2/30813 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [10617] 0.00 0.00 2/30813 ProtoMol::NonbondedSimpleFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [5242] 0.00 0.00 2/30813 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::getKeyword() const [10878] 0.00 0.00 2/30813 ProtoMol::NonbondedSimpleFullSystemForce >::getParameterSize() const [7319] 0.00 0.00 2/30813 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [10615] 0.00 0.00 2/30813 ProtoMol::NonbondedSimpleFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [5230] 0.00 0.00 2/30813 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::getKeyword() const [10876] 0.00 0.00 2/30813 ProtoMol::NonbondedSimpleFullSystemForce >::getParameterSize() const [7314] 0.00 0.00 2/30813 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [209] 0.00 0.00 2/30813 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [210] 0.00 0.00 2/30813 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [211] 0.00 0.00 2/30813 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [10342] 0.00 0.00 3/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const [272] 0.00 0.00 3/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const [273] 0.00 0.00 3/30813 ProtoMol::SemiGenericTopology::getBoundingbox(ProtoMol::Vector3DBlock const&, ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [6311] 0.00 0.00 4/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::getIdNoAlias() const [278] 0.00 0.00 4/30813 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>::getId() [279] 0.00 0.00 4/30813 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [5272] 0.00 0.00 4/30813 ProtoMol::BSplineMOLLYIntegrator::getParameters(std::vector >&) const [1002] 0.00 0.00 4/30813 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] 0.00 0.00 5/30813 ProtoMol::SemiGenericTopology::getBoundingbox(ProtoMol::Vector3DBlock const&, ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [419] 0.00 0.00 6/30813 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [234] 0.00 0.00 6/30813 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [233] 0.00 0.00 6/30813 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [236] 0.00 0.00 6/30813 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [235] 0.00 0.00 6/30813 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [238] 0.00 0.00 6/30813 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [237] 0.00 0.00 6/30813 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [232] 0.00 0.00 6/30813 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [231] 0.00 0.00 6/30813 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [230] 0.00 0.00 6/30813 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [229] 0.00 0.00 6/30813 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [228] 0.00 0.00 6/30813 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [227] 0.00 0.00 6/30813 ProtoMol::PaulTrapExtendedForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [265] 0.00 0.00 6/30813 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [5378] 0.00 0.00 6/30813 ProtoMol::Topology::getParameters(std::vector >&) const [860] 0.00 0.00 6/30813 ProtoMol::TimeForce::doSetParameters(std::basic_string, std::allocator >&, std::vector >) [741] 0.00 0.00 6/30813 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [742] 0.00 0.00 7/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> > >::getIdNoAlias() const [264] 0.00 0.00 7/30813 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [10626] 0.00 0.00 7/30813 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [5300] 0.00 0.00 7/30813 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getKeyword() const [10887] 0.00 0.00 7/30813 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [5318] 0.00 0.00 7/30813 ProtoMol::IntegratorDefinition::print() const [118] 0.00 0.00 8/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [253] 0.00 0.00 8/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [255] 0.00 0.00 8/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [258] 0.00 0.00 8/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [251] 0.00 0.00 8/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [249] 0.00 0.00 8/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [247] 0.00 0.00 8/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [256] 0.00 0.00 8/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [252] 0.00 0.00 8/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [254] 0.00 0.00 8/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [257] 0.00 0.00 8/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [250] 0.00 0.00 8/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [248] 0.00 0.00 8/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [246] 0.00 0.00 8/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [947] 0.00 0.00 8/30813 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [274] 0.00 0.00 10/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [259] 0.00 0.00 10/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [263] 0.00 0.00 10/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [262] 0.00 0.00 10/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [261] 0.00 0.00 10/30813 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [260] 0.00 0.00 10/30813 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1040] 0.00 0.00 10/30813 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1042] 0.00 0.00 10/30813 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1036] 0.00 0.00 10/30813 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1038] 0.00 0.00 10/30813 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1034] 0.00 0.00 10/30813 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [266] 0.00 0.00 10/30813 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [267] 0.00 0.00 10/30813 ProtoMol::OneAtomPairTwo::getId() [241] 0.00 0.00 10/30813 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [269] 0.00 0.00 10/30813 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [268] 0.00 0.00 10/30813 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [270] 0.00 0.00 10/30813 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [271] 0.00 0.00 10/30813 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [242] 0.00 0.00 11/30813 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>::getId() [217] 0.00 0.00 12/30813 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1073] 0.00 0.00 12/30813 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1071] 0.00 0.00 12/30813 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1069] 0.00 0.00 12/30813 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1067] 0.00 0.00 12/30813 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1065] 0.00 0.00 12/30813 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1063] 0.00 0.00 12/30813 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1061] 0.00 0.00 12/30813 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1059] 0.00 0.00 12/30813 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1057] 0.00 0.00 12/30813 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1055] 0.00 0.00 12/30813 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1053] 0.00 0.00 12/30813 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1051] 0.00 0.00 12/30813 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1049] 0.00 0.00 12/30813 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1047] 0.00 0.00 12/30813 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1045] 0.00 0.00 12/30813 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1029] 0.00 0.00 12/30813 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1031] 0.00 0.00 12/30813 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1025] 0.00 0.00 12/30813 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1027] 0.00 0.00 12/30813 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1023] 0.00 0.00 12/30813 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 16/30813 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [240] 0.00 0.00 16/30813 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [239] 0.00 0.00 16/30813 ProtoMol::Topology::getParameters(std::vector >&) const [700] 0.00 0.00 18/30813 ProtoMol::OneAtomPairTwo::getId() [126] 0.00 0.00 18/30813 ProtoMol::OneAtomPairTwo::getId() [125] 0.00 0.00 18/30813 ProtoMol::OneAtomPairTwo::getId() [127] 0.00 0.00 18/30813 ProtoMol::OneAtomPairTwo::getId() [130] 0.00 0.00 18/30813 ProtoMol::OneAtomPairTwo::getId() [129] 0.00 0.00 18/30813 ProtoMol::OneAtomPairTwo::getId() [128] 0.00 0.00 18/30813 ProtoMol::OneAtomPairTwo::getId() [150] 0.00 0.00 18/30813 ProtoMol::OneAtomPairTwo::getId() [141] 0.00 0.00 18/30813 ProtoMol::OneAtomPairTwo::getId() [140] 0.00 0.00 18/30813 ProtoMol::OneAtomPairTwo::getId() [139] 0.00 0.00 18/30813 ProtoMol::OneAtomPairTwo::getId() [163] 0.00 0.00 18/30813 ProtoMol::OneAtomPairTwo::getId() [154] 0.00 0.00 18/30813 ProtoMol::OneAtomPairTwo::getId() [153] 0.00 0.00 18/30813 ProtoMol::OneAtomPairTwo::getId() [152] 0.00 0.00 18/30813 ProtoMol::OneAtomPairTwo::getId() [151] 0.00 0.00 18/30813 ProtoMol::OneAtomPairTwo::getId() [216] 0.00 0.00 20/30813 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [800] 0.00 0.00 20/30813 ProtoMol::OneAtomPairTwo::getId() [115] 0.00 0.00 20/30813 ProtoMol::OneAtomPairTwo::getId() [112] 0.00 0.00 22/30813 ProtoMol::TopologyFactoryDetails::doPrint() const [77] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [138] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [149] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [162] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [137] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [148] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [161] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [136] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [147] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [160] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [135] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [146] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [159] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [134] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [145] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [158] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [133] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [144] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [157] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [132] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [143] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [156] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [131] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [142] 0.00 0.00 24/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [155] 0.00 0.00 24/30813 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [799] 0.00 0.00 26/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [208] 0.00 0.00 26/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [105] 0.00 0.00 26/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [106] 0.00 0.00 26/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [108] 0.00 0.00 26/30813 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [107] 0.00 0.00 28/30813 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [7259] 0.00 0.00 30/30813 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [93] 0.00 0.00 30/30813 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [92] 0.00 0.00 30/30813 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [91] 0.00 0.00 32/30813 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [90] 0.00 0.00 32/30813 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [86] 0.00 0.00 32/30813 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [85] 0.00 0.00 32/30813 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [120] 0.00 0.00 32/30813 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [119] 0.00 0.00 40/30813 ProtoMol::toString(ProtoMol::Vector3D const&) [623] 0.00 0.00 49/30813 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [122] 0.00 0.00 85/30813 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 108/30813 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] 0.00 0.00 146/30813 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 164/30813 ProtoMol::Configuration::print() const [58] 0.00 0.00 182/30813 ProtoMol::OutputFactoryDetails::doPrint() const [59] 0.00 0.00 1571/30813 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 2169/30813 ProtoMol::equalTerminate(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [2381] 0.00 0.00 23981/30813 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [348] 0.0 0.00 0.00 30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 2/28186 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] 0.00 0.00 764/28186 std::vector >::operator=(std::vector > const&) [1674] 0.00 0.00 9932/28186 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] 0.00 0.00 17488/28186 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Torsion const&) [617] [349] 0.0 0.00 0.00 28186 std::vector >::vector(std::vector > const&) [349] ----------------------------------------------- 0.00 0.00 217/24924 std::basic_string, std::allocator >::basic_string(char const*, char const*, std::allocator const&) [7667] 0.00 0.00 434/24924 char* std::basic_string, std::allocator >::_S_construct<__gnu_cxx::__normal_iterator, std::allocator > > >(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, std::allocator const&, std::forward_iterator_tag) [7663] 0.00 0.00 4709/24924 ProtoMol::protomolAbort() [2240] 0.00 0.00 8019/24924 std::basic_string, std::allocator >::basic_string<__gnu_cxx::__normal_iterator, std::allocator > > >(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, std::allocator const&) [7665] 0.00 0.00 11545/24924 char* std::basic_string, std::allocator >::_S_construct(char const*, char const*, std::allocator const&, std::forward_iterator_tag) [347] [350] 0.0 0.00 0.00 24924 ProtoMol::equalNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [350] ----------------------------------------------- 0.00 0.00 1/23044 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::GenericTopology const* const&) [865] 0.00 0.00 2/23044 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Force const*) [205] 0.00 0.00 2/23044 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) [805] 0.00 0.00 2/23044 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) [834] 0.00 0.00 4/23044 ProtoMol::Configuration::registerAliases(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [581] 0.00 0.00 10/23044 ProtoMol::IntegratorFactoryDetails::IntegratorInput::IntegratorInput(ProtoMol::IntegratorFactoryDetails::IntegratorInput const&) [763] 0.00 0.00 14/23044 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Integrator const*> >, std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) [618] 0.00 0.00 20/23044 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Output const*> >, std::pair, std::allocator > const, ProtoMol::Output const*> const&) [611] 0.00 0.00 29/23044 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 30/23044 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::find(std::basic_string, std::allocator > const&) const [675] 0.00 0.00 30/23044 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 36/23044 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::find(std::basic_string, std::allocator > const&) [702] 0.00 0.00 51/23044 ProtoMol::Configuration::setText(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [561] 0.00 0.00 73/23044 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Integrator const* const&) [23] 0.00 0.00 79/23044 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) [582] 0.00 0.00 90/23044 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Value>, std::_Select1st, std::allocator > const, ProtoMol::Value> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Value> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Value> >, std::pair, std::allocator > const, ProtoMol::Value> const&) [502] 0.00 0.00 95/23044 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Output const* const&) [610] 0.00 0.00 99/23044 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Output const*> const&) [574] 0.00 0.00 101/23044 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Force const*> const&) [507] 0.00 0.00 121/23044 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 149/23044 ProtoMol::ForceFactoryDetails::updateCache() const [44] 0.00 0.00 159/23044 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] 0.00 0.00 226/23044 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator >, std::_Identity, std::allocator > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > > >::_M_copy(std::_Rb_tree_node, std::allocator > > const*, std::_Rb_tree_node, std::allocator > >*) [475] 0.00 0.00 269/23044 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Force const*> >, std::pair, std::allocator > const, ProtoMol::Force const*> const&) [506] 0.00 0.00 305/23044 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Value const&) [501] 0.00 0.00 407/23044 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_copy(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > > const*, std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [486] 0.00 0.00 456/23044 ProtoMol::FactoryBase::~FactoryBase() [500] 0.00 0.00 858/23044 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::find(std::basic_string, std::allocator > const&) const [527] 0.00 0.00 988/23044 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::lower_bound(std::basic_string, std::allocator > const&) [505] 0.00 0.00 1040/23044 std::map, std::allocator >, ProtoMol::ForceFactoryDetails::ForceType, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::operator[](std::basic_string, std::allocator > const&) [422] 0.00 0.00 1096/23044 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [494] 0.00 0.00 1110/23044 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::find(std::basic_string, std::allocator > const&) [511] 0.00 0.00 2064/23044 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >*) [432] 0.00 0.00 2187/23044 ProtoMol::Value* std::__uninitialized_fill_n_aux(ProtoMol::Value*, unsigned int, ProtoMol::Value const&, __false_type) [870] 0.00 0.00 2842/23044 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator > >, std::pair, std::allocator >, std::basic_string, std::allocator > >, std::_Identity, std::allocator >, std::basic_string, std::allocator > > >, std::less, std::allocator >, std::basic_string, std::allocator > > >, std::allocator, std::allocator >, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator >, std::basic_string, std::allocator > > >*) [436] 0.00 0.00 3549/23044 __tcf_1 [458] 0.00 0.00 4450/23044 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::lower_bound(std::basic_string, std::allocator > const&) [423] [351] 0.0 0.00 0.00 23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] 0.00 0.00 46088/247429 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [342] ----------------------------------------------- 0.00 0.00 2221/20063 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] 0.00 0.00 8808/20063 ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) [103] 0.00 0.00 9034/20063 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] [352] 0.0 0.00 0.00 20063 ProtoMol::mergeString(std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [352] 0.00 0.00 7861/14053 ProtoMol::toReal(std::basic_string, std::allocator > const&, double&) [355] 0.00 0.00 6013/6020 ProtoMol::toInt(std::basic_string, std::allocator > const&, int&) [368] ----------------------------------------------- 0.00 0.00 1/15702 ProtoMol::Integrator::postStepModify() [1151] 0.00 0.00 1/15702 ProtoMol::Integrator::deleteInternalModifiers() [1152] 0.00 0.00 1/15702 ProtoMol::ExclusionTable::~ExclusionTable() [2252] 0.00 0.00 1/15702 ProtoMol::PeriodicBoundaryConditions::PeriodicBoundaryConditions(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [4417] 0.00 0.00 1/15702 ProtoMol::Parallel::init(int&, char**&) [1510] 0.00 0.00 1/15702 ProtoMol::Timer::Timer() [5490] 0.00 0.00 1/15702 ProtoMol::Value::Value() [5719] 0.00 0.00 1/15702 ProtoMol::Value::Value() [5702] 0.00 0.00 1/15702 ProtoMol::Value::~Value() [5721] 0.00 0.00 2/15702 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] 0.00 0.00 2/15702 ProtoMol::ExclusionTable::~ExclusionTable() [812] 0.00 0.00 2/15702 ProtoMol::Timer::Timer() [1485] 0.00 0.00 3/15702 ProtoMol::Integrator::adoptPostForceModifier(ProtoMol::Modifier*) [214] 0.00 0.00 4/15702 ProtoMol::Integrator::adoptMediForceModifier(ProtoMol::Modifier*) [215] 0.00 0.00 5/15702 global constructors keyed to _ZN8ProtoMol14TimerStatistic5timerE [1807] 0.00 0.00 8/15702 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Vector3D const&) [911] 0.00 0.00 18/15702 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 18/15702 ProtoMol::TimeForce::~TimeForce() [743] 0.00 0.00 36/15702 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [392] 0.00 0.00 74/15702 main [16] 0.00 0.00 501/15702 ProtoMol::Output::isIdDefined(ProtoMol::Configuration const*) const [45] 0.00 0.00 1000/15702 ProtoMol::Integrator::postForceModify() [452] 0.00 0.00 1000/15702 ProtoMol::Integrator::preDriftOrNextModify() [453] 0.00 0.00 1000/15702 ProtoMol::Integrator::getIntegratorDefinition() const [79] 0.00 0.00 1002/15702 ProtoMol::Integrator::preForceModify() [445] 0.00 0.00 1002/15702 ProtoMol::Integrator::postDriftOrNextModify() [446] 0.00 0.00 3002/15702 ProtoMol::Integrator::mediForceModify() [39] 0.00 0.00 7014/15702 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] [353] 0.0 0.00 0.00 15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] ----------------------------------------------- 0.00 0.00 1/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1547] 0.00 0.00 1/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [1561] 0.00 0.00 1/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1546] 0.00 0.00 1/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [1613] 0.00 0.00 1/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1591] 0.00 0.00 1/14227 ProtoMol::PaulTrapExtendedForce::initialize(ProtoMol::GenericTopology const*) [1244] 0.00 0.00 1/14227 ProtoMol::Topology::doMake(std::basic_string, std::allocator >&, std::vector >) const [1659] 0.00 0.00 1/14227 ProtoMol::OutputScreen::OutputScreen() [221] 0.00 0.00 2/14227 virtual thunk to ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [9704] 0.00 0.00 2/14227 virtual thunk to ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [9705] 0.00 0.00 2/14227 virtual thunk to ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [9706] 0.00 0.00 2/14227 virtual thunk to ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [9707] 0.00 0.00 2/14227 virtual thunk to ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [9708] 0.00 0.00 2/14227 virtual thunk to ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [9713] 0.00 0.00 2/14227 virtual thunk to ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [9714] 0.00 0.00 2/14227 virtual thunk to ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [9711] 0.00 0.00 2/14227 virtual thunk to ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [9712] 0.00 0.00 2/14227 virtual thunk to ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [9709] 0.00 0.00 2/14227 virtual thunk to ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [9710] 0.00 0.00 2/14227 virtual thunk to ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [9715] 0.00 0.00 2/14227 virtual thunk to ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [9716] 0.00 0.00 2/14227 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 2/14227 ProtoMol::Integrator::getIntegratorDefinitionAll() const [283] 0.00 0.00 2/14227 ProtoMol::Force::make(std::basic_string, std::allocator >&, std::vector > const&) const [750] 0.00 0.00 4/14227 ProtoMol::registerForceExemplarsOther(ProtoMol::VacuumBoundaryConditions const*) [4575] 0.00 0.00 4/14227 __tcf_0 [11364] 0.00 0.00 4/14227 global constructors keyed to _ZN8ProtoMol22TopologyFactoryDetailsC2Ev [1866] 0.00 0.00 4/14227 ProtoMol::MakeableDefinition::~MakeableDefinition() [690] 0.00 0.00 4/14227 ProtoMol::ForceGroup::getDefinition(std::vector >&) const [84] 0.00 0.00 4/14227 ProtoMol::Makeable::getDefinition() const [83] 0.00 0.00 5/14227 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [929] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [931] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [933] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [940] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [937] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [935] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [943] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [942] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [939] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [930] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [932] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [934] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [941] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [938] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [936] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [944] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [945] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [946] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [950] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [949] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [952] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [955] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [954] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [953] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [977] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [967] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [966] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [965] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [992] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [982] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [981] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [980] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [979] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [993] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [995] 0.00 0.00 6/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [997] 0.00 0.00 6/14227 ProtoMol::ElectricFieldSystemForce::getParameters(std::vector >&) const [1006] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1087] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1091] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1093] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1097] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1095] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1085] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1081] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1089] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1092] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1094] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1098] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1096] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1102] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1103] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1104] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1100] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1101] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1086] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1090] 0.00 0.00 6/14227 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1083] 0.00 0.00 6/14227 ProtoMol::registerIntegratorExemplars() [123] 0.00 0.00 6/14227 ProtoMol::OutputFactoryDetails::~OutputFactoryDetails() [68] 0.00 0.00 6/14227 ProtoMol::NormModeMin::getParameters(std::vector >&) const [916] 0.00 0.00 6/14227 ProtoMol::ExternalGravitationSystemForce::getParameters(std::vector >&) const [1075] 0.00 0.00 6/14227 ProtoMol::ExternalMagneticFieldExtendedForce::getParameters(std::vector >&) const [1106] 0.00 0.00 6/14227 ProtoMol::GravitationForce::getParameters(std::vector >&) const [747] 0.00 0.00 6/14227 ProtoMol::Makeable::checkParameters(std::vector > const&) const [1115] 0.00 0.00 6/14227 ProtoMol::Makeable::checkParameterTypes(std::vector > const&) const [1658] 0.00 0.00 7/14227 ProtoMol::GenericTopology::make(std::basic_string, std::allocator >&, std::vector > const&) const [100] 0.00 0.00 8/14227 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1007] 0.00 0.00 8/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::getParameters(std::vector >&) const [6478] 0.00 0.00 8/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [6474] 0.00 0.00 8/14227 ProtoMol::FactoryBase::~FactoryBase() [1160] 0.00 0.00 9/14227 ProtoMol::OutputFinalXYZBinVel::getParameters(std::vector >&) const [851] 0.00 0.00 9/14227 ProtoMol::OutputFinalXYZVel::getParameters(std::vector >&) const [846] 0.00 0.00 9/14227 ProtoMol::OutputState::getParameters(std::vector >&) const [838] 0.00 0.00 9/14227 ProtoMol::OutputTemperatures::getParameters(std::vector >&) const [792] 0.00 0.00 10/14227 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1008] 0.00 0.00 10/14227 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1009] 0.00 0.00 10/14227 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1010] 0.00 0.00 10/14227 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1011] 0.00 0.00 10/14227 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1012] 0.00 0.00 10/14227 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1017] 0.00 0.00 10/14227 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1018] 0.00 0.00 10/14227 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1015] 0.00 0.00 10/14227 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1016] 0.00 0.00 10/14227 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1013] 0.00 0.00 10/14227 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1014] 0.00 0.00 10/14227 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1019] 0.00 0.00 10/14227 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1020] 0.00 0.00 10/14227 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 10/14227 ProtoMol::TopologyFactoryDetails::registerAllExemplarsConfiguration(ProtoMol::Configuration*) [3634] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [948] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [951] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [956] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [957] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [958] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [959] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [964] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [968] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [969] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [970] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [971] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [976] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [983] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [984] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [985] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [986] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [991] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [978] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [994] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [996] 0.00 0.00 12/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [998] 0.00 0.00 12/14227 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1044] 0.00 0.00 12/14227 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1041] 0.00 0.00 12/14227 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1043] 0.00 0.00 12/14227 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1037] 0.00 0.00 12/14227 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1039] 0.00 0.00 12/14227 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1035] 0.00 0.00 12/14227 ProtoMol::MagneticDipoleMirrorSystemForce::getParameters(std::vector >&) const [1105] 0.00 0.00 12/14227 ProtoMol::BSplineMOLLYIntegrator::getParameters(std::vector >&) const [1002] 0.00 0.00 12/14227 ProtoMol::FrictionExtendedForce::getParameters(std::vector >&) const [852] 0.00 0.00 12/14227 ProtoMol::PeriodicBoundaryConditions::getDefaults(ProtoMol::Vector3DBlock const&) const [1628] 0.00 0.00 14/14227 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [122] 0.00 0.00 16/14227 ProtoMol::TopologyFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) const [1003] 0.00 0.00 18/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [960] 0.00 0.00 18/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [961] 0.00 0.00 18/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [962] 0.00 0.00 18/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [963] 0.00 0.00 18/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [972] 0.00 0.00 18/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [973] 0.00 0.00 18/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [974] 0.00 0.00 18/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [975] 0.00 0.00 18/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [987] 0.00 0.00 18/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [988] 0.00 0.00 18/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [989] 0.00 0.00 18/14227 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [990] 0.00 0.00 18/14227 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Force const*) [205] 0.00 0.00 18/14227 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [748] 0.00 0.00 18/14227 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [749] 0.00 0.00 18/14227 ProtoMol::OutputEnergies::getParameters(std::vector >&) const [839] 0.00 0.00 18/14227 ProtoMol::OutputFinalXYZBinPos::getParameters(std::vector >&) const [850] 0.00 0.00 18/14227 ProtoMol::OutputFinalXYZPos::getParameters(std::vector >&) const [845] 0.00 0.00 18/14227 ProtoMol::OutputFinalPDBPos::getParameters(std::vector >&) const [844] 0.00 0.00 18/14227 ProtoMol::OutputXYZTrajectoryForce::getParameters(std::vector >&) const [798] 0.00 0.00 18/14227 ProtoMol::OutputXYZTrajectoryVel::getParameters(std::vector >&) const [795] 0.00 0.00 18/14227 ProtoMol::OutputXYZBinTrajectoryVel::getParameters(std::vector >&) const [855] 0.00 0.00 18/14227 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [281] 0.00 0.00 18/14227 ProtoMol::BBKIntegrator::getParameters(std::vector >&) const [917] 0.00 0.00 18/14227 ProtoMol::CGMinimizer::getParameters(std::vector >&) const [914] 0.00 0.00 18/14227 ProtoMol::LangevinImpulseIntegrator::getParameters(std::vector >&) const [1021] 0.00 0.00 18/14227 ProtoMol::MCIntegrator::getParameters(std::vector >&) const [744] 0.00 0.00 18/14227 ProtoMol::NoseNVTLeapfrogIntegrator::getParameters(std::vector >&) const [1022] 0.00 0.00 20/14227 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) [834] 0.00 0.00 20/14227 ProtoMol::Configuration::get(std::vector > const&) const [280] 0.00 0.00 22/14227 ProtoMol::Topology::getParameters(std::vector >&) const [860] 0.00 0.00 22/14227 ProtoMol::WrapperMetaForce::~WrapperMetaForce() [760] 0.00 0.00 24/14227 ProtoMol::HarmDihedralSystemForce::getParameters(std::vector >&) const [1005] 0.00 0.00 24/14227 ProtoMol::DMDLeapfrogIntegrator::getParameters(std::vector >&) const [999] 0.00 0.00 24/14227 ProtoMol::HessianInt::getParameters(std::vector >&) const [913] 0.00 0.00 24/14227 ProtoMol::ShadowHMCIntegrator::getParameters(std::vector >&) const [927] 0.00 0.00 27/14227 ProtoMol::OutputDCDTrajectory::getParameters(std::vector >&) const [849] 0.00 0.00 27/14227 ProtoMol::OutputPDBFramePos::getParameters(std::vector >&) const [847] 0.00 0.00 27/14227 ProtoMol::OutputXYZTrajectoryPos::getParameters(std::vector >&) const [853] 0.00 0.00 27/14227 ProtoMol::OutputXYZBinTrajectoryPos::getParameters(std::vector >&) const [854] 0.00 0.00 30/14227 ProtoMol::DihedralHMCIntegrator::getParameters(std::vector >&) const [1000] 0.00 0.00 30/14227 ProtoMol::NPTVerletIntegrator::getParameters(std::vector >&) const [925] 0.00 0.00 30/14227 ProtoMol::NormModeInt::getParameters(std::vector >&) const [915] 0.00 0.00 30/14227 ProtoMol::HapticSystemForce::getParameters(std::vector >&) const [843] 0.00 0.00 32/14227 ProtoMol::MagneticDipoleForce::getParameters(std::vector >&) const [793] 0.00 0.00 33/14227 ProtoMol::CubicCellManager::getParameters(std::vector >&) const [673] 0.00 0.00 35/14227 ProtoMol::TopologyFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [114] 0.00 0.00 36/14227 ProtoMol::OutputDihedrals::getParameters(std::vector >&) const [841] 0.00 0.00 36/14227 ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const [639] 0.00 0.00 42/14227 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 42/14227 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1030] 0.00 0.00 42/14227 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 42/14227 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1026] 0.00 0.00 42/14227 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 42/14227 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1024] 0.00 0.00 42/14227 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1046] 0.00 0.00 42/14227 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1048] 0.00 0.00 42/14227 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1050] 0.00 0.00 42/14227 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1052] 0.00 0.00 42/14227 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1058] 0.00 0.00 42/14227 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1060] 0.00 0.00 42/14227 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1066] 0.00 0.00 42/14227 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1068] 0.00 0.00 42/14227 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1074] 0.00 0.00 45/14227 ProtoMol::OutputBSDL::getParameters(std::vector >&) const [837] 0.00 0.00 45/14227 ProtoMol::OutputPaulTrap::getParameters(std::vector >&) const [212] 0.00 0.00 48/14227 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1056] 0.00 0.00 48/14227 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1064] 0.00 0.00 48/14227 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1072] 0.00 0.00 48/14227 ProtoMol::Topology::getParameters(std::vector >&) const [700] 0.00 0.00 48/14227 ProtoMol::MTSIntegrator::getParameters(std::vector >&) const [647] 0.00 0.00 48/14227 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] 0.00 0.00 48/14227 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 60/14227 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 0.00 0.00 61/14227 main [16] 0.00 0.00 72/14227 non-virtual thunk to ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [8695] 0.00 0.00 72/14227 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [3848] 0.00 0.00 78/14227 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] 0.00 0.00 90/14227 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [72] 0.00 0.00 90/14227 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 96/14227 ProtoMol::PeriodicBoundaryConditions::getParameters(std::vector >&) const [697] 0.00 0.00 108/14227 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 142/14227 ProtoMol::OutputFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) const [70] 0.00 0.00 144/14227 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 144/14227 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 158/14227 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Value>, std::_Select1st, std::allocator > const, ProtoMol::Value> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Value> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Value> >*) [1708] 0.00 0.00 182/14227 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 316/14227 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] 0.00 0.00 318/14227 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 324/14227 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 335/14227 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [65] 0.00 0.00 405/14227 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] 0.00 0.00 504/14227 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 624/14227 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 1350/14227 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 1368/14227 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 3960/14227 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] [354] 0.0 0.00 0.00 14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 5525/5526 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::getType() const [371] 0.00 0.00 2729/2729 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::~Holder() [395] 0.00 0.00 1807/1807 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::read(std::basic_istream >&) [403] 0.00 0.00 978/979 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::getConstraintType() const [421] 0.00 0.00 861/862 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [426] 0.00 0.00 860/861 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::~Holder() [427] 0.00 0.00 507/508 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [439] 0.00 0.00 416/416 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::~Holder() [461] 0.00 0.00 113/113 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [525] 0.00 0.00 71/71 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getConstraintType() const [550] 0.00 0.00 25/25 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [606] 0.00 0.00 10/22 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::init() [616] 0.00 0.00 2/2 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::~Holder() [897] 0.00 0.00 1/1 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::init() [1487] ----------------------------------------------- 0.00 0.00 1/14053 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::read(std::basic_istream >&) [1490] 0.00 0.00 2/14053 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [1111] 0.00 0.00 6189/14053 ProtoMol::removeBeginEndBlanks(std::basic_string, std::allocator > const&) [47] 0.00 0.00 7861/14053 ProtoMol::mergeString(std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [352] [355] 0.0 0.00 0.00 14053 ProtoMol::toReal(std::basic_string, std::allocator > const&, double&) [355] ----------------------------------------------- 0.00 0.00 171/13379 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] 0.00 0.00 2197/13379 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] 0.00 0.00 11011/13379 ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) [103] [356] 0.0 0.00 0.00 13379 ProtoMol::toVector3D(std::basic_string, std::allocator > const&, ProtoMol::Vector3D&) [356] 0.00 0.00 7841/7841 ProtoMol::protomolEndSerial(bool) [366] ----------------------------------------------- 0.00 0.00 12393/12393 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] [357] 0.0 0.00 0.00 12393 void std::sort_heap<__gnu_cxx::__normal_iterator > > >(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [357] ----------------------------------------------- 0.00 0.00 11638/11638 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [358] 0.0 0.00 0.00 11638 ProtoMol::equalWildcard(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [358] 0.00 0.00 45044/247429 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [342] ----------------------------------------------- 0.00 0.00 1/10698 ProtoMol::OutputFactoryDetails::OutputFactoryDetails(ProtoMol::OutputFactoryDetails const&) [224] 0.00 0.00 2/10698 virtual thunk to ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [9657] 0.00 0.00 2/10698 virtual thunk to ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [9658] 0.00 0.00 2/10698 virtual thunk to ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [9659] 0.00 0.00 2/10698 virtual thunk to ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [9649] 0.00 0.00 2/10698 virtual thunk to ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [9669] 0.00 0.00 2/10698 virtual thunk to ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [9670] 0.00 0.00 2/10698 virtual thunk to ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [9671] 0.00 0.00 2/10698 virtual thunk to ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [9661] 0.00 0.00 2/10698 virtual thunk to ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [9685] 0.00 0.00 2/10698 virtual thunk to ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [9686] 0.00 0.00 2/10698 virtual thunk to ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [9687] 0.00 0.00 2/10698 virtual thunk to ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [9677] 0.00 0.00 2/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [1613] 0.00 0.00 2/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1591] 0.00 0.00 2/10698 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 2/10698 global constructors keyed to _ZN8ProtoMol13BBKIntegrator7keywordE [1792] 0.00 0.00 2/10698 ProtoMol::BBKIntegrator::getParameterSize() const [6184] 0.00 0.00 2/10698 __tcf_0 [11387] 0.00 0.00 2/10698 __tcf_1 [11537] 0.00 0.00 2/10698 ProtoMol::Force::make(std::basic_string, std::allocator >&, std::vector > const&) const [750] 0.00 0.00 2/10698 ProtoMol::PeriodicBoundaryConditions::getDefaults(ProtoMol::Vector3DBlock const&) const [1628] 0.00 0.00 3/10698 __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > >(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > const&, __false_type) [869] 0.00 0.00 3/10698 ProtoMol::OutputDihedrals::dihInc(std::vector >) [2476] 0.00 0.00 4/10698 main [16] 0.00 0.00 4/10698 ProtoMol::HarmDihedralSystemForce::getParameters(std::vector >&) const [1005] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [949] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [952] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [955] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [956] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [966] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [968] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [969] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [970] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [971] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [992] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [981] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [983] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [984] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [985] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [986] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [979] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [978] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [995] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [997] 0.00 0.00 4/10698 ProtoMol::LookUpTableBase::LookUpTableBase(double, double, int, ProtoMol::LennardJonesTableForceBase::LookUpValues const&, ProtoMol::C2SwitchingFunction const&, unsigned int) [2428] 0.00 0.00 4/10698 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1010] 0.00 0.00 4/10698 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1011] 0.00 0.00 4/10698 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1012] 0.00 0.00 4/10698 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1017] 0.00 0.00 4/10698 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1018] 0.00 0.00 4/10698 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1015] 0.00 0.00 4/10698 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1020] 0.00 0.00 4/10698 ProtoMol::registerForceExemplarsOther(ProtoMol::VacuumBoundaryConditions const*) [4575] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [6365] 0.00 0.00 4/10698 ProtoMol::MagneticDipoleMirrorSystemForce::getParameters(std::vector >&) const [1105] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::getParameters(std::vector >&) const [6487] 0.00 0.00 4/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1547] 0.00 0.00 4/10698 ProtoMol::PaulTrapExtendedForce::initialize(ProtoMol::GenericTopology const*) [1244] 0.00 0.00 4/10698 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1104] 0.00 0.00 4/10698 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1100] 0.00 0.00 4/10698 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1083] 0.00 0.00 4/10698 ProtoMol::BBKIntegrator::getParameters(std::vector >&) const [917] 0.00 0.00 4/10698 ProtoMol::LangevinImpulseIntegrator::getParameters(std::vector >&) const [1021] 0.00 0.00 4/10698 global constructors keyed to _ZN8ProtoMol25LangevinImpulseIntegrator7keywordE [1881] 0.00 0.00 4/10698 ProtoMol::NPTVerletIntegrator::getParameters(std::vector >&) const [925] 0.00 0.00 4/10698 ProtoMol::NormModeMin::getParameters(std::vector >&) const [916] 0.00 0.00 4/10698 ProtoMol::ExternalGravitationSystemForce::getParameters(std::vector >&) const [1075] 0.00 0.00 4/10698 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 4/10698 ProtoMol::Configuration::get(std::vector > const&) const [280] 0.00 0.00 4/10698 ProtoMol::Makeable::getDefinition() const [83] 0.00 0.00 5/10698 ProtoMol::Topology::doMake(std::basic_string, std::allocator >&, std::vector >) const [1659] 0.00 0.00 6/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [960] 0.00 0.00 6/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [961] 0.00 0.00 6/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [962] 0.00 0.00 6/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [963] 0.00 0.00 6/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [973] 0.00 0.00 6/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [974] 0.00 0.00 6/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [975] 0.00 0.00 6/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [988] 0.00 0.00 6/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [989] 0.00 0.00 6/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [990] 0.00 0.00 6/10698 ProtoMol::Topology::getParameters(std::vector >&) const [860] 0.00 0.00 6/10698 ProtoMol::OutputPDBFramePos::getParameters(std::vector >&) const [847] 0.00 0.00 6/10698 ProtoMol::OutputState::getParameters(std::vector >&) const [838] 0.00 0.00 6/10698 ProtoMol::OutputTemperatures::doInitialize() [2645] 0.00 0.00 7/10698 __gnu_cxx::__normal_iterator > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::Value>(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::Value const&, __false_type) [7897] 0.00 0.00 7/10698 ProtoMol::GenericTopology::make(std::basic_string, std::allocator >&, std::vector > const&) const [100] 0.00 0.00 8/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [964] 0.00 0.00 8/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [976] 0.00 0.00 8/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [991] 0.00 0.00 8/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [994] 0.00 0.00 8/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [996] 0.00 0.00 8/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [998] 0.00 0.00 8/10698 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1044] 0.00 0.00 8/10698 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1041] 0.00 0.00 8/10698 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1043] 0.00 0.00 8/10698 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1037] 0.00 0.00 8/10698 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1039] 0.00 0.00 8/10698 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1035] 0.00 0.00 8/10698 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1046] 0.00 0.00 8/10698 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1048] 0.00 0.00 8/10698 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1050] 0.00 0.00 8/10698 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1052] 0.00 0.00 8/10698 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1056] 0.00 0.00 8/10698 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1058] 0.00 0.00 8/10698 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1060] 0.00 0.00 8/10698 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1064] 0.00 0.00 8/10698 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1066] 0.00 0.00 8/10698 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1068] 0.00 0.00 8/10698 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1072] 0.00 0.00 8/10698 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1074] 0.00 0.00 8/10698 ProtoMol::NoseNVTLeapfrogIntegrator::getParameters(std::vector >&) const [1022] 0.00 0.00 8/10698 ProtoMol::FrictionExtendedForce::getParameters(std::vector >&) const [852] 0.00 0.00 8/10698 global constructors keyed to _ZN8ProtoMol19MagneticDipoleForce7keywordE [1843] 0.00 0.00 8/10698 ProtoMol::MollyForce::addToForceGroup(ProtoMol::ForceGroup*) [2027] 0.00 0.00 8/10698 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [72] 0.00 0.00 8/10698 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 9/10698 ProtoMol::Value* std::__uninitialized_fill_n_aux(ProtoMol::Value*, unsigned int, ProtoMol::Value const&, __false_type) [870] 0.00 0.00 10/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [972] 0.00 0.00 10/10698 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [987] 0.00 0.00 10/10698 ProtoMol::TopologyFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [114] 0.00 0.00 10/10698 ProtoMol::MakeableDefinition::MakeableDefinition(ProtoMol::MakeableDefinition const&) [621] 0.00 0.00 12/10698 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 12/10698 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1030] 0.00 0.00 12/10698 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 12/10698 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1026] 0.00 0.00 12/10698 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 12/10698 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1024] 0.00 0.00 12/10698 ProtoMol::DMDLeapfrogIntegrator::getParameters(std::vector >&) const [999] 0.00 0.00 12/10698 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] 0.00 0.00 12/10698 ProtoMol::AbstractEnumType::getEnum(std::basic_string, std::allocator > const&) [727] 0.00 0.00 16/10698 ProtoMol::Topology::getParameters(std::vector >&) const [700] 0.00 0.00 16/10698 ProtoMol::CGMinimizer::getParameters(std::vector >&) const [914] 0.00 0.00 16/10698 ProtoMol::DihedralHMCIntegrator::getParameters(std::vector >&) const [1000] 0.00 0.00 16/10698 ProtoMol::ShadowHMCIntegrator::getParameters(std::vector >&) const [927] 0.00 0.00 16/10698 ProtoMol::MagneticDipoleForce::getParameters(std::vector >&) const [793] 0.00 0.00 16/10698 ProtoMol::CubicCellManager::getParameters(std::vector >&) const [673] 0.00 0.00 17/10698 ProtoMol::Configuration::defined(std::basic_string, std::allocator > const&) const [641] 0.00 0.00 20/10698 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 0.00 0.00 20/10698 ProtoMol::HessianInt::getParameters(std::vector >&) const [913] 0.00 0.00 21/10698 ProtoMol::OutputDihedrals::getParameters(std::vector >&) const [841] 0.00 0.00 24/10698 ProtoMol::OutputBSDL::getParameters(std::vector >&) const [837] 0.00 0.00 24/10698 ProtoMol::OutputEnergies::getParameters(std::vector >&) const [839] 0.00 0.00 24/10698 ProtoMol::HapticSystemForce::getParameters(std::vector >&) const [843] 0.00 0.00 28/10698 ProtoMol::NormModeInt::getParameters(std::vector >&) const [915] 0.00 0.00 30/10698 ProtoMol::OutputPaulTrap::getParameters(std::vector >&) const [212] 0.00 0.00 32/10698 ProtoMol::PeriodicBoundaryConditions::getParameters(std::vector >&) const [697] 0.00 0.00 44/10698 std::vector >::operator=(std::vector > const&) [678] 0.00 0.00 51/10698 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Text const&) [566] 0.00 0.00 91/10698 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [65] 0.00 0.00 92/10698 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 97/10698 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 158/10698 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Value>, std::_Select1st, std::allocator > const, ProtoMol::Value> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Value> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Value> >, std::pair, std::allocator > const, ProtoMol::Value> const&) [502] 0.00 0.00 158/10698 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] 0.00 0.00 164/10698 ProtoMol::OneAtomPairFull::doOneAtomPair(int, int) [2457] 0.00 0.00 176/10698 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 216/10698 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] 0.00 0.00 216/10698 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 232/10698 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 330/10698 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 932/10698 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 6668/10698 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] [359] 0.0 0.00 0.00 10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 3913/4689 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::getTypeString() const [377] 0.00 0.00 2231/2439 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clone() const [398] 0.00 0.00 1244/1354 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [409] 0.00 0.00 723/1178 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [413] 0.00 0.00 663/736 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [430] 0.00 0.00 633/760 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::clone() const [429] 0.00 0.00 345/361 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clone() const [469] 0.00 0.00 316/403 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::clone() const [465] 0.00 0.00 140/248 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [479] 0.00 0.00 66/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] 0.00 0.00 59/85 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [541] 0.00 0.00 12/12 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::size() const [661] 0.00 0.00 10/12 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [665] 0.00 0.00 8/22 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::init() [616] ----------------------------------------------- 0.00 0.00 2505/10020 void std::__push_heap<__gnu_cxx::__normal_iterator > >, int, int>(__gnu_cxx::__normal_iterator > >, int, int, int) [7850] 0.00 0.00 7515/10020 void std::__adjust_heap<__gnu_cxx::__normal_iterator > >, int, int>(__gnu_cxx::__normal_iterator > >, int, int, int) [404] [360] 0.0 0.00 0.00 10020 void std::fill(double*, double*, double const&) [360] ----------------------------------------------- 9976 ProtoMol::equalBeginNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [361] 0.00 0.00 2/9976 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 9974/9976 ProtoMol::atomTypeToSymbolName(std::basic_string, std::allocator > const&) [407] [361] 0.0 0.00 0.00 9976+9976 ProtoMol::equalBeginNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [361] 0.00 0.00 19952/247429 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [342] 9976 ProtoMol::equalBeginNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [361] ----------------------------------------------- 0.00 0.00 2/9362 ProtoMol::Parallel::Parallel() [1513] 0.00 0.00 2483/9362 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] 0.00 0.00 2505/9362 void std::__adjust_heap<__gnu_cxx::__normal_iterator > >, int, int>(__gnu_cxx::__normal_iterator > >, int, int, int) [404] 0.00 0.00 4372/9362 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Torsion const&) [617] [362] 0.0 0.00 0.00 9362 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, int const&) [362] ----------------------------------------------- 0.00 0.00 73/9025 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] 0.00 0.00 230/9025 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] 0.00 0.00 2202/9025 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] 0.00 0.00 6520/9025 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [345] [363] 0.0 0.00 0.00 9025 std::vector::Int3D, std::allocator::Int3D> >::erase(__gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > >, __gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > >) [363] ----------------------------------------------- 1 ProtoMol::ConfigurationReader::~ConfigurationReader() [1216] 1 ProtoMol::File::open(char const*) [383] 56 ProtoMol::ConfigurationReader::read(ProtoMol::Configuration&) [67] 169 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] 0.00 0.00 1/11112 _fini [18] 0.00 0.00 152/11112 ProtoMol::PARReader::tryFormat() [226] 0.00 0.00 7604/11112 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] [364] 0.0 0.00 0.00 7984 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [364] 0.00 0.00 3/15 ProtoMol::File::~File() [649] 1 ProtoMol::ConfigurationReader::read(ProtoMol::Configuration&) [67] ----------------------------------------------- 0.00 0.00 7841/7841 ProtoMol::protomolEndSerial(bool) [366] [365] 0.0 0.00 0.00 7841 ProtoMol::protomolExit() [365] ----------------------------------------------- 0.00 0.00 7841/7841 ProtoMol::toVector3D(std::basic_string, std::allocator > const&, ProtoMol::Vector3D&) [356] [366] 0.0 0.00 0.00 7841 ProtoMol::protomolEndSerial(bool) [366] 0.00 0.00 7841/7841 ProtoMol::protomolExit() [365] ----------------------------------------------- 0.00 0.00 1/6189 ProtoMol::registerIntegratorExemplars() [123] 0.00 0.00 1/6189 ProtoMol::registerTopologyExemplars() [609] 0.00 0.00 2/6189 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] 0.00 0.00 3/6189 ProtoMol::parseCommandLine(int, char**, ProtoMol::Configuration const*, void (*)(ProtoMol::GenericTopology const*)) [1196] 0.00 0.00 4/6189 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 0.00 0.00 5/6189 global constructors keyed to _ZN8ProtoMol21InputOutputIdentifier7keywordE [1136] 0.00 0.00 27/6189 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] 0.00 0.00 606/6189 ProtoMol::ForceFactoryDetails::uniqueForceString(std::basic_string, std::allocator > const&) const [6295] 0.00 0.00 1588/6189 ProtoMol::splitString(std::basic_string, std::allocator > const&) [433] 0.00 0.00 3952/6189 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] [367] 0.0 0.00 0.00 6189 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_insert_aux(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [367] ----------------------------------------------- 0.00 0.00 1/6020 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::read(std::basic_istream >&) [1492] 0.00 0.00 2/6020 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 0.00 0.00 4/6020 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [784] 0.00 0.00 6013/6020 ProtoMol::mergeString(std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [352] [368] 0.0 0.00 0.00 6020 ProtoMol::toInt(std::basic_string, std::allocator > const&, int&) [368] 0.00 0.00 2/36810 char* std::basic_string, std::allocator >::_S_construct(char const*, char const*, std::allocator const&, std::forward_iterator_tag) [347] 0.00 0.00 2/2 ProtoMol::toUInt(std::basic_string, std::allocator > const&, unsigned int&) [905] ----------------------------------------------- 0.00 0.00 6016/6016 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [369] 0.0 0.00 0.00 6016 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::find(std::basic_string, std::allocator > const&) [369] ----------------------------------------------- 0.00 0.00 1/5543 ProtoMol::Integrator::postStepModify() [1151] 0.00 0.00 1/5543 ProtoMol::Integrator::adoptPostForceModifier(ProtoMol::Modifier*) [214] 0.00 0.00 1/5543 ProtoMol::Integrator::adoptMediForceModifier(ProtoMol::Modifier*) [215] 0.00 0.00 1/5543 ProtoMol::PeriodicBoundaryConditions::PeriodicBoundaryConditions(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [1391] 0.00 0.00 1/5543 ProtoMol::Timer::Timer() [5490] 0.00 0.00 1/5543 ProtoMol::Value::Value() [5702] 0.00 0.00 2/5543 main [16] 0.00 0.00 2/5543 ProtoMol::Timer::Timer() [1485] 0.00 0.00 2/5543 global constructors keyed to _ZN8ProtoMol14TimerStatistic5timerE [1807] 0.00 0.00 6/5543 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Vector3D const&) [911] 0.00 0.00 6/5543 ProtoMol::TimeForce::~TimeForce() [743] 0.00 0.00 12/5543 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [392] 0.00 0.00 500/5543 ProtoMol::Integrator::postForceModify() [452] 0.00 0.00 500/5543 ProtoMol::Integrator::preDriftOrNextModify() [453] 0.00 0.00 500/5543 ProtoMol::Integrator::getIntegratorDefinition() const [79] 0.00 0.00 501/5543 ProtoMol::Integrator::preForceModify() [445] 0.00 0.00 501/5543 ProtoMol::Integrator::postDriftOrNextModify() [446] 0.00 0.00 1001/5543 ProtoMol::Integrator::mediForceModify() [39] 0.00 0.00 2004/5543 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] [370] 0.0 0.00 0.00 5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] ----------------------------------------------- 0.00 0.00 1/5526 ProtoMol::Value::Value(bool, ProtoMol::Value::Undefined const*) [5696] 0.00 0.00 5525/5526 ProtoMol::Value::operator unsigned int() const [354] [371] 0.0 0.00 0.00 5526 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::getType() const [371] ----------------------------------------------- 0.00 0.00 5192/5192 ProtoMol::ExclusionTable::clear() [373] [372] 0.0 0.00 0.00 5192 ProtoMol::ExclusionPair* std::__uninitialized_fill_n_aux(ProtoMol::ExclusionPair*, unsigned int, ProtoMol::ExclusionPair const&, __false_type) [372] ----------------------------------------------- 0.00 0.00 1116/5162 ProtoMol::buildExclusionTable(ProtoMol::GenericTopology*, ProtoMol::AbstractEnumType const&) [1230] 0.00 0.00 4046/5162 ProtoMol::findNextNeighbor(int, std::vector >&, std::vector, std::allocator > >&, std::vector >&, std::vector >, std::allocator > > > const&, std::set, std::less >, std::allocator > >&) [2564] [373] 0.0 0.00 0.00 5162 ProtoMol::ExclusionTable::clear() [373] 0.00 0.00 5192/5192 ProtoMol::ExclusionPair* std::__uninitialized_fill_n_aux(ProtoMol::ExclusionPair*, unsigned int, ProtoMol::ExclusionPair const&, __false_type) [372] 0.00 0.00 5045/5045 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::insert_unique(std::pair const, ProtoMol::ExclusionClass> const&) [374] 0.00 0.00 30/30 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [594] ----------------------------------------------- 0.00 0.00 5045/5045 ProtoMol::ExclusionTable::clear() [373] [374] 0.0 0.00 0.00 5045 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::insert_unique(std::pair const, ProtoMol::ExclusionClass> const&) [374] 0.00 0.00 2/5045 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair const, ProtoMol::ExclusionClass> const&) [375] ----------------------------------------------- 0.00 0.00 2/5045 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::insert_unique(std::pair const, ProtoMol::ExclusionClass> const&) [374] 0.00 0.00 5043/5045 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::insert_unique(std::_Rb_tree_iterator const, ProtoMol::ExclusionClass> >, std::pair const, ProtoMol::ExclusionClass> const&) [595] [375] 0.0 0.00 0.00 5045 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair const, ProtoMol::ExclusionClass> const&) [375] ----------------------------------------------- 0.00 0.00 2/4736 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(ProtoMol::Value const&) [5577] 0.00 0.00 2/4736 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [898] 0.00 0.00 4732/4736 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [376] 0.0 0.00 0.00 4736 std::vector >::operator=(std::vector > const&) [376] ----------------------------------------------- 0.00 0.00 5/4689 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 771/4689 ProtoMol::Value::set(ProtoMol::Value) [593] 0.00 0.00 3913/4689 ProtoMol::Value::operator bool() const [359] [377] 0.0 0.00 0.00 4689 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::getTypeString() const [377] ----------------------------------------------- 532 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] 0.00 0.00 1/4610 ProtoMol::Integrator::postStepModify() [1151] 0.00 0.00 1/4610 ProtoMol::Integrator::deleteInternalModifiers() [1152] 0.00 0.00 1/4610 ProtoMol::Integrator::adoptPostForceModifier(ProtoMol::Modifier*) [214] 0.00 0.00 1/4610 ProtoMol::ExclusionTable::~ExclusionTable() [2252] 0.00 0.00 1/4610 ProtoMol::ExclusionTable::~ExclusionTable() [812] 0.00 0.00 1/4610 ProtoMol::PeriodicBoundaryConditions::PeriodicBoundaryConditions(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [1391] 0.00 0.00 1/4610 ProtoMol::Parallel::init(int&, char**&) [1510] 0.00 0.00 1/4610 global constructors keyed to _ZN8ProtoMol8Parallel5isMPIE [1923] 0.00 0.00 2/4610 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] 0.00 0.00 2/4610 ProtoMol::Integrator::adoptMediForceModifier(ProtoMol::Modifier*) [215] 0.00 0.00 6/4610 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [392] 0.00 0.00 12/4610 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 12/4610 ProtoMol::TimeForce::~TimeForce() [743] 0.00 0.00 63/4610 main [16] 0.00 0.00 500/4610 ProtoMol::Integrator::postForceModify() [452] 0.00 0.00 500/4610 ProtoMol::Integrator::preDriftOrNextModify() [453] 0.00 0.00 500/4610 ProtoMol::Integrator::getIntegratorDefinition() const [79] 0.00 0.00 501/4610 ProtoMol::Integrator::preForceModify() [445] 0.00 0.00 501/4610 ProtoMol::Integrator::postDriftOrNextModify() [446] 0.00 0.00 1001/4610 ProtoMol::Integrator::mediForceModify() [39] 0.00 0.00 1002/4610 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] [378] 0.0 0.00 0.00 4610+532 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] 0.00 0.00 4059/4059 __tcf_0 [380] 0.00 0.00 12/12 ProtoMol::Report::dohint(ProtoMol::Report::MyStreamer&) [660] 0.00 0.00 7/7 ProtoMol::Report::endr(ProtoMol::Report::MyStreamer&) [712] 532 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] ----------------------------------------------- 0.00 0.00 1/4351 _fini [18] 0.00 0.00 4350/4351 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Torsion const&) [617] [379] 0.0 0.00 0.00 4351 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::lower_bound(std::basic_string, std::allocator > const&) [379] ----------------------------------------------- 0.00 0.00 4059/4059 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] [380] 0.0 0.00 0.00 4059 __tcf_0 [380] ----------------------------------------------- 0.00 0.00 1/4020 _fini [18] 0.00 0.00 9/4020 ProtoMol::OutputFile::~OutputFile() [680] 0.00 0.00 501/4020 ProtoMol::ForceGroup::getForces() const [26] 0.00 0.00 503/4020 main [16] 0.00 0.00 3006/4020 ProtoMol::SystemTimeForce::SystemTimeForce(ProtoMol::Force*) [391] [381] 0.0 0.00 0.00 4020 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::TimerStatistic const&) [381] 0.00 0.00 3/3016 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Timer const&) [389] 0.00 0.00 2/3024 ProtoMol::Report::MyStreamer::operator<<(bool) [388] ----------------------------------------------- 0.00 0.00 501/4009 ProtoMol::ForceGroup::getDefinition(std::vector >&) const [84] 0.00 0.00 502/4009 main [16] 0.00 0.00 3006/4009 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [392] [382] 0.0 0.00 0.00 4009 ProtoMol::Timer::start() [382] ----------------------------------------------- 55 ProtoMol::ConfigurationReader::read(ProtoMol::Configuration&) [67] 171 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] 0.00 0.00 1/11112 ProtoMol::operator>>(ProtoMol::InputPosVel&, ProtoMol::Vector3DBlock&) [102] 0.00 0.00 6/11112 main [16] 0.00 0.00 6/11112 ProtoMol::PDBReader::tryFormat() [282] 0.00 0.00 38/11112 ProtoMol::PARReader::tryFormat() [226] 0.00 0.00 1103/11112 ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) [103] 0.00 0.00 2197/11112 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] [383] 0.0 0.00 0.00 3577 ProtoMol::File::open(char const*) [383] 0.00 0.00 1/386 ProtoMol::PAR::Dihedral::Dihedral(int, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, double, int, double) [466] 1 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Atom const&) [644] 1 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [364] ----------------------------------------------- 0.00 0.00 1/3515 ProtoMol::Integrator::postStepModify() [1151] 0.00 0.00 1/3515 ProtoMol::Integrator::deleteInternalModifiers() [1152] 0.00 0.00 1/3515 ProtoMol::Integrator::adoptPostForceModifier(ProtoMol::Modifier*) [214] 0.00 0.00 1/3515 ProtoMol::PeriodicBoundaryConditions::PeriodicBoundaryConditions(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [4417] 0.00 0.00 2/3515 ProtoMol::Integrator::adoptMediForceModifier(ProtoMol::Modifier*) [215] 0.00 0.00 6/3515 main [16] 0.00 0.00 500/3515 ProtoMol::Integrator::postForceModify() [452] 0.00 0.00 500/3515 ProtoMol::Integrator::preDriftOrNextModify() [453] 0.00 0.00 500/3515 ProtoMol::Integrator::getIntegratorDefinition() const [79] 0.00 0.00 501/3515 ProtoMol::Integrator::preForceModify() [445] 0.00 0.00 501/3515 ProtoMol::Integrator::postDriftOrNextModify() [446] 0.00 0.00 1001/3515 ProtoMol::Integrator::mediForceModify() [39] [384] 0.0 0.00 0.00 3515 ProtoMol::Report::allslavesserial(ProtoMol::Report::MyStreamer&) [384] ----------------------------------------------- 0.00 0.00 1/3505 ProtoMol::Integrator::adoptPostForceModifier(ProtoMol::Modifier*) [214] 0.00 0.00 1/3505 ProtoMol::Integrator::adoptMediForceModifier(ProtoMol::Modifier*) [215] 0.00 0.00 500/3505 ProtoMol::Integrator::postForceModify() [452] 0.00 0.00 500/3505 ProtoMol::Integrator::preDriftOrNextModify() [453] 0.00 0.00 500/3505 ProtoMol::Integrator::getIntegratorDefinition() const [79] 0.00 0.00 501/3505 ProtoMol::Integrator::preForceModify() [445] 0.00 0.00 501/3505 ProtoMol::Integrator::postDriftOrNextModify() [446] 0.00 0.00 1001/3505 ProtoMol::Integrator::mediForceModify() [39] [385] 0.0 0.00 0.00 3505 ProtoMol::Report::MyStreamer::operator<<(unsigned short) [385] ----------------------------------------------- 0.00 0.00 3303/3303 ProtoMol::randomVelocity(double, double, ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, bool, bool, unsigned int) [2385] [386] 0.0 0.00 0.00 3303 ProtoMol::randomGaussianNumber(double, double, unsigned int) [386] ----------------------------------------------- 0.00 0.00 764/3130 ProtoMol::PAR::Dihedral::Dihedral(int, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, double, int, double) [466] 0.00 0.00 2366/3130 ProtoMol::splitRangeArea(unsigned int, unsigned int, unsigned int, std::vector, std::allocator > >&, std::vector, std::allocator > >&) [399] [387] 0.0 0.00 0.00 3130 __gnu_cxx::__normal_iterator > > std::fill_n<__gnu_cxx::__normal_iterator > >, unsigned int, double>(__gnu_cxx::__normal_iterator > >, unsigned int, double const&) [387] ----------------------------------------------- 0.00 0.00 2/3024 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::TimerStatistic const&) [381] 0.00 0.00 4/3024 ProtoMol::Timer::Timer() [1485] 0.00 0.00 12/3024 ProtoMol::TimeForce::~TimeForce() [743] 0.00 0.00 3006/3024 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] [388] 0.0 0.00 0.00 3024 ProtoMol::Report::MyStreamer::operator<<(bool) [388] ----------------------------------------------- 0.00 0.00 1/3016 global constructors keyed to _ZN8ProtoMol14TimerStatistic5timerE [1807] 0.00 0.00 3/3016 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::TimerStatistic const&) [381] 0.00 0.00 6/3016 ProtoMol::TimeForce::~TimeForce() [743] 0.00 0.00 3006/3016 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [392] [389] 0.0 0.00 0.00 3016 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Timer const&) [389] ----------------------------------------------- 0.00 0.00 6/3012 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 3006/3012 ProtoMol::SystemTimeForce::SystemTimeForce(ProtoMol::Force*) [391] [390] 0.0 0.00 0.00 3012 ProtoMol::TimeForce::getIdNoAlias() const [390] ----------------------------------------------- 0.00 0.00 3006/3006 ProtoMol::ForceGroup::getDefinition(std::vector >&) const [84] [391] 0.0 0.00 0.00 3006 ProtoMol::SystemTimeForce::SystemTimeForce(ProtoMol::Force*) [391] 0.00 0.00 3006/4020 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::TimerStatistic const&) [381] 0.00 0.00 3006/3012 ProtoMol::TimeForce::getIdNoAlias() const [390] ----------------------------------------------- 0.00 0.00 3006/3006 ProtoMol::ForceGroup::getDefinition(std::vector >&) const [84] [392] 0.0 0.00 0.00 3006 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [392] 0.00 0.00 3006/4009 ProtoMol::Timer::start() [382] 0.00 0.00 3006/3016 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Timer const&) [389] 0.00 0.00 60/60 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::TimeRep const&) [557] 0.00 0.00 36/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 12/5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] 0.00 0.00 6/23 ProtoMol::Report::MyStreamer::operator<<(short) [613] 0.00 0.00 6/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] ----------------------------------------------- 0.00 0.00 3000/3000 ProtoMol::TimeForce::~TimeForce() [743] [393] 0.0 0.00 0.00 3000 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::TimeRep const&) [393] ----------------------------------------------- 0.00 0.00 2894/2894 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [394] 0.0 0.00 0.00 2894 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::find(std::basic_string, std::allocator > const&) [394] ----------------------------------------------- 0.00 0.00 2729/2729 ProtoMol::Value::operator unsigned int() const [354] [395] 0.0 0.00 0.00 2729 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::~Holder() [395] ----------------------------------------------- 0.00 0.00 2505/2505 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [396] 0.0 0.00 0.00 2505 std::_Rb_tree, std::pair, std::_Identity >, std::less >, std::allocator > >::insert_unique(std::pair const&) [396] ----------------------------------------------- 0.00 0.00 74/2440 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] 0.00 0.00 2366/2440 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [397] 0.0 0.00 0.00 2440 std::vector >::operator=(std::vector > const&) [397] ----------------------------------------------- 0.00 0.00 12/2439 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 196/2439 ProtoMol::Value::set(ProtoMol::Value) [593] 0.00 0.00 2231/2439 ProtoMol::Value::operator bool() const [359] [398] 0.0 0.00 0.00 2439 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clone() const [398] ----------------------------------------------- 0.00 0.00 2366/2366 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [399] 0.0 0.00 0.00 2366 ProtoMol::splitRangeArea(unsigned int, unsigned int, unsigned int, std::vector, std::allocator > >&, std::vector, std::allocator > >&) [399] 0.00 0.00 2366/3130 __gnu_cxx::__normal_iterator > > std::fill_n<__gnu_cxx::__normal_iterator > >, unsigned int, double>(__gnu_cxx::__normal_iterator > >, unsigned int, double const&) [387] ----------------------------------------------- 0.00 0.00 7/2172 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [122] 0.00 0.00 10/2172 ProtoMol::TopologyFactoryDetails::doPrint() const [77] 0.00 0.00 72/2172 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 85/2172 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 91/2172 ProtoMol::OutputFactoryDetails::doPrint() const [59] 0.00 0.00 164/2172 ProtoMol::Configuration::print() const [58] 0.00 0.00 642/2172 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 1101/2172 ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) [103] [400] 0.0 0.00 0.00 2172 ProtoMol::getBegin(std::basic_string, std::allocator > const&, unsigned int) [400] ----------------------------------------------- 0.00 0.00 36/2094 ProtoMol::PARReader::tryFormat() [226] 0.00 0.00 2058/2094 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] [401] 0.0 0.00 0.00 2094 ProtoMol::PARReader::isKeywordCharmm19(std::basic_string, std::allocator > const&) [401] 0.00 0.00 14650/70948 ProtoMol::equalStartNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [343] ----------------------------------------------- 0.00 0.00 1/2005 main [16] 0.00 0.00 1002/2005 ProtoMol::StandardIntegrator::doHalfKick() [40] 0.00 0.00 1002/2005 ProtoMol::ForceGroup::getForces() const [26] [402] 0.0 0.00 0.00 2005 ProtoMol::Parallel::isolateNode() [402] ----------------------------------------------- 0.00 0.00 1807/1807 ProtoMol::Value::operator unsigned int() const [354] [403] 0.0 0.00 0.00 1807 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::read(std::basic_istream >&) [403] ----------------------------------------------- 0.00 0.00 5/1786 void std::partial_sort<__gnu_cxx::__normal_iterator > > >(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [7857] 0.00 0.00 1781/1786 void std::__introsort_loop<__gnu_cxx::__normal_iterator > >, int>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, int) [806] [404] 0.0 0.00 0.00 1786 void std::__adjust_heap<__gnu_cxx::__normal_iterator > >, int, int>(__gnu_cxx::__normal_iterator > >, int, int, int) [404] 0.00 0.00 7515/10020 void std::fill(double*, double*, double const&) [360] 0.00 0.00 2505/9362 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, int const&) [362] ----------------------------------------------- 0.00 0.00 1713/1713 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [405] 0.0 0.00 0.00 1713 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::find(std::basic_string, std::allocator > const&) [405] ----------------------------------------------- 0.00 0.00 1/1664 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 0.00 0.00 1/1664 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 1/1664 ProtoMol::ConfigurationReader::open(char const*) [1214] 0.00 0.00 1/1664 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 2/1664 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1041] 0.00 0.00 2/1664 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1043] 0.00 0.00 2/1664 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1037] 0.00 0.00 2/1664 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1039] 0.00 0.00 2/1664 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1035] 0.00 0.00 2/1664 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1030] 0.00 0.00 2/1664 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 2/1664 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1026] 0.00 0.00 2/1664 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 2/1664 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1024] 0.00 0.00 2/1664 ProtoMol::TopologyFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [114] 0.00 0.00 4/1664 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 4/1664 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 12/1664 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 42/1664 ProtoMol::buildCellLists(ProtoMol::Topology const*, ProtoMol::Vector3DBlock const*) [1183] 0.00 0.00 395/1664 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 410/1664 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 771/1664 ProtoMol::Value::set(ProtoMol::Value) [593] [406] 0.0 0.00 0.00 1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] ----------------------------------------------- 0.00 0.00 1/1603 _fini [18] 0.00 0.00 501/1603 ProtoMol::OutputCache::pressure() const [420] 0.00 0.00 1101/1603 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [407] 0.0 0.00 0.00 1603 ProtoMol::atomTypeToSymbolName(std::basic_string, std::allocator > const&) [407] 0.00 0.00 9974/9976 ProtoMol::equalBeginNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [361] ----------------------------------------------- 0.00 0.00 51/1410 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Value const&) [6037] 0.00 0.00 97/1410 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 330/1410 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 932/1410 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&, ProtoMol::Text const&) [6041] [408] 0.0 0.00 0.00 1410 ProtoMol::Value::swap(ProtoMol::Value&) [408] ----------------------------------------------- 0.00 0.00 2/1354 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 108/1354 ProtoMol::Value::set(ProtoMol::Value) [593] 0.00 0.00 1244/1354 ProtoMol::Value::operator bool() const [359] [409] 0.0 0.00 0.00 1354 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [409] ----------------------------------------------- 0.00 0.00 1/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [1561] 0.00 0.00 1/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1546] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [931] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [933] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [940] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [937] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [935] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [943] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [942] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [939] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [930] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [932] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [934] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [941] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [938] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [936] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [944] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [945] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [946] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [950] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [954] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [956] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [961] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [962] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [963] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [977] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [967] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [968] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [969] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [970] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [971] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [972] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [973] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [974] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [975] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [982] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [983] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [984] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [985] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [986] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [987] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [988] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [989] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [990] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [978] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [993] 0.00 0.00 2/1354 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1044] 0.00 0.00 2/1354 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 2/1354 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1010] 0.00 0.00 2/1354 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1011] 0.00 0.00 2/1354 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1012] 0.00 0.00 2/1354 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1017] 0.00 0.00 2/1354 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1018] 0.00 0.00 2/1354 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1015] 0.00 0.00 2/1354 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1020] 0.00 0.00 2/1354 ProtoMol::registerForceExemplarsOther(ProtoMol::VacuumBoundaryConditions const*) [4575] 0.00 0.00 2/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [6365] 0.00 0.00 2/1354 virtual thunk to ProtoMol::MagneticDipoleMirrorSystemForce::getParameters(std::vector >&) const [9821] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1087] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1091] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1093] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1097] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1095] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1085] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1081] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1089] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1092] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1094] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1098] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1096] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1102] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1103] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1101] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1086] 0.00 0.00 2/1354 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1090] 0.00 0.00 2/1354 ProtoMol::registerIntegratorExemplars() [123] 0.00 0.00 2/1354 ProtoMol::HessianInt::getParameterSize() const [6113] 0.00 0.00 2/1354 ProtoMol::NormModeMin::NormModeMin(double, double, ProtoMol::ForceGroup*) [2095] 0.00 0.00 2/1354 ProtoMol::NormModeMin::getParameters(std::vector >&) const [916] 0.00 0.00 2/1354 global constructors keyed to _ZN8ProtoMol17HapticSystemForce7keywordE [1825] 0.00 0.00 2/1354 __tcf_0 [11415] 0.00 0.00 2/1354 ProtoMol::ExternalMagneticFieldExtendedForce::getParameters(std::vector >&) const [1106] 0.00 0.00 2/1354 ProtoMol::FrictionExtendedForce::getParameters(std::vector >&) const [852] 0.00 0.00 2/1354 __tcf_1 [11551] 0.00 0.00 2/1354 ProtoMol::GravitationForce::getParameters(std::vector >&) const [747] 0.00 0.00 3/1354 ProtoMol::OutputDihedrals::getParameters(std::vector >&) const [841] 0.00 0.00 3/1354 ProtoMol::OutputFinalXYZBinPos::getParameters(std::vector >&) const [850] 0.00 0.00 3/1354 ProtoMol::OutputFinalXYZBinPos::getIdNoAlias() const [6850] 0.00 0.00 3/1354 __tcf_1 [11507] 0.00 0.00 3/1354 ProtoMol::OutputFinalXYZPos::getParameters(std::vector >&) const [845] 0.00 0.00 3/1354 ProtoMol::OutputFinalXYZPos::getIdNoAlias() const [6272] 0.00 0.00 3/1354 ProtoMol::OutputFinalPDBPos::getParameters(std::vector >&) const [844] 0.00 0.00 3/1354 ProtoMol::OutputFinalPDBPos::getIdNoAlias() const [6269] 0.00 0.00 3/1354 __tcf_1 [11510] 0.00 0.00 3/1354 ProtoMol::OutputPaulTrap::~OutputPaulTrap() [1182] 0.00 0.00 3/1354 ProtoMol::OutputPDBFramePos::~OutputPDBFramePos() [1209] 0.00 0.00 3/1354 ProtoMol::CubicCellManager::getParameters(std::vector >&) const [673] 0.00 0.00 3/1354 ProtoMol::PeriodicBoundaryConditions::getDefaults(ProtoMol::Vector3DBlock const&) const [1628] 0.00 0.00 4/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [948] 0.00 0.00 4/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [951] 0.00 0.00 4/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [957] 0.00 0.00 4/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [958] 0.00 0.00 4/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [959] 0.00 0.00 4/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [960] 0.00 0.00 4/1354 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1041] 0.00 0.00 4/1354 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1043] 0.00 0.00 4/1354 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1037] 0.00 0.00 4/1354 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1039] 0.00 0.00 4/1354 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1035] 0.00 0.00 4/1354 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1008] 0.00 0.00 4/1354 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1009] 0.00 0.00 4/1354 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1016] 0.00 0.00 4/1354 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1013] 0.00 0.00 4/1354 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1014] 0.00 0.00 4/1354 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1019] 0.00 0.00 4/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::getParameters(std::vector >&) const [6478] 0.00 0.00 4/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [6370] 0.00 0.00 4/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [6474] 0.00 0.00 4/1354 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::getParameters(std::vector >&) const [6487] 0.00 0.00 4/1354 ProtoMol::BBKIntegrator::getParameters(std::vector >&) const [917] 0.00 0.00 4/1354 ProtoMol::BSplineMOLLYIntegrator::getParameters(std::vector >&) const [1002] 0.00 0.00 4/1354 ProtoMol::CGMinimizer::getParameters(std::vector >&) const [914] 0.00 0.00 4/1354 ProtoMol::HessianInt::getParameters(std::vector >&) const [913] 0.00 0.00 4/1354 ProtoMol::LangevinImpulseIntegrator::getParameters(std::vector >&) const [1021] 0.00 0.00 4/1354 ProtoMol::NormModeInt::getParameters(std::vector >&) const [915] 0.00 0.00 4/1354 ProtoMol::NoseNVTLeapfrogIntegrator::getParameters(std::vector >&) const [1022] 0.00 0.00 4/1354 ProtoMol::ShadowHMCIntegrator::getParameters(std::vector >&) const [927] 0.00 0.00 6/1354 ProtoMol::HarmDihedralSystemForce::getParameters(std::vector >&) const [1005] 0.00 0.00 6/1354 ProtoMol::MagneticDipoleMirrorSystemForce::getParameters(std::vector >&) const [1105] 0.00 0.00 6/1354 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [748] 0.00 0.00 6/1354 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [749] 0.00 0.00 6/1354 ProtoMol::Topology::getParameters(std::vector >&) const [860] 0.00 0.00 6/1354 ProtoMol::OutputPDBFramePos::getParameters(std::vector >&) const [847] 0.00 0.00 6/1354 ProtoMol::OutputXYZTrajectoryForce::getParameters(std::vector >&) const [798] 0.00 0.00 6/1354 ProtoMol::OutputXYZTrajectoryVel::getParameters(std::vector >&) const [795] 0.00 0.00 6/1354 ProtoMol::OutputXYZBinTrajectoryVel::getParameters(std::vector >&) const [855] 0.00 0.00 6/1354 ProtoMol::DMDLeapfrogIntegrator::getParameters(std::vector >&) const [999] 0.00 0.00 6/1354 ProtoMol::DihedralHMCIntegrator::getParameters(std::vector >&) const [1000] 0.00 0.00 6/1354 ProtoMol::MCIntegrator::getParameters(std::vector >&) const [744] 0.00 0.00 6/1354 ProtoMol::NPTVerletIntegrator::getParameters(std::vector >&) const [925] 0.00 0.00 6/1354 ProtoMol::HapticSystemForce::getParameters(std::vector >&) const [843] 0.00 0.00 9/1354 ProtoMol::OutputDCDTrajectory::getParameters(std::vector >&) const [849] 0.00 0.00 9/1354 ProtoMol::OutputXYZTrajectoryPos::getParameters(std::vector >&) const [853] 0.00 0.00 9/1354 ProtoMol::OutputXYZBinTrajectoryPos::getParameters(std::vector >&) const [854] 0.00 0.00 10/1354 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 0.00 0.00 10/1354 global constructors keyed to _ZN8ProtoMol12OutputScreen7keywordE [1789] 0.00 0.00 12/1354 ProtoMol::OutputBSDL::getParameters(std::vector >&) const [837] 0.00 0.00 12/1354 ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const [639] 0.00 0.00 16/1354 ProtoMol::Topology::getParameters(std::vector >&) const [700] 0.00 0.00 16/1354 ProtoMol::MTSIntegrator::getParameters(std::vector >&) const [647] 0.00 0.00 16/1354 ProtoMol::MagneticDipoleForce::getParameters(std::vector >&) const [793] 0.00 0.00 16/1354 ProtoMol::PeriodicBoundaryConditions::getParameters(std::vector >&) const [697] 0.00 0.00 18/1354 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [72] 0.00 0.00 26/1354 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] 0.00 0.00 27/1354 ProtoMol::OutputFinalXYZBinPos::doFinalize(int) [1235] 0.00 0.00 30/1354 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 34/1354 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 50/1354 __tcf_0 [11446] 0.00 0.00 60/1354 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 81/1354 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] 0.00 0.00 102/1354 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 104/1354 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 122/1354 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 158/1354 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] [410] 0.0 0.00 0.00 1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 6668/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 3960/14227 ProtoMol::Value::operator unsigned int() const [354] ----------------------------------------------- 0.00 0.00 2/1310 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1044] 0.00 0.00 2/1310 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1041] 0.00 0.00 2/1310 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1043] 0.00 0.00 2/1310 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1037] 0.00 0.00 2/1310 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1039] 0.00 0.00 2/1310 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1035] 0.00 0.00 2/1310 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1030] 0.00 0.00 2/1310 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 2/1310 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1026] 0.00 0.00 2/1310 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 2/1310 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1024] 0.00 0.00 2/1310 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1046] 0.00 0.00 2/1310 ProtoMol::Value::Value(std::basic_string, std::allocator > const&) [5711] 0.00 0.00 4/1310 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] 0.00 0.00 8/1310 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 42/1310 ProtoMol::buildCellLists(ProtoMol::Topology const*, ProtoMol::Vector3DBlock const*) [1183] 0.00 0.00 410/1310 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&, ProtoMol::Value::Undefined const*) [711] 0.00 0.00 820/1310 ProtoMol::Value::getDefinitionTypeString() const [48] [411] 0.0 0.00 0.00 1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] ----------------------------------------------- 0.00 0.00 1310/1310 __tcf_2 [548] [412] 0.0 0.00 0.00 1310 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) [412] ----------------------------------------------- 0.00 0.00 1/1178 ProtoMol::OutputFactoryDetails::OutputFactoryDetails(ProtoMol::OutputFactoryDetails const&) [3485] 0.00 0.00 1/1178 ProtoMol::OutputFactoryDetails::OutputFactoryDetails(ProtoMol::OutputFactoryDetails const&) [224] 0.00 0.00 1/1178 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 0.00 0.00 1/1178 ProtoMol::Configuration::print() const [58] 0.00 0.00 1/1178 ProtoMol::Makeable::checkParameters(std::vector > const&) const [1115] 0.00 0.00 2/1178 ProtoMol::DihedralHMCIntegrator::metropolisTest(double, double, double, double&) [3546] 0.00 0.00 3/1178 ProtoMol::OutputPDBFramePos::~OutputPDBFramePos() [1209] 0.00 0.00 9/1178 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 12/1178 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 27/1178 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [65] 0.00 0.00 27/1178 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 27/1178 ProtoMol::OutputFinalXYZBinPos::doFinalize(int) [1235] 0.00 0.00 27/1178 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 28/1178 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 92/1178 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 196/1178 ProtoMol::Value::set(ProtoMol::Value) [593] 0.00 0.00 723/1178 ProtoMol::Value::operator bool() const [359] [413] 0.0 0.00 0.00 1178 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [413] ----------------------------------------------- 0.00 0.00 1/1127 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, int> >, std::pair, std::allocator > const, int> const&) [604] 0.00 0.00 25/1127 ProtoMol::OutputCache::kineticEnergy() const [6154] 0.00 0.00 1101/1127 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [414] 0.0 0.00 0.00 1127 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::insert_unique(std::pair, std::allocator > const, int> const&) [414] ----------------------------------------------- 0.00 0.00 79/1106 std::vector, std::allocator > >::operator=(std::vector, std::allocator > > const&) [512] 0.00 0.00 1027/1106 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [345] [415] 0.0 0.00 0.00 1106 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) [415] ----------------------------------------------- 0.00 0.00 1101/1101 ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) [103] [416] 0.0 0.00 0.00 1101 ProtoMol::PDB::Atom::Atom(std::basic_string, std::allocator >, int, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, int, std::basic_string, std::allocator >, double, double, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, int) [416] ----------------------------------------------- 0.00 0.00 1/1069 main [16] 0.00 0.00 35/1069 ProtoMol::PARReader::tryFormat() [226] 0.00 0.00 1033/1069 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] [417] 0.0 0.00 0.00 1069 ProtoMol::PARReader::isKeywordCharmm28(std::basic_string, std::allocator > const&) [417] 0.00 0.00 12782/70948 ProtoMol::equalStartNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [343] 0.00 0.00 1/3 ProtoMol::Reader::Reader(std::_Ios_Openmode, std::basic_string, std::allocator > const&) [833] ----------------------------------------------- 0.00 0.00 1/1058 ProtoMol::Integrator::adoptPostForceModifier(ProtoMol::Modifier*) [214] 0.00 0.00 1/1058 ProtoMol::Integrator::adoptMediForceModifier(ProtoMol::Modifier*) [215] 0.00 0.00 5/1058 ProtoMol::Value::debug() const [770] 0.00 0.00 6/1058 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 6/1058 ProtoMol::TimeForce::~TimeForce() [743] 0.00 0.00 38/1058 main [16] 0.00 0.00 500/1058 ProtoMol::Integrator::mediForceModify() [39] 0.00 0.00 501/1058 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] [418] 0.0 0.00 0.00 1058 ProtoMol::Report::recoverable(ProtoMol::Report::MyStreamer&) [418] ----------------------------------------------- 0.00 0.00 1/1011 main [16] 0.00 0.00 1/1011 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) [834] 0.00 0.00 1/1011 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 2/1011 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [122] 0.00 0.00 2/1011 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 2/1011 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 501/1011 ProtoMol::OutputCache::molecularPressure() const [450] 0.00 0.00 501/1011 ProtoMol::ForceGroup::getForces() const [26] [419] 0.0 0.00 0.00 1011 ProtoMol::SemiGenericTopology::getBoundingbox(ProtoMol::Vector3DBlock const&, ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [419] 0.00 0.00 5/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 1/1 ProtoMol::PeriodicBoundaryConditions::getDefaults(ProtoMol::Vector3DBlock const&) const [1628] ----------------------------------------------- 0.00 0.00 1002/1002 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] [420] 0.0 0.00 0.00 1002 ProtoMol::OutputCache::pressure() const [420] 0.00 0.00 501/501 ProtoMol::computePressure(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::ScalarStructure const*) [447] 0.00 0.00 501/1603 ProtoMol::atomTypeToSymbolName(std::basic_string, std::allocator > const&) [407] ----------------------------------------------- 0.00 0.00 1/979 ProtoMol::Value::Value(bool, ProtoMol::Value::Undefined const*) [5696] 0.00 0.00 978/979 ProtoMol::Value::operator unsigned int() const [354] [421] 0.0 0.00 0.00 979 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::getConstraintType() const [421] ----------------------------------------------- 32 std::map, std::allocator >, ProtoMol::ForceFactoryDetails::ForceType, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::operator[](std::basic_string, std::allocator > const&) [422] 0.00 0.00 6/977 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 971/977 ProtoMol::ForceFactoryDetails::updateCache() const [44] [422] 0.0 0.00 0.00 977+32 std::map, std::allocator >, ProtoMol::ForceFactoryDetails::ForceType, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::operator[](std::basic_string, std::allocator > const&) [422] 0.00 0.00 1040/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] 0.00 0.00 977/977 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::lower_bound(std::basic_string, std::allocator > const&) [423] 0.00 0.00 124/534 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator > >, std::pair, std::allocator >, std::basic_string, std::allocator > >, std::_Identity, std::allocator >, std::basic_string, std::allocator > > >, std::less, std::allocator >, std::basic_string, std::allocator > > >, std::allocator, std::allocator >, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator >, std::basic_string, std::allocator > > >*) [436] 0.00 0.00 62/97 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [532] 0.00 0.00 31/31 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> const&) [592] 0.00 0.00 31/62 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> const&) [556] 32 std::map, std::allocator >, ProtoMol::ForceFactoryDetails::ForceType, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::operator[](std::basic_string, std::allocator > const&) [422] ----------------------------------------------- 0.00 0.00 977/977 std::map, std::allocator >, ProtoMol::ForceFactoryDetails::ForceType, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::operator[](std::basic_string, std::allocator > const&) [422] [423] 0.0 0.00 0.00 977 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::lower_bound(std::basic_string, std::allocator > const&) [423] 0.00 0.00 4450/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 1/932 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1547] 0.00 0.00 1/932 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [1561] 0.00 0.00 1/932 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1546] 0.00 0.00 1/932 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [1613] 0.00 0.00 1/932 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1591] 0.00 0.00 1/932 ProtoMol::PaulTrapExtendedForce::initialize(ProtoMol::GenericTopology const*) [1244] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [929] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [931] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [933] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [940] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [937] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [935] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [943] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [942] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [939] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [930] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [932] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [934] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [941] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [938] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [936] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [944] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [945] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [946] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [950] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [949] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [952] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [955] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [954] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [953] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [977] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [967] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [966] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [965] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [992] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [982] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [981] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [980] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [979] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [993] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [995] 0.00 0.00 2/932 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [997] 0.00 0.00 2/932 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 2/932 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1030] 0.00 0.00 2/932 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 2/932 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1026] 0.00 0.00 2/932 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 2/932 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1024] 0.00 0.00 2/932 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1046] 0.00 0.00 2/932 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1048] 0.00 0.00 2/932 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1050] 0.00 0.00 2/932 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1052] 0.00 0.00 2/932 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1058] 0.00 0.00 2/932 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1060] 0.00 0.00 2/932 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1066] 0.00 0.00 2/932 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1068] 0.00 0.00 2/932 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1074] 0.00 0.00 2/932 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1007] 0.00 0.00 2/932 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1008] 0.00 0.00 2/932 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1009] 0.00 0.00 2/932 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1010] 0.00 0.00 2/932 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1011] 0.00 0.00 2/932 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1012] 0.00 0.00 2/932 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1017] 0.00 0.00 2/932 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1018] 0.00 0.00 2/932 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1015] 0.00 0.00 2/932 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1016] 0.00 0.00 2/932 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1013] 0.00 0.00 2/932 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1014] 0.00 0.00 2/932 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1019] 0.00 0.00 2/932 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1020] 0.00 0.00 2/932 ProtoMol::BSplineMOLLYIntegrator::getParameters(std::vector >&) const [1002] 0.00 0.00 2/932 ProtoMol::ExternalMagneticFieldExtendedForce::getParameters(std::vector >&) const [1106] 0.00 0.00 3/932 ProtoMol::Topology::getParameters(std::vector >&) const [860] 0.00 0.00 4/932 ProtoMol::HarmDihedralSystemForce::getParameters(std::vector >&) const [1005] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [948] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [951] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [956] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [957] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [958] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [959] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [964] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [968] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [969] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [970] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [971] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [976] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [983] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [984] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [985] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [986] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [991] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [978] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [994] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [996] 0.00 0.00 4/932 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [998] 0.00 0.00 4/932 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1056] 0.00 0.00 4/932 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1064] 0.00 0.00 4/932 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1072] 0.00 0.00 4/932 ProtoMol::ElectricFieldSystemForce::getParameters(std::vector >&) const [1006] 0.00 0.00 4/932 ProtoMol::NoseNVTLeapfrogIntegrator::getParameters(std::vector >&) const [1022] 0.00 0.00 6/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [960] 0.00 0.00 6/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [961] 0.00 0.00 6/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [962] 0.00 0.00 6/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [963] 0.00 0.00 6/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [972] 0.00 0.00 6/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [973] 0.00 0.00 6/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [974] 0.00 0.00 6/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [975] 0.00 0.00 6/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [987] 0.00 0.00 6/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [988] 0.00 0.00 6/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [989] 0.00 0.00 6/932 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [990] 0.00 0.00 8/932 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::getParameters(std::vector >&) const [6478] 0.00 0.00 8/932 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [6474] 0.00 0.00 8/932 ProtoMol::Topology::getParameters(std::vector >&) const [700] 0.00 0.00 11/932 ProtoMol::CubicCellManager::getParameters(std::vector >&) const [673] 0.00 0.00 12/932 ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const [639] 0.00 0.00 30/932 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 36/932 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 106/932 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 108/932 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 126/932 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 156/932 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] [424] 0.0 0.00 0.00 932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 932/10698 ProtoMol::Value::operator bool() const [359] ----------------------------------------------- 0.00 0.00 372/893 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] 0.00 0.00 521/893 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Dihedral const&) [677] [425] 0.0 0.00 0.00 893 ProtoMol::PAR::Dihedral::Dihedral(ProtoMol::PAR::Dihedral const&) [425] ----------------------------------------------- 0.00 0.00 1/862 ProtoMol::Value::Value(bool, ProtoMol::Value::Undefined const*) [5696] 0.00 0.00 861/862 ProtoMol::Value::operator unsigned int() const [354] [426] 0.0 0.00 0.00 862 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [426] ----------------------------------------------- 0.00 0.00 1/861 ProtoMol::Value::Value(bool, ProtoMol::Value::Undefined const*) [5696] 0.00 0.00 860/861 ProtoMol::Value::operator unsigned int() const [354] [427] 0.0 0.00 0.00 861 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::~Holder() [427] ----------------------------------------------- 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [253] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [255] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [258] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [251] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [249] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [247] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [256] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [252] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [254] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [257] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [250] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [248] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [246] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [259] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [263] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [165] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [164] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [166] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [169] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [168] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [167] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [189] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [180] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [179] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [178] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [202] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [193] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [192] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [191] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [190] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [96] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [262] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [95] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [261] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [94] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [177] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [188] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [201] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [176] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [187] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [200] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [175] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [186] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [199] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [174] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [185] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [198] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [173] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [184] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [197] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [172] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [183] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [196] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [171] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [182] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [195] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [170] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [181] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [194] 0.00 0.00 2/800 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [260] 0.00 0.00 2/800 ProtoMol::LookUpTableBase, 6u, double>::LookUpTableBase(double, double, int, ProtoMol::CoulombMultiGridDirectTableForceBase::LookUpValues const&, ProtoMol::CutoffSwitchingFunction const&, unsigned int) [121] 0.00 0.00 2/800 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1040] 0.00 0.00 2/800 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1042] 0.00 0.00 2/800 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1036] 0.00 0.00 2/800 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1038] 0.00 0.00 2/800 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1034] 0.00 0.00 2/800 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::uncache() [5270] 0.00 0.00 2/800 ProtoMol::NonbondedSimpleFullSystemForce >::getKeyword() const [7385] 0.00 0.00 2/800 ProtoMol::NonbondedSimpleFullSystemForce >::getParameterSize() const [7307] 0.00 0.00 2/800 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::getParameterSize() const [10074] 0.00 0.00 2/800 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::getParameterSize() const [10072] 0.00 0.00 2/800 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [266] 0.00 0.00 2/800 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [267] 0.00 0.00 2/800 ProtoMol::OneAtomPairTwo::getId() [241] 0.00 0.00 2/800 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [209] 0.00 0.00 2/800 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [269] 0.00 0.00 2/800 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [210] 0.00 0.00 2/800 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [268] 0.00 0.00 2/800 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [211] 0.00 0.00 2/800 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [270] 0.00 0.00 2/800 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [274] 0.00 0.00 2/800 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [271] 0.00 0.00 2/800 ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [242] 0.00 0.00 4/800 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [800] 0.00 0.00 4/800 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1029] 0.00 0.00 4/800 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1031] 0.00 0.00 4/800 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1025] 0.00 0.00 4/800 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1027] 0.00 0.00 4/800 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1023] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo::getId() [126] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo::getId() [125] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo::getId() [127] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo::getId() [130] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo::getId() [129] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo::getId() [128] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo::getId() [150] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo::getId() [141] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo::getId() [140] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo::getId() [139] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo::getId() [163] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo::getId() [154] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo::getId() [153] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo::getId() [152] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo::getId() [151] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [93] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [92] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [91] 0.00 0.00 6/800 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1073] 0.00 0.00 6/800 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1071] 0.00 0.00 6/800 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1069] 0.00 0.00 6/800 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1067] 0.00 0.00 6/800 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1065] 0.00 0.00 6/800 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1063] 0.00 0.00 6/800 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1061] 0.00 0.00 6/800 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1059] 0.00 0.00 6/800 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1057] 0.00 0.00 6/800 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1055] 0.00 0.00 6/800 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1053] 0.00 0.00 6/800 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1051] 0.00 0.00 6/800 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1049] 0.00 0.00 6/800 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1047] 0.00 0.00 6/800 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1045] 0.00 0.00 6/800 ProtoMol::OneAtomPairTwo::getId() [216] 0.00 0.00 7/800 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [9516] 0.00 0.00 7/800 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [7259] 0.00 0.00 8/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [208] 0.00 0.00 8/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [105] 0.00 0.00 8/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [106] 0.00 0.00 8/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [108] 0.00 0.00 8/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [107] 0.00 0.00 8/800 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [90] 0.00 0.00 8/800 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [86] 0.00 0.00 8/800 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [85] 0.00 0.00 8/800 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [799] 0.00 0.00 8/800 ProtoMol::OneAtomPairTwo::getId() [115] 0.00 0.00 8/800 ProtoMol::OneAtomPairTwo::getId() [112] 0.00 0.00 8/800 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [120] 0.00 0.00 8/800 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [119] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [138] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [149] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [162] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [137] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [148] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [161] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [136] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [147] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [160] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [135] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [146] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [159] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [134] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [145] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [158] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [133] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [144] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [157] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [132] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [143] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [156] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [131] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [142] 0.00 0.00 12/800 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [155] [428] 0.0 0.00 0.00 800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 38/760 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 89/760 ProtoMol::Value::set(ProtoMol::Value) [593] 0.00 0.00 633/760 ProtoMol::Value::operator bool() const [359] [429] 0.0 0.00 0.00 760 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::clone() const [429] ----------------------------------------------- 0.00 0.00 1/736 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [5687] 0.00 0.00 6/736 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 66/736 ProtoMol::Value::set(ProtoMol::Value) [593] 0.00 0.00 663/736 ProtoMol::Value::operator bool() const [359] [430] 0.0 0.00 0.00 736 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [430] 0.00 0.00 1/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] 0.00 0.00 1/2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(unsigned int) [896] ----------------------------------------------- 0.00 0.00 687/687 void std::__introsort_loop<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int>(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int) [655] [431] 0.0 0.00 0.00 687 void std::partial_sort<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > > >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >) [431] 0.00 0.00 2/4 void std::__introsort_loop<__gnu_cxx::__normal_iterator > >, int>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, int) [806] ----------------------------------------------- 0.00 0.00 12/633 ProtoMol::Configuration::registerAliases(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [581] 0.00 0.00 14/633 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 34/633 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [72] 0.00 0.00 56/633 ProtoMol::Configuration::setText(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [561] 0.00 0.00 162/633 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] 0.00 0.00 355/633 ProtoMol::ForceFactoryDetails::updateCache() const [44] [432] 0.0 0.00 0.00 633 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >*) [432] 0.00 0.00 2064/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 6/612 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 149/612 ProtoMol::ForceFactoryDetails::splitForceStringSorted(std::basic_string, std::allocator > const&) const [52] 0.00 0.00 149/612 ProtoMol::ForceFactoryDetails::updateCache() const [44] 0.00 0.00 308/612 ProtoMol::ForceFactoryDetails::splitForceString(std::basic_string, std::allocator > const&) const [51] [433] 0.0 0.00 0.00 612 ProtoMol::splitString(std::basic_string, std::allocator > const&) [433] 0.00 0.00 1588/6189 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_insert_aux(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [367] ----------------------------------------------- 0.00 0.00 6/571 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 133/571 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 149/571 ProtoMol::ForceFactoryDetails::updateCache() const [44] 0.00 0.00 283/571 ProtoMol::ForceFactoryDetails::splitForceStringSorted(std::basic_string, std::allocator > const&) const [52] [434] 0.0 0.00 0.00 571 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_fill_insert(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > const&) [434] 0.00 0.00 438/438 void std::__insertion_sort<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, bool (*)(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&)>(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, bool (*)(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&)) [460] 0.00 0.00 117/117 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator > >, std::pair, std::allocator >, std::basic_string, std::allocator > >, std::_Identity, std::allocator >, std::basic_string, std::allocator > > >, std::less, std::allocator >, std::basic_string, std::allocator > > >, std::allocator, std::allocator >, std::basic_string, std::allocator > > > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator >, std::basic_string, std::allocator > > const&) [522] ----------------------------------------------- 0.00 0.00 4/550 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 22/550 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [72] 0.00 0.00 524/550 ProtoMol::ForceFactoryDetails::updateCache() const [44] [435] 0.0 0.00 0.00 550 void std::fill<__gnu_cxx::__normal_iterator > >, ProtoMol::Value>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, ProtoMol::Value const&) [435] ----------------------------------------------- 281 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator > >, std::pair, std::allocator >, std::basic_string, std::allocator > >, std::_Identity, std::allocator >, std::basic_string, std::allocator > > >, std::less, std::allocator >, std::basic_string, std::allocator > > >, std::allocator, std::allocator >, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator >, std::basic_string, std::allocator > > >*) [436] 0.00 0.00 8/534 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [72] 0.00 0.00 42/534 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 62/534 std::vector, std::allocator >, std::allocator, std::allocator > > >::erase(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >) [1706] 0.00 0.00 124/534 std::map, std::allocator >, ProtoMol::ForceFactoryDetails::ForceType, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::operator[](std::basic_string, std::allocator > const&) [422] 0.00 0.00 298/534 ProtoMol::ForceFactoryDetails::doPrint() const [43] [436] 0.0 0.00 0.00 534+281 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator > >, std::pair, std::allocator >, std::basic_string, std::allocator > >, std::_Identity, std::allocator >, std::basic_string, std::allocator > > >, std::less, std::allocator >, std::basic_string, std::allocator > > >, std::allocator, std::allocator >, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator >, std::basic_string, std::allocator > > >*) [436] 0.00 0.00 2842/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] 281 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator > >, std::pair, std::allocator >, std::basic_string, std::allocator > >, std::_Identity, std::allocator >, std::basic_string, std::allocator > > >, std::less, std::allocator >, std::basic_string, std::allocator > > >, std::allocator, std::allocator >, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator >, std::basic_string, std::allocator > > >*) [436] ----------------------------------------------- 0.00 0.00 170/531 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator >, std::_Identity, std::allocator > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > > >::_M_erase(std::_Rb_tree_node, std::allocator > >*) [516] 0.00 0.00 361/531 void std::__insertion_sort<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, bool (*)(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&)>(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, bool (*)(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&)) [460] [437] 0.0 0.00 0.00 531 ProtoMol::ltstrNocaseOp(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [437] 0.00 0.00 1062/247429 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [342] ----------------------------------------------- 0.00 0.00 2/515 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 2/515 virtual thunk to ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [9727] 0.00 0.00 2/515 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 2/515 virtual thunk to ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [9725] 0.00 0.00 2/515 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 2/515 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [9757] 0.00 0.00 2/515 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1046] 0.00 0.00 2/515 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1054] 0.00 0.00 2/515 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1056] 0.00 0.00 2/515 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1062] 0.00 0.00 2/515 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1064] 0.00 0.00 2/515 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1070] 0.00 0.00 2/515 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1072] 0.00 0.00 2/515 __gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > >, unsigned int, ProtoMol::MultiGrid::Int3D>(__gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > >, unsigned int, ProtoMol::MultiGrid::Int3D const&, __false_type) [7909] 0.00 0.00 2/515 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 4/515 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1048] 0.00 0.00 4/515 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1050] 0.00 0.00 4/515 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1052] 0.00 0.00 4/515 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1058] 0.00 0.00 4/515 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1060] 0.00 0.00 4/515 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1066] 0.00 0.00 4/515 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1068] 0.00 0.00 4/515 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1074] 0.00 0.00 8/515 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 82/515 ProtoMol::OneAtomPairFull::doOneAtomPair(int, int) [2457] 0.00 0.00 121/515 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&, ProtoMol::Value::Undefined const*) [711] 0.00 0.00 242/515 ProtoMol::Value::getDefinitionTypeString() const [48] [438] 0.0 0.00 0.00 515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] ----------------------------------------------- 0.00 0.00 1/508 ProtoMol::Value::Value(bool, ProtoMol::Value::Undefined const*) [5696] 0.00 0.00 507/508 ProtoMol::Value::operator unsigned int() const [354] [439] 0.0 0.00 0.00 508 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [439] ----------------------------------------------- 0.00 0.00 1/506 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] 0.00 0.00 2/506 main [16] 0.00 0.00 2/506 ProtoMol::ExclusionTable::~ExclusionTable() [812] 0.00 0.00 501/506 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] [440] 0.0 0.00 0.00 506 ProtoMol::Report::MyStreamer::operator<<(unsigned long) [440] ----------------------------------------------- 0.00 0.00 1/506 ProtoMol::NonbondedSimpleFullSystemForce >::doMake(std::basic_string, std::allocator >&, std::vector >) const [1637] 0.00 0.00 1/506 ProtoMol::NonbondedSimpleFullSystemForce >::doMake(std::basic_string, std::allocator >&, std::vector >) const [1639] 0.00 0.00 2/506 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 2/506 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1030] 0.00 0.00 2/506 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 2/506 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1026] 0.00 0.00 2/506 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 2/506 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1024] 0.00 0.00 2/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [542] 0.00 0.00 2/506 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [5687] 0.00 0.00 4/506 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1046] 0.00 0.00 4/506 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1048] 0.00 0.00 4/506 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1050] 0.00 0.00 4/506 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1052] 0.00 0.00 4/506 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1056] 0.00 0.00 4/506 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1058] 0.00 0.00 4/506 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1060] 0.00 0.00 4/506 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1064] 0.00 0.00 4/506 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1066] 0.00 0.00 4/506 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1068] 0.00 0.00 4/506 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1072] 0.00 0.00 4/506 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1074] 0.00 0.00 4/506 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 4/506 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 82/506 ProtoMol::OneAtomPairFull::doOneAtomPair(int, int) [2457] 0.00 0.00 108/506 ProtoMol::Value::set(ProtoMol::Value) [593] 0.00 0.00 121/506 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 121/506 ProtoMol::Value::getDefinitionTypeString() const [48] [441] 0.0 0.00 0.00 506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] ----------------------------------------------- 0.00 0.00 1/502 _fini [18] 0.00 0.00 501/502 ProtoMol::STSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*) const [213] [442] 0.0 0.00 0.00 502 ProtoMol::ScalarStructure::ScalarStructure() [442] ----------------------------------------------- 0.00 0.00 2/502 main [16] 0.00 0.00 500/502 ProtoMol::Integrator::mediForceModify() [39] [443] 0.0 0.00 0.00 502 ProtoMol::Report::MyStreamer::operator<<(signed char) [443] ----------------------------------------------- 0.00 0.00 1/502 main [16] 0.00 0.00 501/502 ProtoMol::ForceGroup::getForces() const [26] [444] 0.0 0.00 0.00 502 ProtoMol::Parallel::resetNext(std::vector > const&) [444] ----------------------------------------------- 0.00 0.00 501/501 ProtoMol::StandardIntegrator::doKick() [30] [445] 0.0 0.00 0.00 501 ProtoMol::Integrator::preForceModify() [445] 0.00 0.00 1002/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 501/3515 ProtoMol::Report::allslavesserial(ProtoMol::Report::MyStreamer&) [384] 0.00 0.00 501/3505 ProtoMol::Report::MyStreamer::operator<<(unsigned short) [385] 0.00 0.00 501/5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] 0.00 0.00 501/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] ----------------------------------------------- 0.00 0.00 501/501 ProtoMol::StandardIntegrator::doKick() [30] [446] 0.0 0.00 0.00 501 ProtoMol::Integrator::postDriftOrNextModify() [446] 0.00 0.00 1002/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 501/3515 ProtoMol::Report::allslavesserial(ProtoMol::Report::MyStreamer&) [384] 0.00 0.00 501/3505 ProtoMol::Report::MyStreamer::operator<<(unsigned short) [385] 0.00 0.00 501/5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] 0.00 0.00 501/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] ----------------------------------------------- 0.00 0.00 501/501 ProtoMol::OutputCache::pressure() const [420] [447] 0.0 0.00 0.00 501 ProtoMol::computePressure(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::ScalarStructure const*) [447] ----------------------------------------------- 0.00 0.00 501/501 ProtoMol::StandardIntegrator::doHalfKick() [40] [448] 0.0 0.00 0.00 501 ProtoMol::ForceGroup::evaluateSystemForces(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) const [448] ----------------------------------------------- 0.00 0.00 1/501 ProtoMol::OutputCollection::OutputCollection() [220] 0.00 0.00 500/501 ProtoMol::OutputCollection::OutputCollection() [46] [449] 0.0 0.00 0.00 501 ProtoMol::OutputCache::temperature() const [449] ----------------------------------------------- 0.00 0.00 501/501 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] [450] 0.0 0.00 0.00 501 ProtoMol::OutputCache::molecularPressure() const [450] 0.00 0.00 501/1011 ProtoMol::SemiGenericTopology::getBoundingbox(ProtoMol::Vector3DBlock const&, ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [419] ----------------------------------------------- 0.00 0.00 501/501 ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [206] [451] 0.0 0.00 0.00 501 ProtoMol::OutputCache::brent(double, double, double, double, double&, int, bool) const [451] ----------------------------------------------- 0.00 0.00 500/500 main [16] [452] 0.0 0.00 0.00 500 ProtoMol::Integrator::postForceModify() [452] 0.00 0.00 1000/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 500/3515 ProtoMol::Report::allslavesserial(ProtoMol::Report::MyStreamer&) [384] 0.00 0.00 500/3505 ProtoMol::Report::MyStreamer::operator<<(unsigned short) [385] 0.00 0.00 500/5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] 0.00 0.00 500/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] ----------------------------------------------- 0.00 0.00 500/500 global constructors keyed to _ZN8ProtoMol18LeapfrogIntegrator7keywordE [33] [453] 0.0 0.00 0.00 500 ProtoMol::Integrator::preDriftOrNextModify() [453] 0.00 0.00 1000/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 500/3515 ProtoMol::Report::allslavesserial(ProtoMol::Report::MyStreamer&) [384] 0.00 0.00 500/3505 ProtoMol::Report::MyStreamer::operator<<(unsigned short) [385] 0.00 0.00 500/5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] 0.00 0.00 500/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] ----------------------------------------------- 0.00 0.00 500/500 main [16] [454] 0.0 0.00 0.00 500 ProtoMol::OutputCollection::~OutputCollection() [454] ----------------------------------------------- 0.00 0.00 469/469 std::basic_string, std::allocator >::basic_string(char*, char*, std::allocator const&) [456] [455] 0.0 0.00 0.00 469 char* std::basic_string, std::allocator >::_S_construct(char*, char*, std::allocator const&, std::forward_iterator_tag) [455] ----------------------------------------------- 0.00 0.00 1/469 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [560] 0.00 0.00 6/469 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [742] 0.00 0.00 13/469 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [657] 0.00 0.00 15/469 std::basic_string, std::allocator > ProtoMol::toString(unsigned int) [646] 0.00 0.00 27/469 std::basic_string, std::allocator > ProtoMol::toString(int) [601] 0.00 0.00 31/469 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(std::basic_string, std::allocator >&) const [591] 0.00 0.00 58/469 ProtoMol::ConfigurationReader::read(ProtoMol::Configuration&) [67] 0.00 0.00 69/469 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [542] 0.00 0.00 249/469 ProtoMol::toString(double) [478] [456] 0.0 0.00 0.00 469 std::basic_string, std::allocator >::basic_string(char*, char*, std::allocator const&) [456] 0.00 0.00 469/469 char* std::basic_string, std::allocator >::_S_construct(char*, char*, std::allocator const&, std::forward_iterator_tag) [455] ----------------------------------------------- 0.00 0.00 468/468 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [457] 0.0 0.00 0.00 468 __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > > std::__unguarded_partition<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, std::pair >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, std::pair) [457] ----------------------------------------------- 0.00 0.00 84/460 ProtoMol::Configuration::set(std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [276] 0.00 0.00 162/460 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] 0.00 0.00 214/460 ProtoMol::Configuration::print() const [58] [458] 0.0 0.00 0.00 460 __tcf_1 [458] 0.00 0.00 3549/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 6/438 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 149/438 ProtoMol::ForceFactoryDetails::updateCache() const [44] 0.00 0.00 283/438 ProtoMol::ForceFactoryDetails::splitForceStringSorted(std::basic_string, std::allocator > const&) const [52] [459] 0.0 0.00 0.00 438 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator >, std::_Identity, std::allocator > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::basic_string, std::allocator > const&) [459] ----------------------------------------------- 0.00 0.00 438/438 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_fill_insert(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > const&) [434] [460] 0.0 0.00 0.00 438 void std::__insertion_sort<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, bool (*)(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&)>(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, bool (*)(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&)) [460] 0.00 0.00 361/531 ProtoMol::ltstrNocaseOp(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [437] ----------------------------------------------- 0.00 0.00 416/416 ProtoMol::Value::operator unsigned int() const [354] [461] 0.0 0.00 0.00 416 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::~Holder() [461] ----------------------------------------------- 0.00 0.00 410/410 ProtoMol::Value::getDefinitionTypeString() const [48] [462] 0.0 0.00 0.00 410 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(ProtoMol::Vector3D&) const [462] ----------------------------------------------- 0.00 0.00 1/407 ProtoMol::ConfigurationReader::open(char const*) [1214] 0.00 0.00 1/407 ProtoMol::Configuration::print() const [58] 0.00 0.00 2/407 ProtoMol::CGMinimizer::getIdNoAlias() const [6137] 0.00 0.00 2/407 ProtoMol::NormModeInt::getParameters(std::vector >&) const [915] 0.00 0.00 2/407 ProtoMol::NormModeMin::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [2093] 0.00 0.00 2/407 ProtoMol::NormModeMin::getParameters(std::vector >&) const [916] 0.00 0.00 2/407 std::pair* std::__uninitialized_fill_n_aux*, unsigned int, std::pair >(std::pair*, unsigned int, std::pair const&, __false_type) [7934] 0.00 0.00 4/407 ProtoMol::CGMinimizer::getParameters(std::vector >&) const [914] 0.00 0.00 11/407 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [65] 0.00 0.00 12/407 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 12/407 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 19/407 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 27/407 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] 0.00 0.00 52/407 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 107/407 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 151/407 ProtoMol::Value::getDefinitionTypeString() const [48] [463] 0.0 0.00 0.00 407 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [463] ----------------------------------------------- 0.00 0.00 1/406 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1401] 0.00 0.00 1/406 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1404] 0.00 0.00 1/406 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1395] 0.00 0.00 1/406 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1398] 0.00 0.00 1/406 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1392] 0.00 0.00 1/406 unsigned int* std::swap_ranges(unsigned int*, unsigned int*, unsigned int*) [7851] 0.00 0.00 122/406 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] 0.00 0.00 278/406 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [464] 0.0 0.00 0.00 406 ProtoMol::Grid::Grid() [464] 0.00 0.00 24/150 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [508] 0.00 0.00 6/6 ProtoMol::FFTComplex::forward() [722] ----------------------------------------------- 0.00 0.00 1/403 ProtoMol::Value::Value(ProtoMol::Vector3D const&, ProtoMol::Value::Undefined const*) [5705] 0.00 0.00 35/403 ProtoMol::Value::set(ProtoMol::Value) [593] 0.00 0.00 51/403 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 316/403 ProtoMol::Value::operator bool() const [359] [465] 0.0 0.00 0.00 403 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::clone() const [465] ----------------------------------------------- 382 ProtoMol::PAR::Dihedral::Dihedral(int, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, double, int, double) [466] 0.00 0.00 1/386 ProtoMol::File::open(char const*) [383] 0.00 0.00 1/386 ProtoMol::PARReader::tryFormat() [226] 0.00 0.00 1/386 _fini [18] 0.00 0.00 383/386 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] [466] 0.0 0.00 0.00 386+382 ProtoMol::PAR::Dihedral::Dihedral(int, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, double, int, double) [466] 0.00 0.00 764/3130 __gnu_cxx::__normal_iterator > > std::fill_n<__gnu_cxx::__normal_iterator > >, unsigned int, double>(__gnu_cxx::__normal_iterator > >, unsigned int, double const&) [387] 0.00 0.00 3/15 ProtoMol::File::~File() [649] 382 ProtoMol::PAR::Dihedral::Dihedral(int, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, double, int, double) [466] ----------------------------------------------- 0.00 0.00 1/383 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [573] 0.00 0.00 382/383 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [467] 0.0 0.00 0.00 383 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [467] 0.00 0.00 1/382 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [468] ----------------------------------------------- 0.00 0.00 1/382 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [467] 0.00 0.00 381/382 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [573] [468] 0.0 0.00 0.00 382 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [468] 0.00 0.00 340/42791 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [345] 0.00 0.00 1/342 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [471] ----------------------------------------------- 0.00 0.00 5/361 ProtoMol::Value::set(ProtoMol::Value) [593] 0.00 0.00 11/361 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 345/361 ProtoMol::Value::operator bool() const [359] [469] 0.0 0.00 0.00 361 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clone() const [469] ----------------------------------------------- 0.00 0.00 351/351 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [470] 0.0 0.00 0.00 351 ProtoMol::PeriodicBoundaryConditions::PeriodicBoundaryConditions() [470] ----------------------------------------------- 0.00 0.00 1/342 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [468] 0.00 0.00 341/342 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [471] 0.0 0.00 0.00 342 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [471] 0.00 0.00 1/42791 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [345] ----------------------------------------------- 0.00 0.00 2/330 ProtoMol::ElectricFieldSystemForce::getParameters(std::vector >&) const [1006] 0.00 0.00 2/330 ProtoMol::BSplineMOLLYIntegrator::getParameters(std::vector >&) const [1002] 0.00 0.00 2/330 ProtoMol::GravitationForce::getParameters(std::vector >&) const [747] 0.00 0.00 3/330 ProtoMol::OutputState::getParameters(std::vector >&) const [838] 0.00 0.00 3/330 ProtoMol::OutputTemperatures::getParameters(std::vector >&) const [792] 0.00 0.00 4/330 ProtoMol::HarmDihedralSystemForce::getParameters(std::vector >&) const [1005] 0.00 0.00 4/330 ProtoMol::BBKIntegrator::getParameters(std::vector >&) const [917] 0.00 0.00 4/330 ProtoMol::DMDLeapfrogIntegrator::getParameters(std::vector >&) const [999] 0.00 0.00 4/330 ProtoMol::LangevinImpulseIntegrator::getParameters(std::vector >&) const [1021] 0.00 0.00 4/330 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] 0.00 0.00 4/330 ProtoMol::ShadowHMCIntegrator::getParameters(std::vector >&) const [927] 0.00 0.00 4/330 ProtoMol::PeriodicBoundaryConditions::getDefaults(ProtoMol::Vector3DBlock const&) const [1628] 0.00 0.00 6/330 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 6/330 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1030] 0.00 0.00 6/330 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 6/330 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1026] 0.00 0.00 6/330 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 6/330 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1024] 0.00 0.00 6/330 ProtoMol::OutputDihedrals::getParameters(std::vector >&) const [841] 0.00 0.00 6/330 ProtoMol::DihedralHMCIntegrator::getParameters(std::vector >&) const [1000] 0.00 0.00 6/330 ProtoMol::MCIntegrator::getParameters(std::vector >&) const [744] 0.00 0.00 8/330 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1046] 0.00 0.00 8/330 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1048] 0.00 0.00 8/330 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1050] 0.00 0.00 8/330 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1052] 0.00 0.00 8/330 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1056] 0.00 0.00 8/330 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1058] 0.00 0.00 8/330 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1060] 0.00 0.00 8/330 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1064] 0.00 0.00 8/330 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1066] 0.00 0.00 8/330 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1068] 0.00 0.00 8/330 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1072] 0.00 0.00 8/330 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1074] 0.00 0.00 10/330 ProtoMol::NPTVerletIntegrator::getParameters(std::vector >&) const [925] 0.00 0.00 12/330 ProtoMol::MagneticDipoleMirrorSystemForce::getParameters(std::vector >&) const [1105] 0.00 0.00 12/330 ProtoMol::OutputPaulTrap::getParameters(std::vector >&) const [212] 0.00 0.00 16/330 ProtoMol::MTSIntegrator::getParameters(std::vector >&) const [647] 0.00 0.00 26/330 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] 0.00 0.00 32/330 ProtoMol::MagneticDipoleForce::getParameters(std::vector >&) const [793] 0.00 0.00 32/330 ProtoMol::PeriodicBoundaryConditions::getParameters(std::vector >&) const [697] [472] 0.0 0.00 0.00 330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 330/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 330/1410 ProtoMol::Value::swap(ProtoMol::Value&) [408] ----------------------------------------------- 0.00 0.00 1/309 _fini [18] 0.00 0.00 308/309 ProtoMol::ForceFactoryDetails::splitForceString(std::basic_string, std::allocator > const&) const [51] [473] 0.0 0.00 0.00 309 std::basic_string, std::allocator >* std::__uninitialized_fill_n_aux, std::allocator >*, unsigned int, std::basic_string, std::allocator > >(std::basic_string, std::allocator >*, unsigned int, std::basic_string, std::allocator > const&, __false_type) [473] ----------------------------------------------- 0.00 0.00 302/302 ProtoMol::Value::getDefinitionTypeString() const [48] [474] 0.0 0.00 0.00 302 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getConstraintType() const [474] ----------------------------------------------- 0.00 0.00 281/281 ProtoMol::Value* std::__uninitialized_fill_n_aux(ProtoMol::Value*, unsigned int, ProtoMol::Value const&, __false_type) [870] [475] 0.0 0.00 0.00 281 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator >, std::_Identity, std::allocator > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > > >::_M_copy(std::_Rb_tree_node, std::allocator > > const*, std::_Rb_tree_node, std::allocator > >*) [475] 0.00 0.00 226/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 1/279 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 1/279 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [5687] 0.00 0.00 2/279 ProtoMol::DihedralHMCIntegrator::getParameters(std::vector >&) const [1000] 0.00 0.00 2/279 __tcf_1 [11530] 0.00 0.00 2/279 ProtoMol::HessianInt::getParameters(std::vector >&) const [913] 0.00 0.00 2/279 ProtoMol::ShadowHMCIntegrator::getParameters(std::vector >&) const [927] 0.00 0.00 2/279 ProtoMol::Configuration::print() const [58] 0.00 0.00 2/279 ProtoMol::Makeable::checkParameters(std::vector > const&) const [1115] 0.00 0.00 2/279 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 3/279 main [16] 0.00 0.00 3/279 __tcf_0 [11338] 0.00 0.00 3/279 ProtoMol::OutputDihedrals::dihInc(std::vector >) [2476] 0.00 0.00 3/279 ProtoMol::OutputEnergies::getParameters(std::vector >&) const [839] 0.00 0.00 3/279 global constructors keyed to _ZN8ProtoMol14OutputEnergies7keywordE [1804] 0.00 0.00 3/279 ProtoMol::operator==(ProtoMol::Value const&, ProtoMol::Value const&) [1518] 0.00 0.00 4/279 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 6/279 ProtoMol::OutputBSDL::getParameters(std::vector >&) const [837] 0.00 0.00 10/279 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 0.00 0.00 18/279 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [65] 0.00 0.00 50/279 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 50/279 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 107/279 ProtoMol::Value::getDefinitionTypeString() const [48] [476] 0.0 0.00 0.00 279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] ----------------------------------------------- 0.00 0.00 14/274 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 14/274 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1030] 0.00 0.00 14/274 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 14/274 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1026] 0.00 0.00 14/274 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 14/274 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1024] 0.00 0.00 14/274 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1046] 0.00 0.00 14/274 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1048] 0.00 0.00 14/274 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1050] 0.00 0.00 14/274 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1052] 0.00 0.00 14/274 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1058] 0.00 0.00 14/274 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1060] 0.00 0.00 14/274 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1066] 0.00 0.00 14/274 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1068] 0.00 0.00 14/274 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1074] 0.00 0.00 16/274 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1056] 0.00 0.00 16/274 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1064] 0.00 0.00 16/274 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1072] 0.00 0.00 16/274 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] [477] 0.0 0.00 0.00 274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 232/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 158/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 33/249 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [122] 0.00 0.00 36/249 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::VacuumBoundaryConditions const*, ProtoMol::CubicCellManager const*) [585] 0.00 0.00 56/249 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [560] 0.00 0.00 60/249 ProtoMol::toString(ProtoMol::Vector3D const&) [623] 0.00 0.00 64/249 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(std::basic_string, std::allocator >&) const [554] [478] 0.0 0.00 0.00 249 ProtoMol::toString(double) [478] 0.00 0.00 249/469 std::basic_string, std::allocator >::basic_string(char*, char*, std::allocator const&) [456] ----------------------------------------------- 0.00 0.00 3/248 main [16] 0.00 0.00 3/248 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::getType() const [7620] 0.00 0.00 3/248 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 3/248 ProtoMol::TopologyFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [114] 0.00 0.00 3/248 ProtoMol::PeriodicBoundaryConditions::make(std::basic_string, std::allocator >&, std::vector >) [1389] 0.00 0.00 3/248 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 3/248 ProtoMol::Configuration::print() const [58] 0.00 0.00 3/248 ProtoMol::Configuration::get(std::vector > const&) const [280] 0.00 0.00 3/248 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [5687] 0.00 0.00 6/248 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 9/248 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 12/248 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 54/248 ProtoMol::Value::set(ProtoMol::Value) [593] 0.00 0.00 140/248 ProtoMol::Value::operator bool() const [359] [479] 0.0 0.00 0.00 248 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [479] ----------------------------------------------- 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [253] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [255] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [258] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [251] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [249] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [247] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [256] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [252] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [254] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [257] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [250] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [248] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [246] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [259] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [263] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [262] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [261] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [260] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [947] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [126] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [125] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [127] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [130] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [129] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [128] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [150] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [141] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [140] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [139] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [163] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [154] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [153] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [152] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [151] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [93] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [92] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [91] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [138] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [149] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [162] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [137] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [148] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [161] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [136] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [147] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [160] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [135] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [146] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [159] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [134] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [145] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [158] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [133] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [144] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [157] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [132] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [143] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [156] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [131] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [142] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [155] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [208] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [105] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [106] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [108] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [107] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [90] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [86] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [85] [480] 0.0 0.00 0.00 238 ProtoMol::NoConstraint::getPrefixId() [480] ----------------------------------------------- 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [253] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [255] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [258] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [251] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [249] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [247] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [256] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [252] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [254] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [257] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [250] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [248] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [246] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [259] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [263] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [262] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [261] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [260] 0.00 0.00 2/238 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [947] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [126] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [125] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [127] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [130] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [129] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [128] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [150] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [141] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [140] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [139] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [163] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [154] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [153] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [152] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo::getId() [151] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [93] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [92] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [91] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [138] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [149] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [162] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [137] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [148] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [161] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [136] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [147] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [160] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [135] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [146] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [159] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [134] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [145] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [158] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [133] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [144] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [157] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [132] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [143] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [156] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [131] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [142] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [155] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [208] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [105] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [106] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [108] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [107] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [90] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [86] 0.00 0.00 4/238 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [85] [481] 0.0 0.00 0.00 238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 1/238 ProtoMol::PSFReader::~PSFReader() [6033] 0.00 0.00 1/238 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] 0.00 0.00 1/238 ProtoMol::Configuration::set(std::basic_string, std::allocator > const&, ProtoMol::Value) [2193] 0.00 0.00 2/238 ProtoMol::AbstractEnumType::getEnum(std::basic_string, std::allocator > const&) [1193] 0.00 0.00 6/238 std::basic_string, std::allocator > ProtoMol::toString(unsigned int) [646] 0.00 0.00 25/238 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 26/238 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 0.00 0.00 27/238 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [97] 0.00 0.00 149/238 ProtoMol::ForceFactoryDetails::updateCache() const [44] [482] 0.0 0.00 0.00 238 ProtoMol::toString(bool) [482] ----------------------------------------------- 0.00 0.00 231/231 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] [483] 0.0 0.00 0.00 231 std::vector, std::allocator > >::_M_insert_aux(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, std::pair const&) [483] ----------------------------------------------- 0.00 0.00 2/222 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>::getId() [217] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [126] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [125] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [127] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [130] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [129] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [128] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [150] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [141] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [140] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [139] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [163] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [154] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [153] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [152] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [151] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [93] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [92] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [91] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [138] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [149] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [162] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [137] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [148] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [161] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [136] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [147] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [160] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [135] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [146] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [159] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [134] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [145] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [158] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [133] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [144] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [157] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [132] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [143] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [156] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [131] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [142] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [155] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [208] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [105] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [106] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [108] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [107] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [90] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [86] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [85] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [216] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [115] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo::getId() [112] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [120] 0.00 0.00 4/222 ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [119] [484] 0.0 0.00 0.00 222 ProtoMol::headString(std::basic_string, std::allocator > const&) [484] ----------------------------------------------- 0.00 0.00 218/218 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_copy(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > > const*, std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [486] [485] 0.0 0.00 0.00 218 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, std::basic_string, std::allocator > > >, std::pair, std::allocator > const, std::basic_string, std::allocator > > const&) [485] ----------------------------------------------- 34 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_copy(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > > const*, std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [486] 0.00 0.00 6/218 ProtoMol::Configuration::registerAliases(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [581] 0.00 0.00 56/218 ProtoMol::Configuration::setText(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [561] 0.00 0.00 156/218 ProtoMol::ForceFactoryDetails::updateCache() const [44] [486] 0.0 0.00 0.00 218+34 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_copy(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > > const*, std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [486] 0.00 0.00 407/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] 0.00 0.00 218/218 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, std::basic_string, std::allocator > > >, std::pair, std::allocator > const, std::basic_string, std::allocator > > const&) [485] 34 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_copy(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > > const*, std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [486] ----------------------------------------------- 0.00 0.00 1/212 ProtoMol::Configuration::set(std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [276] 0.00 0.00 1/212 ProtoMol::Configuration::set(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [2194] 0.00 0.00 2/212 main [16] 0.00 0.00 2/212 ProtoMol::TopologyFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [114] 0.00 0.00 2/212 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] 0.00 0.00 2/212 ProtoMol::Configuration::set(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [275] 0.00 0.00 2/212 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 4/212 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 4/212 ProtoMol::Configuration::print() const [58] 0.00 0.00 6/212 ProtoMol::ConfigurationReader::open(char const*) [1214] 0.00 0.00 24/212 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [65] 0.00 0.00 35/212 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 35/212 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 92/212 ProtoMol::Value::getDefinitionTypeString() const [48] [487] 0.0 0.00 0.00 212 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [487] ----------------------------------------------- 0.00 0.00 1/206 ProtoMol::Value::debug() const [770] 0.00 0.00 92/206 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&, ProtoMol::Value::Undefined const*) [711] 0.00 0.00 113/206 ProtoMol::Value::getDefinitionTypeString() const [48] [488] 0.0 0.00 0.00 206 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [488] 0.00 0.00 22/27 std::basic_string, std::allocator > ProtoMol::toString(int) [601] ----------------------------------------------- 1170 ProtoMol::Molecule::Molecule(ProtoMol::Molecule const&) [489] 0.00 0.00 3/206 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] 0.00 0.00 68/206 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] 0.00 0.00 135/206 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Molecule const&) [701] [489] 0.0 0.00 0.00 206+1170 ProtoMol::Molecule::Molecule(ProtoMol::Molecule const&) [489] 0.00 0.00 138/139 std::_Rb_tree, std::pair, std::_Identity >, std::less >, std::allocator > >::_M_erase(std::_Rb_tree_node >*) [515] 1170 ProtoMol::Molecule::Molecule(ProtoMol::Molecule const&) [489] ----------------------------------------------- 0.00 0.00 196/196 ProtoMol::Value::set(ProtoMol::Value) [593] [490] 0.0 0.00 0.00 196 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clear() [490] ----------------------------------------------- 0.00 0.00 2/186 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] 0.00 0.00 184/186 ProtoMol::Value::getDefinitionTypeString() const [48] [491] 0.0 0.00 0.00 186 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintType() const [491] ----------------------------------------------- 0.00 0.00 184/184 ProtoMol::Value::getDefinitionTypeString() const [48] [492] 0.0 0.00 0.00 184 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::vector >&) const [492] ----------------------------------------------- 0.00 0.00 1/181 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 0.00 0.00 1/181 ProtoMol::OutputFactoryDetails::OutputFactoryDetails(ProtoMol::OutputFactoryDetails const&) [3485] 0.00 0.00 1/181 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 0.00 0.00 2/181 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 14/181 ProtoMol::Configuration::get(std::vector > const&) const [280] 0.00 0.00 162/181 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] [493] 0.0 0.00 0.00 181 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 51/403 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::clone() const [465] 0.00 0.00 38/760 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::clone() const [429] 0.00 0.00 28/1178 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [413] 0.00 0.00 13/13 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::clone() const [658] 0.00 0.00 12/2439 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clone() const [398] 0.00 0.00 11/361 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clone() const [469] 0.00 0.00 9/248 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [479] 0.00 0.00 6/736 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [430] 0.00 0.00 5/4689 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::getTypeString() const [377] 0.00 0.00 3/63 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::set(std::basic_string, std::allocator > const&) [555] 0.00 0.00 3/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] 0.00 0.00 2/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] 0.00 0.00 2/1354 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [409] 0.00 0.00 2/85 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [541] 0.00 0.00 1/25 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(std::basic_string, std::allocator > const&) [605] 0.00 0.00 1/1 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::clone() const [1650] ----------------------------------------------- 0.00 0.00 5/181 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [72] 0.00 0.00 10/181 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 166/181 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] [494] 0.0 0.00 0.00 181 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [494] 0.00 0.00 1096/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1297] 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1299] 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1328] 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1301] 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1321] 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1330] 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1309] 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1317] 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1323] 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1379] 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1383] 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1387] 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1332] 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1334] 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1336] 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1338] 0.00 0.00 1/173 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1340] 0.00 0.00 1/173 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1425] 0.00 0.00 1/173 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1419] 0.00 0.00 1/173 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1422] 0.00 0.00 1/173 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1413] 0.00 0.00 1/173 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1416] 0.00 0.00 1/173 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1410] 0.00 0.00 1/173 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1401] 0.00 0.00 1/173 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1404] 0.00 0.00 1/173 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1395] 0.00 0.00 1/173 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1398] 0.00 0.00 1/173 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1392] 0.00 0.00 1/173 unsigned int* std::swap_ranges(unsigned int*, unsigned int*, unsigned int*) [7851] 0.00 0.00 1/173 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1260] 0.00 0.00 1/173 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1257] 0.00 0.00 1/173 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] 0.00 0.00 1/173 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() [1476] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1362] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1360] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [937] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [943] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [939] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [948] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [938] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [950] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [951] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [955] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [954] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [956] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [957] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [958] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [959] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [960] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [961] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [962] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [963] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [964] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [967] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [966] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [968] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [969] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [970] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [971] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [972] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [973] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [974] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [975] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [976] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [982] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [981] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [983] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [984] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [985] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [986] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [987] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [988] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [989] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [990] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [991] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [994] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [996] 0.00 0.00 2/173 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [998] 0.00 0.00 2/173 ProtoMol::NonbondedFullSystemForce >::~NonbondedFullSystemForce() [1263] 0.00 0.00 2/173 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1015] 0.00 0.00 2/173 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1016] 0.00 0.00 2/173 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1095] 0.00 0.00 2/173 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1096] 0.00 0.00 2/173 _fini [18] 0.00 0.00 3/173 ProtoMol::CoulombEwaldRealTableForce::CoulombEwaldRealTableForce() [820] 0.00 0.00 4/173 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [979] 0.00 0.00 4/173 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [978] 0.00 0.00 4/173 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1020] 0.00 0.00 23/173 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [495] 0.0 0.00 0.00 173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 318/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 106/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 92/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 60/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 1/164 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 0.00 0.00 1/164 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 2/164 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 2/164 ProtoMol::Configuration::get(std::vector > const&) const [280] 0.00 0.00 158/164 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] [496] 0.0 0.00 0.00 164 ProtoMol::Value::Value(ProtoMol::Value const&, ProtoMol::Value::Undefined const*) [496] 0.00 0.00 2/21 ProtoMol::Timer::operator+=(ProtoMol::TimeRep const&) [619] ----------------------------------------------- 0.00 0.00 11/162 ProtoMol::TopologyFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [114] 0.00 0.00 22/162 ProtoMol::OutputFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) const [70] 0.00 0.00 38/162 main [16] 0.00 0.00 91/162 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [65] [497] 0.0 0.00 0.00 162 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] 0.00 0.00 316/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 166/181 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [494] 0.00 0.00 162/460 __tcf_1 [458] 0.00 0.00 162/633 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >*) [432] 0.00 0.00 162/181 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 159/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] 0.00 0.00 158/164 ProtoMol::Value::Value(ProtoMol::Value const&, ProtoMol::Value::Undefined const*) [496] 0.00 0.00 158/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 158/158 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Value const&) [501] 0.00 0.00 4/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] 0.00 0.00 2/17 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getType() const [642] 0.00 0.00 2/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] 0.00 0.00 2/57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [558] 0.00 0.00 2/186 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintType() const [491] 0.00 0.00 2/57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::vector >&) const [559] 0.00 0.00 2/109 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getConstraintType() const [529] ----------------------------------------------- 4 std::vector >::operator=(std::vector > const&) [498] 0.00 0.00 2/162 ProtoMol::Integrator::adoptMediForceModifier(ProtoMol::Modifier*) [215] 0.00 0.00 60/162 ProtoMol::Integrator::~Integrator() [620] 0.00 0.00 100/162 ProtoMol::Integrator::Integrator(ProtoMol::ForceGroup*) [1991] [498] 0.0 0.00 0.00 162+4 std::vector >::operator=(std::vector > const&) [498] 4 std::vector >::operator=(std::vector > const&) [498] ----------------------------------------------- 0.00 0.00 2/160 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1044] 0.00 0.00 2/160 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1041] 0.00 0.00 2/160 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1043] 0.00 0.00 2/160 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1037] 0.00 0.00 2/160 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1039] 0.00 0.00 2/160 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1035] 0.00 0.00 2/160 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 2/160 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1030] 0.00 0.00 2/160 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 2/160 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1026] 0.00 0.00 2/160 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 2/160 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1024] 0.00 0.00 2/160 ProtoMol::TopologyFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [114] 0.00 0.00 2/160 ProtoMol::NoseNVTLeapfrogIntegrator::getParameters(std::vector >&) const [1022] 0.00 0.00 2/160 global constructors keyed to _ZN8ProtoMol19ShadowHMCIntegrator7keywordE [1847] 0.00 0.00 2/160 ProtoMol::FrictionExtendedForce::getParameters(std::vector >&) const [852] 0.00 0.00 2/160 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 3/160 ProtoMol::Topology::getParameters(std::vector >&) const [860] 0.00 0.00 3/160 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 3/160 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 4/160 std::pair* std::__uninitialized_fill_n_aux*, unsigned int, std::pair >(std::pair*, unsigned int, std::pair const&, __false_type) [7934] 0.00 0.00 8/160 ProtoMol::Topology::getParameters(std::vector >&) const [700] 0.00 0.00 12/160 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 38/160 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 55/160 ProtoMol::Value::getDefinitionTypeString() const [48] [499] 0.0 0.00 0.00 160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] ----------------------------------------------- 0.00 0.00 1/159 _fini [18] 0.00 0.00 158/159 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] [500] 0.0 0.00 0.00 159 ProtoMol::FactoryBase::~FactoryBase() [500] 0.00 0.00 456/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 1 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Value const&) [501] 0.00 0.00 158/158 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] [501] 0.0 0.00 0.00 158+1 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Value const&) [501] 0.00 0.00 305/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] 0.00 0.00 158/158 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Value>, std::_Select1st, std::allocator > const, ProtoMol::Value> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Value> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Value> >, std::pair, std::allocator > const, ProtoMol::Value> const&) [502] 1 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Value const&) [501] ----------------------------------------------- 0.00 0.00 158/158 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Value const&) [501] [502] 0.0 0.00 0.00 158 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Value>, std::_Select1st, std::allocator > const, ProtoMol::Value> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Value> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Value> >, std::pair, std::allocator > const, ProtoMol::Value> const&) [502] 0.00 0.00 158/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 90/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 151/151 ProtoMol::Value::getDefinitionTypeString() const [48] [503] 0.0 0.00 0.00 151 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getTypeString() const [503] ----------------------------------------------- 0.00 0.00 151/151 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&, ProtoMol::Value::Undefined const*) [711] [504] 0.0 0.00 0.00 151 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getConstraintTypeString() const [504] ----------------------------------------------- 0.00 0.00 2/151 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] 0.00 0.00 2/151 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Force const*) [205] 0.00 0.00 147/151 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [505] 0.0 0.00 0.00 151 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::lower_bound(std::basic_string, std::allocator > const&) [505] 0.00 0.00 988/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 2/151 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] 0.00 0.00 2/151 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Force const*) [205] 0.00 0.00 147/151 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [506] 0.0 0.00 0.00 151 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Force const*> >, std::pair, std::allocator > const, ProtoMol::Force const*> const&) [506] 0.00 0.00 269/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] 0.00 0.00 149/151 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Force const*> const&) [507] 0.00 0.00 2/2 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::Force const*> const&) [1121] ----------------------------------------------- 0.00 0.00 2/151 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::Force const*> const&) [1121] 0.00 0.00 149/151 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Force const*> >, std::pair, std::allocator > const, ProtoMol::Force const*> const&) [506] [507] 0.0 0.00 0.00 151 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Force const*> const&) [507] 0.00 0.00 101/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 3/150 ProtoMol::ArrayCellListStructure::ArrayCellListStructure() [817] 0.00 0.00 3/150 __tcf_0 [11440] 0.00 0.00 24/150 ProtoMol::Grid::Grid() [464] 0.00 0.00 24/150 ProtoMol::MultiGrid::MultiGrid() [835] 0.00 0.00 32/150 ProtoMol::MultiGrid::MultiGrid() [786] 0.00 0.00 32/150 ProtoMol::MultiGrid::MultiGrid() [788] 0.00 0.00 32/150 ProtoMol::MultiGrid::MultiGrid() [790] [508] 0.0 0.00 0.00 150 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [508] ----------------------------------------------- 0.00 0.00 2/149 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Force const*) [205] 0.00 0.00 147/149 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [509] 0.0 0.00 0.00 149 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Force const* const&) [509] 0.00 0.00 149/149 std::_Rb_tree, std::less, std::allocator >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, ProtoMol::Force const* const&) [510] ----------------------------------------------- 0.00 0.00 149/149 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Force const* const&) [509] [510] 0.0 0.00 0.00 149 std::_Rb_tree, std::less, std::allocator >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, ProtoMol::Force const* const&) [510] ----------------------------------------------- 0.00 0.00 2/149 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Force const*) [205] 0.00 0.00 147/149 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [511] 0.0 0.00 0.00 149 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::find(std::basic_string, std::allocator > const&) [511] 0.00 0.00 1110/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 86 std::vector, std::allocator > >::operator=(std::vector, std::allocator > > const&) [512] 0.00 0.00 148/148 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] [512] 0.0 0.00 0.00 148+86 std::vector, std::allocator > >::operator=(std::vector, std::allocator > > const&) [512] 0.00 0.00 79/1106 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) [415] 0.00 0.00 14/14 void std::__introsort_loop<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int>(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int) [655] 86 std::vector, std::allocator > >::operator=(std::vector, std::allocator > > const&) [512] ----------------------------------------------- 0.00 0.00 2/142 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 2/142 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1030] 0.00 0.00 2/142 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 2/142 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1026] 0.00 0.00 2/142 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 2/142 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1024] 0.00 0.00 4/142 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1046] 0.00 0.00 4/142 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1048] 0.00 0.00 4/142 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1050] 0.00 0.00 4/142 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1052] 0.00 0.00 4/142 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1056] 0.00 0.00 4/142 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1058] 0.00 0.00 4/142 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1060] 0.00 0.00 4/142 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1064] 0.00 0.00 4/142 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1066] 0.00 0.00 4/142 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1068] 0.00 0.00 4/142 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1072] 0.00 0.00 4/142 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1074] 0.00 0.00 82/142 ProtoMol::OneAtomPairFull::doOneAtomPair(int, int) [2457] [513] 0.0 0.00 0.00 142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] ----------------------------------------------- 0.00 0.00 1/139 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [7819] 0.00 0.00 138/139 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [514] 0.0 0.00 0.00 139 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [514] 0.00 0.00 1/138 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [517] ----------------------------------------------- 0.00 0.00 1/139 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] 0.00 0.00 138/139 ProtoMol::Molecule::Molecule(ProtoMol::Molecule const&) [489] [515] 0.0 0.00 0.00 139 std::_Rb_tree, std::pair, std::_Identity >, std::less >, std::allocator > >::_M_erase(std::_Rb_tree_node >*) [515] ----------------------------------------------- 0.00 0.00 138/138 void std::__final_insertion_sort<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, bool (*)(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&)>(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, bool (*)(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&)) [7882] [516] 0.0 0.00 0.00 138 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator >, std::_Identity, std::allocator > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > > >::_M_erase(std::_Rb_tree_node, std::allocator > >*) [516] 0.00 0.00 170/531 ProtoMol::ltstrNocaseOp(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [437] ----------------------------------------------- 0.00 0.00 1/138 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [514] 0.00 0.00 137/138 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [7819] [517] 0.0 0.00 0.00 138 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [517] ----------------------------------------------- 0.00 0.00 1/130 main [16] 0.00 0.00 1/130 ProtoMol::ConfigurationReader::open(char const*) [1214] 0.00 0.00 1/130 ProtoMol::Configuration::print() const [58] 0.00 0.00 2/130 ProtoMol::BBKIntegrator::getParameters(std::vector >&) const [917] 0.00 0.00 2/130 ProtoMol::DMDLeapfrogIntegrator::getParameters(std::vector >&) const [999] 0.00 0.00 2/130 ProtoMol::LangevinImpulseIntegrator::getParameters(std::vector >&) const [1021] 0.00 0.00 2/130 virtual thunk to ProtoMol::HapticSystemForce::getParameterSize() const [9829] 0.00 0.00 6/130 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 6/130 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 6/130 ProtoMol::NormModeInt::getParameters(std::vector >&) const [915] 0.00 0.00 8/130 ProtoMol::HapticSystemForce::getParameters(std::vector >&) const [843] 0.00 0.00 10/130 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [65] 0.00 0.00 11/130 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 11/130 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 27/130 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] 0.00 0.00 34/130 ProtoMol::Value::getDefinitionTypeString() const [48] [518] 0.0 0.00 0.00 130 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [518] ----------------------------------------------- 0.00 0.00 1/122 main [16] 0.00 0.00 1/122 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 1/122 ProtoMol::TopologyFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [114] 0.00 0.00 1/122 ProtoMol::PeriodicBoundaryConditions::make(std::basic_string, std::allocator >&, std::vector >) [1389] 0.00 0.00 1/122 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 1/122 ProtoMol::Configuration::print() const [58] 0.00 0.00 1/122 ProtoMol::Configuration::get(std::vector > const&) const [280] 0.00 0.00 1/122 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [5687] 0.00 0.00 1/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [430] 0.00 0.00 2/122 ProtoMol::ExternalGravitationSystemForce::getParameters(std::vector >&) const [1075] 0.00 0.00 2/122 ProtoMol::FrictionExtendedForce::getParameters(std::vector >&) const [852] 0.00 0.00 2/122 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 3/122 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 4/122 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 8/122 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 26/122 ProtoMol::Value::set(ProtoMol::Value) [593] 0.00 0.00 66/122 ProtoMol::Value::operator bool() const [359] [519] 0.0 0.00 0.00 122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] ----------------------------------------------- 0.00 0.00 121/121 ProtoMol::Value::getDefinitionTypeString() const [48] [520] 0.0 0.00 0.00 121 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(int) [520] ----------------------------------------------- 0.00 0.00 24/120 ProtoMol::MultiGrid::MultiGrid() [835] 0.00 0.00 32/120 ProtoMol::MultiGrid::MultiGrid() [786] 0.00 0.00 32/120 ProtoMol::MultiGrid::MultiGrid() [788] 0.00 0.00 32/120 ProtoMol::MultiGrid::MultiGrid() [790] [521] 0.0 0.00 0.00 120 ProtoMol::Hermite::Hermite(ProtoMol::Hermite const&) [521] ----------------------------------------------- 0.00 0.00 117/117 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_fill_insert(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > const&) [434] [522] 0.0 0.00 0.00 117 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator > >, std::pair, std::allocator >, std::basic_string, std::allocator > >, std::_Identity, std::allocator >, std::basic_string, std::allocator > > >, std::less, std::allocator >, std::basic_string, std::allocator > > >, std::allocator, std::allocator >, std::basic_string, std::allocator > > > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator >, std::basic_string, std::allocator > > const&) [522] ----------------------------------------------- 0.00 0.00 1/116 ProtoMol::NonbondedSimpleFullSystemForce >::uncache() [5249] 0.00 0.00 1/116 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::getParameterSize() const [10075] 0.00 0.00 1/116 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::uncache() [11017] 0.00 0.00 1/116 ProtoMol::NonbondedSimpleFullSystemForce >::uncache() [5369] 0.00 0.00 1/116 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::uncache() [11019] 0.00 0.00 1/116 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::uncache() [5395] 0.00 0.00 1/116 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [9533] 0.00 0.00 1/116 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [5385] 0.00 0.00 1/116 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::getParameterSize() const [10094] 0.00 0.00 1/116 ProtoMol::NonbondedSimpleFullSystemForce >::getParameterSize() const [7391] 0.00 0.00 1/116 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [8646] 0.00 0.00 1/116 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [5286] 0.00 0.00 1/116 ProtoMol::NonbondedSimpleFullSystemForce >::getParameterSize() const [7310] 0.00 0.00 1/116 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [10346] 0.00 0.00 1/116 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [8644] 0.00 0.00 1/116 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [5279] 0.00 0.00 2/116 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [240] 0.00 0.00 2/116 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [239] 0.00 0.00 2/116 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [234] 0.00 0.00 2/116 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [233] 0.00 0.00 2/116 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [236] 0.00 0.00 2/116 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [235] 0.00 0.00 2/116 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [238] 0.00 0.00 2/116 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [237] 0.00 0.00 2/116 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [232] 0.00 0.00 2/116 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [231] 0.00 0.00 2/116 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [230] 0.00 0.00 2/116 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [229] 0.00 0.00 2/116 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [228] 0.00 0.00 2/116 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [227] 0.00 0.00 2/116 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1638] 0.00 0.00 2/116 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1641] 0.00 0.00 2/116 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [9518] 0.00 0.00 2/116 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [5298] 0.00 0.00 2/116 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [5266] 0.00 0.00 2/116 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [5229] 0.00 0.00 2/116 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1636] 0.00 0.00 2/116 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1635] 0.00 0.00 2/116 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [5292] 0.00 0.00 2/116 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [5259] 0.00 0.00 2/116 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [5218] 0.00 0.00 4/116 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1084] 0.00 0.00 4/116 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1633] 0.00 0.00 4/116 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1082] 0.00 0.00 14/116 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] 0.00 0.00 24/116 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] [523] 0.0 0.00 0.00 116 std::vector >::~vector() [523] ----------------------------------------------- 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1280] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1284] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1288] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1304] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1298] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1294] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1310] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1308] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1302] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1318] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1282] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1286] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1290] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1306] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1300] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1296] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1312] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1314] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1316] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1322] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1320] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1324] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1326] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1331] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1329] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1333] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1335] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1337] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1339] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1341] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1342] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1343] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1344] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1327] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1345] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1358] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1348] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1347] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1349] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1350] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1351] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1352] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1353] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1354] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1355] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1356] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1346] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1357] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1376] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1366] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1365] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1367] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1368] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1369] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1370] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1371] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1372] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1373] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1374] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1364] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1375] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1363] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1361] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1380] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1378] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1384] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1382] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1388] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1386] 0.00 0.00 1/113 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [240] 0.00 0.00 1/113 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [239] 0.00 0.00 1/113 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [234] 0.00 0.00 1/113 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [233] 0.00 0.00 1/113 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [236] 0.00 0.00 1/113 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [235] 0.00 0.00 1/113 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [238] 0.00 0.00 1/113 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [237] 0.00 0.00 1/113 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [232] 0.00 0.00 1/113 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [231] 0.00 0.00 1/113 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [230] 0.00 0.00 1/113 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [229] 0.00 0.00 1/113 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [228] 0.00 0.00 1/113 ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [227] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [4014] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [4353] 0.00 0.00 1/113 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [1278] 0.00 0.00 1/113 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1638] 0.00 0.00 1/113 ProtoMol::NonbondedSimpleFullSystemForce >::getParameterSize() const [7320] 0.00 0.00 1/113 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1641] 0.00 0.00 1/113 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::getParameterSize() const [10092] 0.00 0.00 1/113 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [9535] 0.00 0.00 1/113 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [5385] 0.00 0.00 1/113 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [9514] 0.00 0.00 1/113 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [5325] 0.00 0.00 1/113 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [5298] 0.00 0.00 1/113 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [5286] 0.00 0.00 1/113 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [5266] 0.00 0.00 1/113 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [5229] 0.00 0.00 1/113 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1635] 0.00 0.00 1/113 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [5292] 0.00 0.00 1/113 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [5279] 0.00 0.00 1/113 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [5259] 0.00 0.00 1/113 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [5218] 0.00 0.00 2/113 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [1267] 0.00 0.00 2/113 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1636] 0.00 0.00 2/113 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1084] 0.00 0.00 2/113 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1633] 0.00 0.00 2/113 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1082] [524] 0.0 0.00 0.00 113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 113/113 ProtoMol::Value::operator unsigned int() const [354] [525] 0.0 0.00 0.00 113 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [525] ----------------------------------------------- 0.00 0.00 2/113 main [16] 0.00 0.00 2/113 ProtoMol::HarmDihedralSystemForce::getParameters(std::vector >&) const [1005] 0.00 0.00 2/113 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1044] 0.00 0.00 2/113 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1041] 0.00 0.00 2/113 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1043] 0.00 0.00 2/113 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1037] 0.00 0.00 2/113 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1039] 0.00 0.00 2/113 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1035] 0.00 0.00 2/113 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 2/113 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1030] 0.00 0.00 2/113 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 2/113 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1026] 0.00 0.00 2/113 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 2/113 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1024] 0.00 0.00 2/113 ProtoMol::ElectricFieldSystemForce::getParameters(std::vector >&) const [1006] 0.00 0.00 2/113 ProtoMol::FrictionExtendedForce::getParameters(std::vector >&) const [852] 0.00 0.00 2/113 ProtoMol::GravitationForce::getParameters(std::vector >&) const [747] 0.00 0.00 3/113 ProtoMol::Topology::getParameters(std::vector >&) const [860] 0.00 0.00 4/113 ProtoMol::NoseNVTLeapfrogIntegrator::getParameters(std::vector >&) const [1022] 0.00 0.00 4/113 ProtoMol::ShadowHMCIntegrator::getParameters(std::vector >&) const [927] 0.00 0.00 6/113 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] 0.00 0.00 8/113 ProtoMol::Topology::getParameters(std::vector >&) const [700] 0.00 0.00 10/113 ProtoMol::NPTVerletIntegrator::getParameters(std::vector >&) const [925] 0.00 0.00 12/113 ProtoMol::MagneticDipoleMirrorSystemForce::getParameters(std::vector >&) const [1105] 0.00 0.00 32/113 ProtoMol::MagneticDipoleForce::getParameters(std::vector >&) const [793] [526] 0.0 0.00 0.00 113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] ----------------------------------------------- 0.00 0.00 1/112 _fini [18] 0.00 0.00 111/112 ProtoMol::Configuration::valid(std::basic_string, std::allocator > const&) const [528] [527] 0.0 0.00 0.00 112 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::find(std::basic_string, std::allocator > const&) const [527] 0.00 0.00 858/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 7/111 ProtoMol::Configuration::empty(std::basic_string, std::allocator > const&) const [714] 0.00 0.00 17/111 ProtoMol::Configuration::defined(std::basic_string, std::allocator > const&) const [641] 0.00 0.00 31/111 ProtoMol::Configuration::print() const [58] 0.00 0.00 56/111 ProtoMol::Configuration::setText(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [561] [528] 0.0 0.00 0.00 111 ProtoMol::Configuration::valid(std::basic_string, std::allocator > const&) const [528] 0.00 0.00 111/112 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::find(std::basic_string, std::allocator > const&) const [527] ----------------------------------------------- 0.00 0.00 2/109 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] 0.00 0.00 107/109 ProtoMol::Value::getDefinitionTypeString() const [48] [529] 0.0 0.00 0.00 109 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getConstraintType() const [529] ----------------------------------------------- 0.00 0.00 107/107 ProtoMol::Value::getDefinitionTypeString() const [48] [530] 0.0 0.00 0.00 107 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [530] ----------------------------------------------- 0.00 0.00 3/97 ProtoMol::OutputFinalXYZBinPos::getParameters(std::vector >&) const [850] 0.00 0.00 3/97 ProtoMol::OutputFinalXYZBinVel::getParameters(std::vector >&) const [851] 0.00 0.00 3/97 ProtoMol::OutputFinalXYZPos::getParameters(std::vector >&) const [845] 0.00 0.00 3/97 ProtoMol::OutputFinalPDBPos::getParameters(std::vector >&) const [844] 0.00 0.00 3/97 ProtoMol::OutputFinalXYZVel::getParameters(std::vector >&) const [846] 0.00 0.00 3/97 ProtoMol::OutputPDBFramePos::getParameters(std::vector >&) const [847] 0.00 0.00 6/97 ProtoMol::OutputBSDL::getParameters(std::vector >&) const [837] 0.00 0.00 6/97 ProtoMol::OutputDCDTrajectory::getParameters(std::vector >&) const [849] 0.00 0.00 6/97 ProtoMol::OutputXYZTrajectoryForce::getParameters(std::vector >&) const [798] 0.00 0.00 6/97 ProtoMol::OutputXYZTrajectoryPos::getParameters(std::vector >&) const [853] 0.00 0.00 6/97 ProtoMol::OutputXYZTrajectoryVel::getParameters(std::vector >&) const [795] 0.00 0.00 6/97 ProtoMol::OutputXYZBinTrajectoryPos::getParameters(std::vector >&) const [854] 0.00 0.00 6/97 ProtoMol::OutputXYZBinTrajectoryVel::getParameters(std::vector >&) const [855] 0.00 0.00 10/97 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 0.00 0.00 27/97 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] [531] 0.0 0.00 0.00 97 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 97/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 97/1410 ProtoMol::Value::swap(ProtoMol::Value&) [408] ----------------------------------------------- 218 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [532] 0.00 0.00 1/97 ProtoMol::ForceFactoryDetails::~ForceFactoryDetails() [1217] 0.00 0.00 1/97 ProtoMol::ForceFactoryDetails::updateCache() const [44] 0.00 0.00 2/97 main [16] 0.00 0.00 31/97 std::vector, std::allocator >, std::allocator, std::allocator > > >::erase(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >) [1706] 0.00 0.00 62/97 std::map, std::allocator >, ProtoMol::ForceFactoryDetails::ForceType, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::operator[](std::basic_string, std::allocator > const&) [422] [532] 0.0 0.00 0.00 97+218 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [532] 218 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [532] ----------------------------------------------- 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1279] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1281] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1283] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1285] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1325] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1287] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1289] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1303] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1305] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1297] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1299] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1328] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1293] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1295] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1319] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1301] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1321] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1330] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1362] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1309] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1307] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1317] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1323] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1360] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1311] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1379] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1377] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1313] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1383] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1381] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1315] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1387] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1385] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1332] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1334] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1336] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1338] 0.00 0.00 1/94 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1340] 0.00 0.00 6/94 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [71] 0.00 0.00 7/94 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] 0.00 0.00 12/94 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] 0.00 0.00 31/94 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [533] 0.0 0.00 0.00 94 ProtoMol::Force::Force() [533] ----------------------------------------------- 0.00 0.00 1/94 ProtoMol::Value::Value(std::basic_string, std::allocator > const&) [5711] 0.00 0.00 2/94 ProtoMol::DLMCIntegrator::DLMCIntegrator(int, double, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) [2244] 0.00 0.00 2/94 ProtoMol::NormModeMin::getParameters(std::vector >&) const [916] 0.00 0.00 2/94 std::pair* std::__uninitialized_fill_n_aux*, unsigned int, std::pair >(std::pair*, unsigned int, std::pair const&, __false_type) [7934] 0.00 0.00 4/94 ProtoMol::CGMinimizer::getParameters(std::vector >&) const [914] 0.00 0.00 4/94 ProtoMol::NormModeInt::getParameters(std::vector >&) const [915] 0.00 0.00 27/94 ProtoMol::OutputFinalXYZBinPos::doFinalize(int) [1235] 0.00 0.00 52/94 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] [534] 0.0 0.00 0.00 94 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const [534] ----------------------------------------------- 0.00 0.00 92/92 ProtoMol::Value::getDefinitionTypeString() const [48] [535] 0.0 0.00 0.00 92 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getTypeString() const [535] ----------------------------------------------- 0.00 0.00 92/92 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&, ProtoMol::Value::Undefined const*) [711] [536] 0.0 0.00 0.00 92 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintTypeString() const [536] ----------------------------------------------- 0.00 0.00 18/92 void std::__adjust_heap<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int, std::pair >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int, int, std::pair) [7863] 0.00 0.00 74/92 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] [537] 0.0 0.00 0.00 92 void std::__push_heap<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int, std::pair >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int, int, std::pair) [537] 0.00 0.00 9/18 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) [640] 0.00 0.00 2/4 void std::__introsort_loop<__gnu_cxx::__normal_iterator > >, int>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, int) [806] ----------------------------------------------- 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1279] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1281] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1283] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1285] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1325] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1287] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1289] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1303] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1305] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1297] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1299] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1328] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1293] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1295] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1319] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1301] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1321] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1330] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1362] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1309] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1307] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1317] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1323] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1360] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1311] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1379] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1377] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1313] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1383] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1381] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1315] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1387] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1385] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1332] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1334] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1336] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1338] 0.00 0.00 1/91 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1340] 0.00 0.00 3/91 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [71] 0.00 0.00 7/91 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] 0.00 0.00 12/91 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] 0.00 0.00 31/91 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [538] 0.0 0.00 0.00 91 ProtoMol::SystemForce::SystemForce() [538] ----------------------------------------------- 0.00 0.00 2/91 ProtoMol::NormModeMin::getParameters(std::vector >&) const [916] 0.00 0.00 2/91 ProtoMol::AbstractEnumType::getEnum(std::basic_string, std::allocator > const&) [727] 0.00 0.00 4/91 ProtoMol::CGMinimizer::getParameters(std::vector >&) const [914] 0.00 0.00 4/91 ProtoMol::NormModeInt::getParameters(std::vector >&) const [915] 0.00 0.00 27/91 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] 0.00 0.00 52/91 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] [539] 0.0 0.00 0.00 91 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(double) [539] ----------------------------------------------- 0.00 0.00 89/89 ProtoMol::Value::set(ProtoMol::Value) [593] [540] 0.0 0.00 0.00 89 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::clear() [540] ----------------------------------------------- 0.00 0.00 1/85 main [16] 0.00 0.00 1/85 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [65] 0.00 0.00 2/85 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 2/85 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [5555] 0.00 0.00 2/85 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 2/85 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 3/85 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 3/85 ProtoMol::OutputPaulTrap::getParameters(std::vector >&) const [212] 0.00 0.00 4/85 ProtoMol::HessianInt::getParameters(std::vector >&) const [913] 0.00 0.00 6/85 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 59/85 ProtoMol::Value::operator bool() const [359] [541] 0.0 0.00 0.00 85 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [541] ----------------------------------------------- 0.00 0.00 2/83 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [5687] 0.00 0.00 11/83 ProtoMol::Value::debug() const [770] 0.00 0.00 70/83 ProtoMol::Value::getDefinitionTypeString() const [48] [542] 0.0 0.00 0.00 83 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [542] 0.00 0.00 69/469 std::basic_string, std::allocator >::basic_string(char*, char*, std::allocator const&) [456] 0.00 0.00 12/20 ProtoMol::toString(ProtoMol::Vector3D const&) [623] 0.00 0.00 2/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/4 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(unsigned int) [785] ----------------------------------------------- 0.00 0.00 2/82 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1007] 0.00 0.00 2/82 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1008] 0.00 0.00 2/82 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1009] 0.00 0.00 2/82 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1010] 0.00 0.00 2/82 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1011] 0.00 0.00 2/82 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1012] 0.00 0.00 2/82 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1017] 0.00 0.00 2/82 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1018] 0.00 0.00 2/82 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1015] 0.00 0.00 2/82 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1016] 0.00 0.00 2/82 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1013] 0.00 0.00 2/82 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1014] 0.00 0.00 2/82 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1019] 0.00 0.00 2/82 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1020] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1087] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1091] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1093] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1097] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1095] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1085] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1081] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1089] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1092] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1094] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1098] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1096] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1102] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1103] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1104] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1100] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1101] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1086] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1090] 0.00 0.00 2/82 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1083] 0.00 0.00 2/82 ProtoMol::registerIntegratorExemplars() [123] 0.00 0.00 6/82 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [748] 0.00 0.00 6/82 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [749] [543] 0.0 0.00 0.00 82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1280] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1284] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1288] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1304] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1298] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1294] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1310] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1308] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1302] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1318] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1282] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1286] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1290] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1306] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1300] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1296] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1312] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1314] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1316] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1322] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1320] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1324] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1326] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1331] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1329] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1333] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1335] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1337] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1339] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1341] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1342] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1343] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1344] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1327] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1345] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1358] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1348] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1347] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1349] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1350] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1351] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1352] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1353] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1354] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1355] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1356] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1346] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1357] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1376] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1366] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1365] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1367] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1368] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1369] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1370] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1371] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1372] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1373] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1374] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1364] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1375] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1363] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1361] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1380] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1378] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1384] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1382] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1388] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1386] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [4014] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [4353] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [1267] 0.00 0.00 1/77 virtual thunk to ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [9075] 0.00 0.00 1/77 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [1278] 0.00 0.00 3/77 ProtoMol::PaulTrapExtendedForce::PaulTrapExtendedForce() [816] [544] 0.0 0.00 0.00 77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/75 ProtoMol::OutputScreen::OutputScreen() [221] 0.00 0.00 2/75 ProtoMol::ShadowHMCIntegrator::getParameters(std::vector >&) const [927] 0.00 0.00 3/75 ProtoMol::OutputDCDTrajectory::getParameters(std::vector >&) const [849] 0.00 0.00 3/75 ProtoMol::OutputFinalXYZBinPos::getParameters(std::vector >&) const [850] 0.00 0.00 3/75 ProtoMol::OutputFinalXYZPos::getParameters(std::vector >&) const [845] 0.00 0.00 3/75 ProtoMol::OutputFinalPDBPos::getParameters(std::vector >&) const [844] 0.00 0.00 3/75 ProtoMol::OutputPaulTrap::getParameters(std::vector >&) const [212] 0.00 0.00 3/75 ProtoMol::OutputPDBFramePos::getParameters(std::vector >&) const [847] 0.00 0.00 3/75 ProtoMol::OutputTemperatures::getParameters(std::vector >&) const [792] 0.00 0.00 3/75 ProtoMol::OutputXYZTrajectoryPos::getParameters(std::vector >&) const [853] 0.00 0.00 3/75 ProtoMol::OutputXYZBinTrajectoryPos::getParameters(std::vector >&) const [854] 0.00 0.00 4/75 ProtoMol::DihedralHMCIntegrator::getParameters(std::vector >&) const [1000] 0.00 0.00 6/75 ProtoMol::OutputDihedrals::getParameters(std::vector >&) const [841] 0.00 0.00 6/75 ProtoMol::OutputEnergies::getParameters(std::vector >&) const [839] 0.00 0.00 9/75 ProtoMol::OutputBSDL::getParameters(std::vector >&) const [837] 0.00 0.00 10/75 main [16] 0.00 0.00 10/75 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] [545] 0.0 0.00 0.00 75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] ----------------------------------------------- 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1279] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1281] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1283] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1285] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1325] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1287] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1289] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1303] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1305] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1297] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1299] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1328] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1293] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1295] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1319] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1301] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1321] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1330] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1362] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1309] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1307] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1317] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1323] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1360] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1311] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1379] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1377] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1313] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1383] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1381] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1315] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1387] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1385] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1332] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1334] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1336] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1338] 0.00 0.00 1/74 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1340] 0.00 0.00 5/74 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [71] 0.00 0.00 31/74 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [546] 0.0 0.00 0.00 74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 74/74 __tcf_2 [548] [547] 0.0 0.00 0.00 74 void std::__final_insertion_sort<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > > >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >) [547] ----------------------------------------------- 0.00 0.00 74/74 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] [548] 0.0 0.00 0.00 74 __tcf_2 [548] 0.00 0.00 1310/1310 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) [412] 0.00 0.00 74/74 void std::__final_insertion_sort<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > > >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >) [547] ----------------------------------------------- 0.00 0.00 1/72 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1547] 0.00 0.00 1/72 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [1561] 0.00 0.00 1/72 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1546] 0.00 0.00 1/72 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [1613] 0.00 0.00 1/72 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1591] 0.00 0.00 1/72 ProtoMol::PaulTrapExtendedForce::initialize(ProtoMol::GenericTopology const*) [1244] 0.00 0.00 6/72 ProtoMol::ElectricFieldSystemForce::getParameters(std::vector >&) const [1006] 0.00 0.00 8/72 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::getParameters(std::vector >&) const [6478] 0.00 0.00 8/72 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [6474] 0.00 0.00 12/72 ProtoMol::MagneticDipoleMirrorSystemForce::getParameters(std::vector >&) const [1105] 0.00 0.00 32/72 ProtoMol::MagneticDipoleForce::getParameters(std::vector >&) const [793] [549] 0.0 0.00 0.00 72 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [549] ----------------------------------------------- 0.00 0.00 71/71 ProtoMol::Value::operator unsigned int() const [354] [550] 0.0 0.00 0.00 71 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getConstraintType() const [550] ----------------------------------------------- 0.00 0.00 68/68 ProtoMol::Value::getDefinitionTypeString() const [48] [551] 0.0 0.00 0.00 68 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getConstraintType() const [551] ----------------------------------------------- 0.00 0.00 2/66 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1044] 0.00 0.00 2/66 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1041] 0.00 0.00 2/66 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1043] 0.00 0.00 2/66 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1037] 0.00 0.00 2/66 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1039] 0.00 0.00 2/66 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1035] 0.00 0.00 2/66 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 2/66 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1030] 0.00 0.00 2/66 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 2/66 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1026] 0.00 0.00 2/66 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 2/66 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1024] 0.00 0.00 42/66 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] [552] 0.0 0.00 0.00 66 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(ProtoMol::Value const&) [552] ----------------------------------------------- 0.00 0.00 66/66 ProtoMol::Value::set(ProtoMol::Value) [593] [553] 0.0 0.00 0.00 66 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const [553] ----------------------------------------------- 0.00 0.00 1/64 ProtoMol::Value::debug() const [770] 0.00 0.00 63/64 ProtoMol::Value::getDefinitionTypeString() const [48] [554] 0.0 0.00 0.00 64 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(std::basic_string, std::allocator >&) const [554] 0.00 0.00 64/249 ProtoMol::toString(double) [478] ----------------------------------------------- 0.00 0.00 3/63 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 12/63 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 12/63 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&, ProtoMol::Value::Undefined const*) [711] 0.00 0.00 36/63 ProtoMol::Value::getDefinitionTypeString() const [48] [555] 0.0 0.00 0.00 63 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::set(std::basic_string, std::allocator > const&) [555] ----------------------------------------------- 0.00 0.00 31/62 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> const&) [592] 0.00 0.00 31/62 std::map, std::allocator >, ProtoMol::ForceFactoryDetails::ForceType, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::operator[](std::basic_string, std::allocator > const&) [422] [556] 0.0 0.00 0.00 62 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> const&) [556] ----------------------------------------------- 0.00 0.00 60/60 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [392] [557] 0.0 0.00 0.00 60 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::TimeRep const&) [557] ----------------------------------------------- 0.00 0.00 1/57 main [16] 0.00 0.00 2/57 ProtoMol::DihedralHMCIntegrator::getParameters(std::vector >&) const [1000] 0.00 0.00 2/57 ProtoMol::EquilibriumMOLLYIntegrator::luDcmp(double (&) [4][4], int, int (&) [4], double&) const [856] 0.00 0.00 2/57 __tcf_1 [11533] 0.00 0.00 2/57 ProtoMol::ShadowHMCIntegrator::getParameters(std::vector >&) const [927] 0.00 0.00 2/57 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] 0.00 0.00 2/57 ProtoMol::Makeable::checkParameterTypes(std::vector > const&) const [1658] 0.00 0.00 3/57 ProtoMol::OutputBSDL::getParameters(std::vector >&) const [837] 0.00 0.00 3/57 ProtoMol::OutputBSDL::getIdNoAlias() const [6133] 0.00 0.00 3/57 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::lower_bound(std::basic_string, std::allocator > const&) [7832] 0.00 0.00 3/57 ProtoMol::OutputDihedrals::dihInc(std::vector >) [2476] 0.00 0.00 4/57 ProtoMol::Makeable::checkParameters(std::vector > const&) const [1115] 0.00 0.00 4/57 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 6/57 ProtoMol::OutputEnergies::getParameters(std::vector >&) const [839] 0.00 0.00 8/57 ProtoMol::operator==(ProtoMol::Value const&, ProtoMol::Value const&) [1518] 0.00 0.00 10/57 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] [558] 0.0 0.00 0.00 57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [558] ----------------------------------------------- 0.00 0.00 2/57 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] 0.00 0.00 55/57 ProtoMol::Value::getDefinitionTypeString() const [48] [559] 0.0 0.00 0.00 57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::vector >&) const [559] ----------------------------------------------- 0.00 0.00 1/57 ProtoMol::Value::debug() const [770] 0.00 0.00 56/57 ProtoMol::Value::getDefinitionTypeString() const [48] [560] 0.0 0.00 0.00 57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [560] 0.00 0.00 56/249 ProtoMol::toString(double) [478] 0.00 0.00 1/469 std::basic_string, std::allocator >::basic_string(char*, char*, std::allocator const&) [456] ----------------------------------------------- 0.00 0.00 9/56 main [16] 0.00 0.00 47/56 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [65] [561] 0.0 0.00 0.00 56 ProtoMol::Configuration::setText(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [561] 0.00 0.00 56/111 ProtoMol::Configuration::valid(std::basic_string, std::allocator > const&) const [528] 0.00 0.00 56/633 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >*) [432] 0.00 0.00 56/218 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_copy(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > > const*, std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [486] 0.00 0.00 51/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 55 ProtoMol::DCDTrajectoryWriter::open(char const*, double, unsigned int, bool) [562] 0.00 0.00 55/55 ProtoMol::ConfigurationReader::read(ProtoMol::Configuration&) [67] [562] 0.0 0.00 0.00 55+55 ProtoMol::DCDTrajectoryWriter::open(char const*, double, unsigned int, bool) [562] 55 ProtoMol::DCDTrajectoryWriter::open(char const*, double, unsigned int, bool) [562] ----------------------------------------------- 0.00 0.00 55/55 ProtoMol::Value::getDefinitionTypeString() const [48] [563] 0.0 0.00 0.00 55 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(std::basic_string, std::allocator > const&) [563] ----------------------------------------------- 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [931] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [932] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [944] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [952] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [955] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [954] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [956] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [957] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [958] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [959] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [960] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [961] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [962] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [963] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [953] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [964] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [994] 0.00 0.00 2/54 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [993] 0.00 0.00 2/54 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1009] 0.00 0.00 2/54 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1010] 0.00 0.00 2/54 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1093] 0.00 0.00 2/54 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1081] 0.00 0.00 2/54 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1094] 0.00 0.00 2/54 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1104] 0.00 0.00 2/54 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1101] 0.00 0.00 4/54 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::getParameters(std::vector >&) const [6478] [564] 0.0 0.00 0.00 54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 324/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 108/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 104/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] ----------------------------------------------- 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [933] 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [934] 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [945] 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [967] 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [966] 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [968] 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [969] 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [970] 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [971] 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [972] 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [973] 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [974] 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [975] 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [965] 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [976] 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [996] 0.00 0.00 2/52 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [995] 0.00 0.00 2/52 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1011] 0.00 0.00 2/52 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1012] 0.00 0.00 2/52 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1097] 0.00 0.00 2/52 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1089] 0.00 0.00 2/52 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1098] 0.00 0.00 2/52 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1100] 0.00 0.00 2/52 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1086] 0.00 0.00 4/52 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [977] [565] 0.0 0.00 0.00 52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 624/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 216/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 156/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 102/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 52/91 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(double) [539] 0.00 0.00 52/94 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const [534] 0.00 0.00 52/407 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [463] ----------------------------------------------- 0.00 0.00 3/51 ProtoMol::OutputDCDTrajectory::getParameters(std::vector >&) const [849] 0.00 0.00 3/51 ProtoMol::OutputDihedrals::getParameters(std::vector >&) const [841] 0.00 0.00 3/51 ProtoMol::OutputFinalXYZBinPos::getParameters(std::vector >&) const [850] 0.00 0.00 3/51 ProtoMol::OutputFinalXYZPos::getParameters(std::vector >&) const [845] 0.00 0.00 3/51 ProtoMol::OutputFinalPDBPos::getParameters(std::vector >&) const [844] 0.00 0.00 3/51 ProtoMol::OutputPDBFramePos::getParameters(std::vector >&) const [847] 0.00 0.00 3/51 ProtoMol::OutputXYZTrajectoryPos::getParameters(std::vector >&) const [853] 0.00 0.00 3/51 ProtoMol::OutputXYZBinTrajectoryPos::getParameters(std::vector >&) const [854] 0.00 0.00 27/51 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] [566] 0.0 0.00 0.00 51 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Text const&) [566] 0.00 0.00 51/10698 ProtoMol::Value::operator bool() const [359] ----------------------------------------------- 0.00 0.00 2/51 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1044] 0.00 0.00 2/51 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1041] 0.00 0.00 2/51 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1043] 0.00 0.00 2/51 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1037] 0.00 0.00 2/51 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1039] 0.00 0.00 2/51 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1035] 0.00 0.00 2/51 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 2/51 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1030] 0.00 0.00 2/51 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 2/51 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1026] 0.00 0.00 2/51 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 2/51 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1024] 0.00 0.00 2/51 ProtoMol::NoseNVTLeapfrogIntegrator::getParameters(std::vector >&) const [1022] 0.00 0.00 2/51 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Vector3DBlock const&) [861] 0.00 0.00 2/51 ProtoMol::FrictionExtendedForce::getParameters(std::vector >&) const [852] 0.00 0.00 2/51 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] 0.00 0.00 3/51 ProtoMol::Topology::getParameters(std::vector >&) const [860] 0.00 0.00 4/51 std::pair* std::__uninitialized_fill_n_aux*, unsigned int, std::pair >(std::pair*, unsigned int, std::pair const&, __false_type) [7934] 0.00 0.00 4/51 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 8/51 ProtoMol::Topology::getParameters(std::vector >&) const [700] [567] 0.0 0.00 0.00 51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] ----------------------------------------------- 0.00 0.00 1/50 ProtoMol::Makeable::checkParameters(std::vector > const&) const [1115] 0.00 0.00 2/50 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 3/50 ProtoMol::Configuration::print() const [58] 0.00 0.00 4/50 main [16] 0.00 0.00 4/50 ProtoMol::ConfigurationReader::open(char const*) [1214] 0.00 0.00 12/50 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 12/50 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 12/50 ProtoMol::Value::getDefinitionTypeString() const [48] [568] 0.0 0.00 0.00 50 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [568] ----------------------------------------------- 0.00 0.00 1/50 ProtoMol::Value::Value(std::basic_string, std::allocator > const&) [5711] 0.00 0.00 2/50 ProtoMol::BBKIntegrator::getParameters(std::vector >&) const [917] 0.00 0.00 2/50 ProtoMol::DMDLeapfrogIntegrator::getParameters(std::vector >&) const [999] 0.00 0.00 2/50 ProtoMol::LangevinImpulseIntegrator::getParameters(std::vector >&) const [1021] 0.00 0.00 2/50 ProtoMol::NormModeInt::getParameters(std::vector >&) const [915] 0.00 0.00 2/50 global constructors keyed to _ZN8ProtoMol11NormModeInt7keywordE [1782] 0.00 0.00 2/50 ProtoMol::NormModeMin::NormModeMin() [2098] 0.00 0.00 2/50 global constructors keyed to _ZN8ProtoMol17HapticSystemForce7keywordE [1825] 0.00 0.00 8/50 ProtoMol::HapticSystemForce::getParameters(std::vector >&) const [843] 0.00 0.00 27/50 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] [569] 0.0 0.00 0.00 50 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const [569] ----------------------------------------------- 0.00 0.00 2/47 ProtoMol::BBKIntegrator::getParameters(std::vector >&) const [917] 0.00 0.00 2/47 ProtoMol::DMDLeapfrogIntegrator::getParameters(std::vector >&) const [999] 0.00 0.00 2/47 ProtoMol::LangevinImpulseIntegrator::getParameters(std::vector >&) const [1021] 0.00 0.00 4/47 ProtoMol::NormModeInt::getParameters(std::vector >&) const [915] 0.00 0.00 10/47 ProtoMol::HapticSystemForce::getParameters(std::vector >&) const [843] 0.00 0.00 27/47 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] [570] 0.0 0.00 0.00 47 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(int) [570] ----------------------------------------------- 0.00 0.00 1/47 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1293] 0.00 0.00 1/47 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1295] 0.00 0.00 1/47 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1319] 0.00 0.00 1/47 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1307] 0.00 0.00 1/47 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1377] 0.00 0.00 1/47 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1381] 0.00 0.00 1/47 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1385] 0.00 0.00 1/47 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1258] 0.00 0.00 1/47 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1261] 0.00 0.00 1/47 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1262] 0.00 0.00 1/47 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] 0.00 0.00 1/47 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() [890] 0.00 0.00 2/47 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [935] 0.00 0.00 2/47 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [942] 0.00 0.00 2/47 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [936] 0.00 0.00 2/47 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [949] 0.00 0.00 2/47 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [953] 0.00 0.00 2/47 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [965] 0.00 0.00 2/47 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [980] 0.00 0.00 2/47 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [993] 0.00 0.00 2/47 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [995] 0.00 0.00 2/47 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [997] 0.00 0.00 2/47 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1013] 0.00 0.00 2/47 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1014] 0.00 0.00 2/47 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1019] 0.00 0.00 2/47 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1085] 0.00 0.00 2/47 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1102] 0.00 0.00 2/47 _fini [18] 0.00 0.00 3/47 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [571] 0.0 0.00 0.00 47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 90/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 30/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 30/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 1/47 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1704] 0.00 0.00 46/47 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [572] 0.0 0.00 0.00 47 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [572] 0.00 0.00 1/46 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [573] ----------------------------------------------- 0.00 0.00 1/46 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [572] 0.00 0.00 45/46 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1704] [573] 0.0 0.00 0.00 46 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [573] 0.00 0.00 381/382 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [468] 0.00 0.00 1/383 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [467] ----------------------------------------------- 0.00 0.00 1/46 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::Output const*> const&) [614] 0.00 0.00 22/46 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Output const*> >, std::pair, std::allocator > const, ProtoMol::Output const*> const&) [611] 0.00 0.00 23/46 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] [574] 0.0 0.00 0.00 46 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Output const*> const&) [574] 0.00 0.00 99/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 46/46 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [575] 0.0 0.00 0.00 46 __gnu_cxx::__normal_iterator > > std::__unguarded_partition<__gnu_cxx::__normal_iterator > >, int>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, int) [575] ----------------------------------------------- 0.00 0.00 2/45 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1044] 0.00 0.00 2/45 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1041] 0.00 0.00 2/45 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1043] 0.00 0.00 2/45 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1037] 0.00 0.00 2/45 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1039] 0.00 0.00 2/45 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1035] 0.00 0.00 2/45 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 2/45 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1030] 0.00 0.00 2/45 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 2/45 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1026] 0.00 0.00 2/45 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 2/45 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1024] 0.00 0.00 2/45 ProtoMol::NoseNVTLeapfrogIntegrator::getParameters(std::vector >&) const [1022] 0.00 0.00 2/45 ProtoMol::ShadowHMCIntegrator::getParameters(std::vector >&) const [927] 0.00 0.00 2/45 ProtoMol::FrictionExtendedForce::getParameters(std::vector >&) const [852] 0.00 0.00 3/45 ProtoMol::Topology::getParameters(std::vector >&) const [860] 0.00 0.00 4/45 ProtoMol::AbstractEnumType::getEnum(std::basic_string, std::allocator > const&) [727] 0.00 0.00 8/45 ProtoMol::Topology::getParameters(std::vector >&) const [700] [576] 0.0 0.00 0.00 45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] ----------------------------------------------- 0.00 0.00 1/44 ProtoMol::Topology::doMake(std::basic_string, std::allocator >&, std::vector >) const [1659] 0.00 0.00 2/44 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [281] 0.00 0.00 3/44 ProtoMol::IntegratorDefinition::print() const [118] 0.00 0.00 4/44 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 6/44 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 0.00 0.00 7/44 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [122] 0.00 0.00 21/44 main [16] [577] 0.0 0.00 0.00 44 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Value const&) [577] ----------------------------------------------- 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [940] 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [941] 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [946] 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [982] 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [981] 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [983] 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [984] 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [985] 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [986] 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [987] 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [988] 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [989] 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [990] 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [980] 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [991] 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [998] 0.00 0.00 2/42 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [997] 0.00 0.00 2/42 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1017] 0.00 0.00 2/42 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1018] 0.00 0.00 4/42 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [992] [578] 0.0 0.00 0.00 42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 504/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 176/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 126/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 122/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 42/66 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(ProtoMol::Value const&) [552] ----------------------------------------------- 0.00 0.00 1/41 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [122] 0.00 0.00 40/41 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [580] [579] 0.0 0.00 0.00 41 ProtoMol::uppercase(std::basic_string, std::allocator > const&) [579] ----------------------------------------------- 0.00 0.00 1/40 ProtoMol::Value::debug() const [770] 0.00 0.00 39/40 ProtoMol::Value::getDefinitionTypeString() const [48] [580] 0.0 0.00 0.00 40 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [580] 0.00 0.00 40/41 ProtoMol::uppercase(std::basic_string, std::allocator > const&) [579] ----------------------------------------------- 0.00 0.00 38/38 main [16] [581] 0.0 0.00 0.00 38 ProtoMol::Configuration::registerAliases(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [581] 0.00 0.00 12/633 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >*) [432] 0.00 0.00 6/218 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_copy(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > > const*, std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [486] 0.00 0.00 4/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 2/38 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) [632] 0.00 0.00 17/38 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Integrator const*> >, std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) [618] 0.00 0.00 19/38 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] [582] 0.0 0.00 0.00 38 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) [582] 0.00 0.00 79/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 1/37 main [16] 0.00 0.00 2/37 ProtoMol::HessianInt::getParameters(std::vector >&) const [913] 0.00 0.00 2/37 ProtoMol::ShadowHMCIntegrator::getParameters(std::vector >&) const [927] 0.00 0.00 3/37 ProtoMol::OutputDihedrals::getParameters(std::vector >&) const [841] 0.00 0.00 4/37 ProtoMol::DihedralHMCIntegrator::getParameters(std::vector >&) const [1000] 0.00 0.00 6/37 ProtoMol::OutputEnergies::getParameters(std::vector >&) const [839] 0.00 0.00 9/37 ProtoMol::OutputBSDL::getParameters(std::vector >&) const [837] 0.00 0.00 10/37 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] [583] 0.0 0.00 0.00 37 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(bool) [583] ----------------------------------------------- 0.00 0.00 1/37 ProtoMol::Makeable::checkParameters(std::vector > const&) const [1115] 0.00 0.00 2/37 ProtoMol::DihedralHMCIntegrator::saveValues() [3545] 0.00 0.00 2/37 ProtoMol::Makeable::checkParameterTypes(std::vector > const&) const [1658] 0.00 0.00 2/37 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 3/37 ProtoMol::OutputPDBFramePos::getParameters(std::vector >&) const [847] 0.00 0.00 27/37 ProtoMol::OutputFinalXYZBinPos::doFinalize(int) [1235] [584] 0.0 0.00 0.00 37 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(ProtoMol::Vector3D&) const [584] ----------------------------------------------- 0.00 0.00 2/36 ProtoMol::Value::debug() const [770] 0.00 0.00 34/36 ProtoMol::Value::getDefinitionTypeString() const [48] [585] 0.0 0.00 0.00 36 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::VacuumBoundaryConditions const*, ProtoMol::CubicCellManager const*) [585] 0.00 0.00 36/249 ProtoMol::toString(double) [478] ----------------------------------------------- 0.00 0.00 2/36 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [929] 0.00 0.00 2/36 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [930] 0.00 0.00 2/36 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [950] 0.00 0.00 2/36 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [949] 0.00 0.00 2/36 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [951] 0.00 0.00 2/36 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [952] 0.00 0.00 2/36 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1007] 0.00 0.00 2/36 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1008] 0.00 0.00 2/36 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1019] 0.00 0.00 2/36 ProtoMol::ElectricFieldSystemForce::getParameters(std::vector >&) const [1006] 0.00 0.00 2/36 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1087] 0.00 0.00 2/36 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1091] 0.00 0.00 2/36 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1092] 0.00 0.00 2/36 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1104] 0.00 0.00 2/36 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1100] 0.00 0.00 2/36 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1083] 0.00 0.00 4/36 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [6474] [586] 0.0 0.00 0.00 36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 108/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 36/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 34/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] ----------------------------------------------- 0.00 0.00 35/35 ProtoMol::Value::set(ProtoMol::Value) [593] [587] 0.0 0.00 0.00 35 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::clear() [587] ----------------------------------------------- 0.00 0.00 34/34 ProtoMol::Value::getDefinitionTypeString() const [48] [588] 0.0 0.00 0.00 34 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getTypeString() const [588] ----------------------------------------------- 0.00 0.00 34/34 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&, ProtoMol::Value::Undefined const*) [711] [589] 0.0 0.00 0.00 34 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getConstraintTypeString() const [589] ----------------------------------------------- 0.00 0.00 2/32 ProtoMol::DMDLeapfrogIntegrator::getParameters(std::vector >&) const [999] 0.00 0.00 3/32 ProtoMol::OutputPDBFramePos::getParameters(std::vector >&) const [847] 0.00 0.00 27/32 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] [590] 0.0 0.00 0.00 32 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [590] ----------------------------------------------- 0.00 0.00 31/31 ProtoMol::Value::getDefinitionTypeString() const [48] [591] 0.0 0.00 0.00 31 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(std::basic_string, std::allocator >&) const [591] 0.00 0.00 31/469 std::basic_string, std::allocator >::basic_string(char*, char*, std::allocator const&) [456] ----------------------------------------------- 0.00 0.00 31/31 std::map, std::allocator >, ProtoMol::ForceFactoryDetails::ForceType, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::operator[](std::basic_string, std::allocator > const&) [422] [592] 0.0 0.00 0.00 31 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> const&) [592] 0.00 0.00 31/62 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> const&) [556] ----------------------------------------------- 0.00 0.00 1/30 ProtoMol::OutputScreen::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [124] 0.00 0.00 1/30 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 0.00 0.00 1/30 ProtoMol::MCIntegrator::~MCIntegrator() [301] 0.00 0.00 3/30 ProtoMol::Output::isIdDefined(ProtoMol::Configuration const*) const [45] 0.00 0.00 24/30 main [16] [593] 0.0 0.00 0.00 30 ProtoMol::Value::set(ProtoMol::Value) [593] 0.00 0.00 771/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 771/4689 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::getTypeString() const [377] 0.00 0.00 196/1178 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [413] 0.00 0.00 196/196 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clear() [490] 0.00 0.00 196/2439 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clone() const [398] 0.00 0.00 108/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 108/1354 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [409] 0.00 0.00 89/89 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::clear() [540] 0.00 0.00 89/760 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::clone() const [429] 0.00 0.00 66/66 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const [553] 0.00 0.00 66/736 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [430] 0.00 0.00 54/248 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [479] 0.00 0.00 35/35 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::clear() [587] 0.00 0.00 35/403 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::clone() const [465] 0.00 0.00 26/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] 0.00 0.00 12/12 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const [664] 0.00 0.00 5/5 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clear() [766] 0.00 0.00 5/361 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clone() const [469] 0.00 0.00 3/3 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(int&) const [859] 0.00 0.00 2/2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const [1113] 0.00 0.00 2/12 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [665] 0.00 0.00 1/1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(unsigned int&) const [1655] 0.00 0.00 1/1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(double&) const [1654] 0.00 0.00 1/2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(unsigned int) [900] 0.00 0.00 1/1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(double&) const [1653] ----------------------------------------------- 0.00 0.00 30/30 ProtoMol::ExclusionTable::clear() [373] [594] 0.0 0.00 0.00 30 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [594] 0.00 0.00 30/30 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::insert_unique(std::_Rb_tree_iterator const, ProtoMol::ExclusionClass> >, std::pair const, ProtoMol::ExclusionClass> const&) [595] ----------------------------------------------- 1 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::insert_unique(std::_Rb_tree_iterator const, ProtoMol::ExclusionClass> >, std::pair const, ProtoMol::ExclusionClass> const&) [595] 0.00 0.00 30/30 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [594] [595] 0.0 0.00 0.00 30+1 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::insert_unique(std::_Rb_tree_iterator const, ProtoMol::ExclusionClass> >, std::pair const, ProtoMol::ExclusionClass> const&) [595] 0.00 0.00 5043/5045 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair const, ProtoMol::ExclusionClass> const&) [375] 1 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::insert_unique(std::_Rb_tree_iterator const, ProtoMol::ExclusionClass> >, std::pair const, ProtoMol::ExclusionClass> const&) [595] ----------------------------------------------- 0.00 0.00 6/30 ProtoMol::MultiGrid::MultiGrid() [835] 0.00 0.00 8/30 ProtoMol::MultiGrid::MultiGrid() [786] 0.00 0.00 8/30 ProtoMol::MultiGrid::MultiGrid() [788] 0.00 0.00 8/30 ProtoMol::MultiGrid::MultiGrid() [790] [596] 0.0 0.00 0.00 30 ProtoMol::Array* std::__uninitialized_fill_n_aux*, unsigned int, ProtoMol::Array >(ProtoMol::Array*, unsigned int, ProtoMol::Array const&, __false_type) [596] ----------------------------------------------- 0.00 0.00 1/29 main [16] 0.00 0.00 1/29 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 1/29 _fini [18] 0.00 0.00 9/29 ProtoMol::OutputFile::doRun(int) [2044] 0.00 0.00 17/29 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [597] 0.0 0.00 0.00 29 ProtoMol::OutputDihedrals::doFinalize(int) [597] 0.00 0.00 1/9 ProtoMol::OutputFile::~OutputFile() [681] ----------------------------------------------- 0.00 0.00 1/29 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1283] 0.00 0.00 1/29 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1285] 0.00 0.00 1/29 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1325] 0.00 0.00 1/29 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1328] 0.00 0.00 1/29 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1330] 0.00 0.00 1/29 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1311] 0.00 0.00 1/29 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1379] 0.00 0.00 1/29 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1377] 0.00 0.00 1/29 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1332] 0.00 0.00 1/29 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1334] 0.00 0.00 1/29 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1336] 0.00 0.00 1/29 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1338] 0.00 0.00 1/29 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1340] 0.00 0.00 1/29 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1472] 0.00 0.00 1/29 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1466] 0.00 0.00 2/29 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] 0.00 0.00 3/29 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] 0.00 0.00 4/29 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [71] 0.00 0.00 5/29 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [598] 0.0 0.00 0.00 29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] ----------------------------------------------- 0.00 0.00 1/28 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1287] 0.00 0.00 1/28 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1289] 0.00 0.00 1/28 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1313] 0.00 0.00 1/28 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1383] 0.00 0.00 1/28 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1381] 0.00 0.00 1/28 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1473] 0.00 0.00 1/28 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() [1467] 0.00 0.00 2/28 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] 0.00 0.00 2/28 _fini [18] 0.00 0.00 3/28 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] 0.00 0.00 14/28 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [599] 0.0 0.00 0.00 28 ProtoMol::CnSwitchingFunction::CnSwitchingFunction(double, double, double, double) [599] ----------------------------------------------- 0.00 0.00 1/28 ProtoMol::Value::debug() const [770] 0.00 0.00 2/28 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [5554] 0.00 0.00 3/28 ProtoMol::OutputPaulTrap::getParameters(std::vector >&) const [212] 0.00 0.00 4/28 ProtoMol::HessianInt::getParameters(std::vector >&) const [913] 0.00 0.00 18/28 ProtoMol::Value::getDefinitionTypeString() const [48] [600] 0.0 0.00 0.00 28 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(unsigned int&) const [600] ----------------------------------------------- 0.00 0.00 5/27 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [122] 0.00 0.00 22/27 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [488] [601] 0.0 0.00 0.00 27 std::basic_string, std::allocator > ProtoMol::toString(int) [601] 0.00 0.00 27/469 std::basic_string, std::allocator >::basic_string(char*, char*, std::allocator const&) [456] ----------------------------------------------- 3 ProtoMol::OutputDihedrals::getParameters(std::vector >&) const [841] 3 ProtoMol::OutputEnergies::getParameters(std::vector >&) const [839] 3 ProtoMol::OutputPaulTrap::getParameters(std::vector >&) const [212] 3 ProtoMol::OutputState::getParameters(std::vector >&) const [838] 3 ProtoMol::OutputTemperatures::getParameters(std::vector >&) const [792] 12 ProtoMol::Makeable::getParameters() const [117] [602] 0.0 0.00 0.00 27 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] 0.00 0.00 405/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 216/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 108/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 81/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 27/97 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 27/51 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Text const&) [566] 0.00 0.00 27/32 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [590] 0.00 0.00 27/47 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(int) [570] 0.00 0.00 27/91 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(double) [539] 0.00 0.00 27/407 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [463] 0.00 0.00 27/50 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const [569] 0.00 0.00 27/130 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [518] 135 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 0.00 0.00 5/27 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&, ProtoMol::Value::Undefined const*) [5708] 0.00 0.00 10/27 ProtoMol::Value::debug() const [770] 0.00 0.00 12/27 ProtoMol::Value::getDefinitionTypeString() const [48] [603] 0.0 0.00 0.00 27 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::get(std::basic_string, std::allocator >&) const [603] ----------------------------------------------- 0.00 0.00 1/27 ProtoMol::OutputCache::totalEnergy() const [6151] 0.00 0.00 26/27 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [604] 0.0 0.00 0.00 27 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, int> >, std::pair, std::allocator > const, int> const&) [604] 0.00 0.00 1/1127 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::insert_unique(std::pair, std::allocator > const, int> const&) [414] ----------------------------------------------- 0.00 0.00 1/25 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] 0.00 0.00 2/25 ProtoMol::ExternalGravitationSystemForce::getParameters(std::vector >&) const [1075] 0.00 0.00 2/25 ProtoMol::FrictionExtendedForce::getParameters(std::vector >&) const [852] 0.00 0.00 4/25 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 16/25 ProtoMol::Value::getDefinitionTypeString() const [48] [605] 0.0 0.00 0.00 25 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(std::basic_string, std::allocator > const&) [605] ----------------------------------------------- 0.00 0.00 25/25 ProtoMol::Value::operator unsigned int() const [354] [606] 0.0 0.00 0.00 25 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [606] ----------------------------------------------- 0.00 0.00 3/25 ProtoMol::OutputPaulTrap::getParameters(std::vector >&) const [212] 0.00 0.00 22/25 ProtoMol::OutputFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) const [70] [607] 0.0 0.00 0.00 25 ProtoMol::Value::Value(double) [607] ----------------------------------------------- 0.00 0.00 25/25 main [16] [608] 0.0 0.00 0.00 25 ProtoMol::Report::error(ProtoMol::Report::MyStreamer&) [608] ----------------------------------------------- 23 ProtoMol::registerOutputExemplars() [628] 0.00 0.00 1/1076 main [16] [609] 0.0 0.00 0.00 24 ProtoMol::registerTopologyExemplars() [609] 0.00 0.00 2/2 ProtoMol::GenericTopology::GenericTopology() [877] 0.00 0.00 2/3 ProtoMol::ArrayCellListStructure::ArrayCellListStructure() [817] 0.00 0.00 1/1 ProtoMol::OutputFactoryDetails::registerAllExemplarsConfiguration(ProtoMol::Configuration*) [1234] 0.00 0.00 1/6189 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_insert_aux(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [367] 0.00 0.00 1/3 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::GenericTopology const* const&) [865] 0.00 0.00 1/14 ProtoMol::PeriodicBoundaryConditions::set(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [653] 24 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 23 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) [834] 1 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [281] ----------------------------------------------- 0.00 0.00 1/24 _fini [18] 0.00 0.00 23/24 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] [610] 0.0 0.00 0.00 24 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Output const* const&) [610] 0.00 0.00 95/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 24/24 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] [611] 0.0 0.00 0.00 24 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Output const*> >, std::pair, std::allocator > const, ProtoMol::Output const*> const&) [611] 0.00 0.00 22/46 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Output const*> const&) [574] 0.00 0.00 20/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 1/23 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1303] 0.00 0.00 1/23 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1305] 0.00 0.00 1/23 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1315] 0.00 0.00 1/23 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1387] 0.00 0.00 1/23 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1385] 0.00 0.00 2/23 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] 0.00 0.00 2/23 _fini [18] 0.00 0.00 14/23 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [612] 0.0 0.00 0.00 23 ProtoMol::CmpCnCnSwitchingFunction::CmpCnCnSwitchingFunction(double, double, double, double) [612] ----------------------------------------------- 0.00 0.00 1/23 ProtoMol::Integrator::adoptMediForceModifier(ProtoMol::Modifier*) [215] 0.00 0.00 4/23 main [16] 0.00 0.00 6/23 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 6/23 ProtoMol::TimeForce::~TimeForce() [743] 0.00 0.00 6/23 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [392] [613] 0.0 0.00 0.00 23 ProtoMol::Report::MyStreamer::operator<<(short) [613] ----------------------------------------------- 0.00 0.00 23/23 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] [614] 0.0 0.00 0.00 23 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::Output const*> const&) [614] 0.00 0.00 1/46 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Output const*> const&) [574] ----------------------------------------------- 0.00 0.00 22/22 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [65] [615] 0.0 0.00 0.00 22 ProtoMol::OutputBSDL::~OutputBSDL() [615] ----------------------------------------------- 0.00 0.00 1/22 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 1/22 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 2/22 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] 0.00 0.00 8/22 ProtoMol::Value::operator bool() const [359] 0.00 0.00 10/22 ProtoMol::Value::operator unsigned int() const [354] [616] 0.0 0.00 0.00 22 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::init() [616] 0.00 0.00 1/20 ProtoMol::Integrator::~Integrator() [620] ----------------------------------------------- 0.00 0.00 22/22 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [617] 0.0 0.00 0.00 22 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Torsion const&) [617] 0.00 0.00 17488/28186 std::vector >::vector(std::vector > const&) [349] 0.00 0.00 4372/9362 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, int const&) [362] 0.00 0.00 4350/4351 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::lower_bound(std::basic_string, std::allocator > const&) [379] ----------------------------------------------- 0.00 0.00 22/22 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] [618] 0.0 0.00 0.00 22 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Integrator const*> >, std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) [618] 0.00 0.00 17/38 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) [582] 0.00 0.00 14/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 2/21 ProtoMol::Value::Value(ProtoMol::Value const&, ProtoMol::Value::Undefined const*) [496] 0.00 0.00 4/21 ProtoMol::Value::Value(ProtoMol::Value const&, ProtoMol::Value::Undefined const*) [5710] 0.00 0.00 6/21 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [742] 0.00 0.00 9/21 ProtoMol::OutputFile::OutputFile() [679] [619] 0.0 0.00 0.00 21 ProtoMol::Timer::operator+=(ProtoMol::TimeRep const&) [619] ----------------------------------------------- 0.00 0.00 1/20 ProtoMol::BSplineMOLLYIntegrator::calculateMOLLYForcesBonded() [818] 0.00 0.00 1/20 ProtoMol::CGMinimizer::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1159] 0.00 0.00 1/20 ProtoMol::DMDLeapfrogIntegrator::doHalfKickVhat() [1239] 0.00 0.00 1/20 ProtoMol::HessianInt::~HessianInt() [1149] 0.00 0.00 1/20 ProtoMol::LeapfrogIntegrator::updateBeta(double) [294] 0.00 0.00 1/20 ProtoMol::ModifierPostForceThermostat::doPrint() const [1631] 0.00 0.00 1/20 ProtoMol::NormModeMin::updtConstrainedModes(bool, double) [293] 0.00 0.00 1/20 ProtoMol::PLeapfrogIntegrator::~PLeapfrogIntegrator() [1226] 0.00 0.00 1/20 ProtoMol::PLeapfrogIntegrator::doHalfDrift() [1224] 0.00 0.00 1/20 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::init() [616] 0.00 0.00 2/20 ProtoMol::LeapfrogIntegrator::doKickdoDrift() [287] 0.00 0.00 8/20 ProtoMol::MTSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) const [694] [620] 0.0 0.00 0.00 20 ProtoMol::Integrator::~Integrator() [620] 0.00 0.00 60/162 std::vector >::operator=(std::vector > const&) [498] 0.00 0.00 1/2 ProtoMol::ShadowHMCIntegrator::ShadowHMCIntegrator(int, double, int, double, bool, double, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) [884] ----------------------------------------------- 0.00 0.00 2/20 ProtoMol::ForceGroup::getDefinition(std::vector >&) const [84] 0.00 0.00 7/20 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::IntegratorDefinition const&) [1664] 0.00 0.00 11/20 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::MakeableDefinition const&) [643] [621] 0.0 0.00 0.00 20 ProtoMol::MakeableDefinition::MakeableDefinition(ProtoMol::MakeableDefinition const&) [621] 0.00 0.00 10/10698 ProtoMol::Value::operator bool() const [359] ----------------------------------------------- 0.00 0.00 1/20 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1279] 0.00 0.00 1/20 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1281] 0.00 0.00 1/20 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1325] 0.00 0.00 1/20 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1319] 0.00 0.00 1/20 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1321] 0.00 0.00 1/20 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1323] 0.00 0.00 1/20 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] 0.00 0.00 1/20 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1259] 0.00 0.00 1/20 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1262] 0.00 0.00 1/20 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::~NonbondedCutoffForce() [1232] 0.00 0.00 1/20 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1472] 0.00 0.00 1/20 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1466] 0.00 0.00 1/20 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::getKeyword() const [10859] 0.00 0.00 3/20 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] 0.00 0.00 4/20 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [71] [622] 0.0 0.00 0.00 20 ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [622] ----------------------------------------------- 0.00 0.00 8/20 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [698] 0.00 0.00 12/20 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [542] [623] 0.0 0.00 0.00 20 ProtoMol::toString(ProtoMol::Vector3D const&) [623] 0.00 0.00 60/249 ProtoMol::toString(double) [478] 0.00 0.00 40/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] ----------------------------------------------- 0.00 0.00 5/20 main [16] 0.00 0.00 6/20 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [742] 0.00 0.00 9/20 ProtoMol::OutputFile::~OutputFile() [680] [624] 0.0 0.00 0.00 20 ProtoMol::Timer::getLapTime() const [624] ----------------------------------------------- 0.00 0.00 1/20 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 1/20 ProtoMol::OutputDihedrals::~OutputDihedrals() [1188] 0.00 0.00 1/20 _fini [18] 0.00 0.00 17/20 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [625] 0.0 0.00 0.00 20 std::vector >, std::allocator > > >::operator=(std::vector >, std::allocator > > > const&) [625] ----------------------------------------------- 0.00 0.00 19/19 ProtoMol::StandardIntegrator::initializeForces() [627] [626] 0.0 0.00 0.00 19 ProtoMol::Integrator::adoptPostStepModifier(ProtoMol::Modifier*) [626] ----------------------------------------------- 0.00 0.00 8/19 ProtoMol::MTSIntegrator::doDriftOrNextIntegrator() [689] 0.00 0.00 11/19 ProtoMol::STSIntegrator::doDrift() [288] [627] 0.0 0.00 0.00 19 ProtoMol::StandardIntegrator::initializeForces() [627] 0.00 0.00 19/19 ProtoMol::Integrator::adoptPostStepModifier(ProtoMol::Modifier*) [626] ----------------------------------------------- 18 ProtoMol::registerIntegratorExemplars() [123] 0.00 0.00 1/1076 main [16] [628] 0.0 0.00 0.00 19 ProtoMol::registerOutputExemplars() [628] 0.00 0.00 1/1 ProtoMol::OutputBSDL::view(ProtoMol::Vector3DBlock const*) const [1520] 0.00 0.00 1/1 ProtoMol::OutputDCDTrajectory::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1538] 0.00 0.00 1/1 ProtoMol::OutputDiffusion::doInitialize() [1186] 0.00 0.00 1/1 ProtoMol::OutputDihedrals::doRunCached(int) [1187] 0.00 0.00 1/1 ProtoMol::OutputEnergies::doRunCached(int) [1180] 0.00 0.00 1/1 ProtoMol::OutputFinalPDBPos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1528] 0.00 0.00 1/1 ProtoMol::OutputFinalXYZBinPos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1614] 0.00 0.00 1/1 ProtoMol::OutputFinalXYZBinVel::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1615] 0.00 0.00 1/1 ProtoMol::OutputFinalXYZPos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1529] 0.00 0.00 1/1 ProtoMol::OutputFinalXYZVel::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1530] 0.00 0.00 1/2 ProtoMol::OutputMomentum::doRunCached(int) [875] 0.00 0.00 1/1 ProtoMol::OutputPDBFramePos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1531] 0.00 0.00 1/1 ProtoMol::OutputPaulTrap::OutputPaulTrap() [1181] 0.00 0.00 1/2 ProtoMol::OutputREMExchangeRate::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1001] 0.00 0.00 1/19 ProtoMol::OutputREMHistoryFile::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [630] 0.00 0.00 1/1 ProtoMol::OutputScreen::doInitialize() [1168] 0.00 0.00 1/1 ProtoMol::OutputState::doRunCached(int) [1165] 0.00 0.00 1/1 ProtoMol::OutputXYZTrajectoryPos::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1617] 0.00 0.00 1/1 ProtoMol::OutputXYZBinTrajectoryPos::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1626] 0.00 0.00 1/1 ProtoMol::OutputXYZBinTrajectoryVel::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1627] 23 ProtoMol::registerTopologyExemplars() [609] 18 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 18 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 1 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 1 ProtoMol::OutputTemperatures::getParameters(std::vector >&) const [792] 1 ProtoMol::OutputXYZTrajectoryForce::getParameters(std::vector >&) const [798] 1 ProtoMol::OutputXYZTrajectoryVel::getParameters(std::vector >&) const [795] ----------------------------------------------- 0.00 0.00 1/19 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 2/19 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 16/19 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [629] 0.0 0.00 0.00 19 ProtoMol::OutputState::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [629] ----------------------------------------------- 0.00 0.00 1/19 ProtoMol::registerOutputExemplars() [628] 0.00 0.00 1/19 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 17/19 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [630] 0.0 0.00 0.00 19 ProtoMol::OutputREMHistoryFile::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [630] 0.00 0.00 1/9 ProtoMol::OutputFile::OutputFile() [679] ----------------------------------------------- 0.00 0.00 1/19 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 1/19 _fini [18] 0.00 0.00 17/19 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [631] 0.0 0.00 0.00 19 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::OutputState::orderParam const&) [631] ----------------------------------------------- 0.00 0.00 19/19 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] [632] 0.0 0.00 0.00 19 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) [632] 0.00 0.00 2/38 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) [582] ----------------------------------------------- 0.00 0.00 1/18 ProtoMol::OutputBSDL::view(ProtoMol::Vector3DBlock const*) const [1520] 0.00 0.00 1/18 ProtoMol::OutputDCDTrajectory::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1538] 0.00 0.00 1/18 ProtoMol::OutputPDBFramePos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1531] 0.00 0.00 1/18 ProtoMol::OutputScreen::doInitialize() [1168] 0.00 0.00 1/18 ProtoMol::OutputXYZTrajectoryForce::getParameters(std::vector >&) const [798] 0.00 0.00 1/18 ProtoMol::OutputXYZTrajectoryPos::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1617] 0.00 0.00 1/18 ProtoMol::OutputXYZTrajectoryVel::getParameters(std::vector >&) const [795] 0.00 0.00 1/18 ProtoMol::OutputXYZBinTrajectoryPos::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1626] 0.00 0.00 1/18 ProtoMol::OutputXYZBinTrajectoryVel::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1627] 0.00 0.00 9/18 ProtoMol::OutputFile::OutputFile() [679] [633] 0.0 0.00 0.00 18 global constructors keyed to _ZN8ProtoMol6Output5scopeE [633] ----------------------------------------------- 0.00 0.00 9/18 ProtoMol::OutputFile::doRun(int) [2044] 0.00 0.00 9/18 ProtoMol::OutputFile::~OutputFile() [680] [634] 0.0 0.00 0.00 18 ProtoMol::OutputFile::flushCache() [634] ----------------------------------------------- 0.00 0.00 1/18 main [16] 0.00 0.00 1/18 __tcf_1 [1127] 0.00 0.00 2/18 ProtoMol::Parallel::Parallel() [1512] 0.00 0.00 7/18 ProtoMol::Report::endr(ProtoMol::Report::MyStreamer&) [712] 0.00 0.00 7/18 global constructors keyed to _ZNK8ProtoMol6Report5debugclERNS0_10MyStreamerE [1938] [635] 0.0 0.00 0.00 18 ProtoMol::getUserName() [635] ----------------------------------------------- 0.00 0.00 1/18 main [16] 0.00 0.00 17/18 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [636] 0.0 0.00 0.00 18 ProtoMol::OutputPaulTrap::OutputPaulTrap(std::basic_string, std::allocator > const&, int, int, int, double, double, double, std::basic_string, std::allocator > const&, bool, bool) [636] 0.00 0.00 1/9 ProtoMol::OutputFile::~OutputFile() [681] ----------------------------------------------- 0.00 0.00 1/18 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 17/18 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [637] 0.0 0.00 0.00 18 ProtoMol::OutputPaulTrap::~OutputPaulTrap() [637] ----------------------------------------------- 0.00 0.00 1/18 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 17/18 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [638] 0.0 0.00 0.00 18 ProtoMol::OutputXYZTrajectoryForce::doInitialize() [638] ----------------------------------------------- 0.00 0.00 1/18 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1301] 0.00 0.00 1/18 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1321] 0.00 0.00 1/18 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1330] 0.00 0.00 1/18 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1362] 0.00 0.00 2/18 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] 0.00 0.00 2/18 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [939] 0.00 0.00 2/18 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [950] 0.00 0.00 2/18 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [955] 0.00 0.00 2/18 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [967] 0.00 0.00 2/18 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [982] 0.00 0.00 2/18 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [979] [639] 0.0 0.00 0.00 18 ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const [639] 0.00 0.00 36/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 12/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 12/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 9/18 void std::__push_heap<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int, std::pair >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int, int, std::pair) [537] 0.00 0.00 9/18 void std::__adjust_heap<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int, std::pair >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int, int, std::pair) [7863] [640] 0.0 0.00 0.00 18 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) [640] ----------------------------------------------- 0.00 0.00 1/17 main [16] 0.00 0.00 2/17 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [281] 0.00 0.00 14/17 ProtoMol::Configuration::get(std::vector > const&) const [280] [641] 0.0 0.00 0.00 17 ProtoMol::Configuration::defined(std::basic_string, std::allocator > const&) const [641] 0.00 0.00 17/111 ProtoMol::Configuration::valid(std::basic_string, std::allocator > const&) const [528] 0.00 0.00 17/10698 ProtoMol::Value::operator bool() const [359] ----------------------------------------------- 0.00 0.00 1/17 main [16] 0.00 0.00 1/17 ProtoMol::Configuration::set(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [2194] 0.00 0.00 1/17 ProtoMol::Configuration::set(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [275] 0.00 0.00 2/17 ProtoMol::PaulTrapIntegrator::PaulTrapIntegrator(double, double, double, double, double, ProtoMol::AbstractEnumType, double, std::vector > const&, std::vector > const&, ProtoMol::ForceGroup*) [2657] 0.00 0.00 2/17 ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [497] 0.00 0.00 4/17 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 6/17 ProtoMol::Value::Value(std::basic_string, std::allocator > const&) [5711] [642] 0.0 0.00 0.00 17 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getType() const [642] ----------------------------------------------- 0.00 0.00 1/17 _fini [18] 0.00 0.00 4/17 ProtoMol::ForceGroup::getDeepMetaForces() const [6110] 0.00 0.00 4/17 ProtoMol::ForceGroup::getDefinition(std::vector >&) const [84] 0.00 0.00 8/17 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [72] [643] 0.0 0.00 0.00 17 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::MakeableDefinition const&) [643] 0.00 0.00 11/20 ProtoMol::MakeableDefinition::MakeableDefinition(ProtoMol::MakeableDefinition const&) [621] ----------------------------------------------- 1 ProtoMol::File::open(char const*) [383] 1 ProtoMol::PSFReader::tryFormat() [910] 13 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] 0.00 0.00 1/11112 main [16] 0.00 0.00 1/11112 _fini [18] [644] 0.0 0.00 0.00 17 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Atom const&) [644] 0.00 0.00 3/15 ProtoMol::File::~File() [649] 1 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] ----------------------------------------------- 0.00 0.00 16/16 ProtoMol::ForceFactoryDetails::updateCache() const [44] [645] 0.0 0.00 0.00 16 ProtoMol::FactoryBase::~FactoryBase() [645] ----------------------------------------------- 0.00 0.00 1/16 ProtoMol::Topology::doMake(std::basic_string, std::allocator >&, std::vector >) const [1659] 0.00 0.00 4/16 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 11/16 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [122] [646] 0.0 0.00 0.00 16 std::basic_string, std::allocator > ProtoMol::toString(unsigned int) [646] 0.00 0.00 15/469 std::basic_string, std::allocator >::basic_string(char*, char*, std::allocator const&) [456] 0.00 0.00 6/238 ProtoMol::toString(bool) [482] ----------------------------------------------- 0.00 0.00 2/16 ProtoMol::BSplineMOLLYIntegrator::getParameters(std::vector >&) const [1002] 0.00 0.00 2/16 ProtoMol::DihedralHMCIntegrator::getParameters(std::vector >&) const [1000] 0.00 0.00 2/16 ProtoMol::NormModeInt::getParameters(std::vector >&) const [915] 0.00 0.00 4/16 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 6/16 ProtoMol::MCIntegrator::getParameters(std::vector >&) const [744] [647] 0.0 0.00 0.00 16 ProtoMol::MTSIntegrator::getParameters(std::vector >&) const [647] 0.00 0.00 48/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 16/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 16/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 1/16 _fini [18] 0.00 0.00 5/16 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 10/16 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [648] 0.0 0.00 0.00 16 std::vector >* std::__uninitialized_fill_n_aux >*, unsigned int, std::vector > >(std::vector >*, unsigned int, std::vector > const&, __false_type) [648] ----------------------------------------------- 0.00 0.00 2/15 ProtoMol::Reader::~Reader() [5754] 0.00 0.00 3/15 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [364] 0.00 0.00 3/15 ProtoMol::PAR::Dihedral::Dihedral(int, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, double, int, double) [466] 0.00 0.00 3/15 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Atom const&) [644] 0.00 0.00 4/15 std::vector >::operator=(std::vector > const&) [771] [649] 0.0 0.00 0.00 15 ProtoMol::File::~File() [649] ----------------------------------------------- 0.00 0.00 3/15 ProtoMol::MultiGrid::MultiGrid() [835] 0.00 0.00 4/15 ProtoMol::MultiGrid::MultiGrid() [786] 0.00 0.00 4/15 ProtoMol::MultiGrid::MultiGrid() [788] 0.00 0.00 4/15 ProtoMol::MultiGrid::MultiGrid() [790] [650] 0.0 0.00 0.00 15 ProtoMol::Array::resize(unsigned int const (&) [3], double const&, bool) [650] ----------------------------------------------- 0.00 0.00 4/15 ProtoMol::operator==(ProtoMol::Value const&, ProtoMol::Value const&) [1518] 0.00 0.00 11/15 ProtoMol::Value::operator=(ProtoMol::Value const&) [5722] [651] 0.0 0.00 0.00 15 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(bool&) const [651] ----------------------------------------------- 0.00 0.00 3/15 ProtoMol::MultiGrid::MultiGrid() [835] 0.00 0.00 4/15 ProtoMol::MultiGrid::MultiGrid() [786] 0.00 0.00 4/15 ProtoMol::MultiGrid::MultiGrid() [788] 0.00 0.00 4/15 ProtoMol::MultiGrid::MultiGrid() [790] [652] 0.0 0.00 0.00 15 ProtoMol::Hermite* std::__uninitialized_fill_n_aux(ProtoMol::Hermite*, unsigned int, ProtoMol::Hermite const&, __false_type) [652] ----------------------------------------------- 0.00 0.00 1/14 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1425] 0.00 0.00 1/14 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1419] 0.00 0.00 1/14 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1422] 0.00 0.00 1/14 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1413] 0.00 0.00 1/14 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1416] 0.00 0.00 1/14 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1410] 0.00 0.00 1/14 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1401] 0.00 0.00 1/14 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1404] 0.00 0.00 1/14 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1395] 0.00 0.00 1/14 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1398] 0.00 0.00 1/14 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1392] 0.00 0.00 1/14 unsigned int* std::swap_ranges(unsigned int*, unsigned int*, unsigned int*) [7851] 0.00 0.00 1/14 ProtoMol::registerTopologyExemplars() [609] 0.00 0.00 1/14 ProtoMol::PeriodicBoundaryConditions::make(std::basic_string, std::allocator >&, std::vector >) [1389] [653] 0.0 0.00 0.00 14 ProtoMol::PeriodicBoundaryConditions::set(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [653] ----------------------------------------------- 0.00 0.00 14/14 ProtoMol::ExclusionTable::resize(int) [1177] [654] 0.0 0.00 0.00 14 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::ExclusionPair const&) [654] ----------------------------------------------- 687 void std::__introsort_loop<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int>(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int) [655] 0.00 0.00 14/14 std::vector, std::allocator > >::operator=(std::vector, std::allocator > > const&) [512] [655] 0.0 0.00 0.00 14+687 void std::__introsort_loop<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int>(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int) [655] 0.00 0.00 687/687 void std::partial_sort<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > > >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >) [431] 687 void std::__introsort_loop<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int>(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int) [655] ----------------------------------------------- 0.00 0.00 6/13 ProtoMol::Value::debug() const [770] 0.00 0.00 7/13 ProtoMol::Value::Value(std::basic_string, std::allocator > const&) [5711] [656] 0.0 0.00 0.00 13 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const [656] ----------------------------------------------- 0.00 0.00 1/13 ProtoMol::Value::debug() const [770] 0.00 0.00 12/13 ProtoMol::Value::getDefinitionTypeString() const [48] [657] 0.0 0.00 0.00 13 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [657] 0.00 0.00 13/469 std::basic_string, std::allocator >::basic_string(char*, char*, std::allocator const&) [456] ----------------------------------------------- 0.00 0.00 13/13 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] [658] 0.0 0.00 0.00 13 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::clone() const [658] ----------------------------------------------- 0.00 0.00 13/13 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] [659] 0.0 0.00 0.00 13 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Dihedral const&) [659] ----------------------------------------------- 0.00 0.00 12/12 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] [660] 0.0 0.00 0.00 12 ProtoMol::Report::dohint(ProtoMol::Report::MyStreamer&) [660] ----------------------------------------------- 0.00 0.00 12/12 ProtoMol::Value::operator bool() const [359] [661] 0.0 0.00 0.00 12 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::size() const [661] ----------------------------------------------- 0.00 0.00 12/12 ProtoMol::Value::getDefinitionTypeString() const [48] [662] 0.0 0.00 0.00 12 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [662] ----------------------------------------------- 0.00 0.00 12/12 ProtoMol::Value::getDefinitionTypeString() const [48] [663] 0.0 0.00 0.00 12 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getConstraintType() const [663] ----------------------------------------------- 0.00 0.00 12/12 ProtoMol::Value::set(ProtoMol::Value) [593] [664] 0.0 0.00 0.00 12 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const [664] ----------------------------------------------- 0.00 0.00 2/12 ProtoMol::Value::set(ProtoMol::Value) [593] 0.00 0.00 10/12 ProtoMol::Value::operator bool() const [359] [665] 0.0 0.00 0.00 12 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [665] ----------------------------------------------- 0.00 0.00 12/12 ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) [103] [666] 0.0 0.00 0.00 12 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PDB::Atom const&) [666] ----------------------------------------------- 0.00 0.00 12/12 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] [667] 0.0 0.00 0.00 12 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Bond const&) [667] ----------------------------------------------- 0.00 0.00 12/12 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] [668] 0.0 0.00 0.00 12 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Angle const&) [668] ----------------------------------------------- 0.00 0.00 12/12 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [669] 0.0 0.00 0.00 12 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Atom const&) [669] ----------------------------------------------- 0.00 0.00 12/12 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [670] 0.0 0.00 0.00 12 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Bond const&) [670] ----------------------------------------------- 0.00 0.00 12/12 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [671] 0.0 0.00 0.00 12 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Angle const&) [671] ----------------------------------------------- 0.00 0.00 12/12 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] [672] 0.0 0.00 0.00 12 std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > >::_M_insert_aux(__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [672] ----------------------------------------------- 0.00 0.00 3/11 ProtoMol::Topology::getParameters(std::vector >&) const [860] 0.00 0.00 8/11 ProtoMol::Topology::getParameters(std::vector >&) const [700] [673] 0.0 0.00 0.00 11 ProtoMol::CubicCellManager::getParameters(std::vector >&) const [673] 0.00 0.00 33/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 16/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 11/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 3/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 3/11 ProtoMol::Topology::getParameters(std::vector >&) const [860] 0.00 0.00 8/11 ProtoMol::Topology::getParameters(std::vector >&) const [700] [674] 0.0 0.00 0.00 11 ProtoMol::SemiGenericTopology::getVolume(ProtoMol::Vector3DBlock const&) const [674] 0.00 0.00 2/4 ProtoMol::GenericTopology::~GenericTopology() [775] ----------------------------------------------- 0.00 0.00 2/10 main [16] 0.00 0.00 4/10 ProtoMol::TopologyFactoryDetails::TopologyFactoryDetails(ProtoMol::TopologyFactoryDetails const&) [88] 0.00 0.00 4/10 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [281] [675] 0.0 0.00 0.00 10 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::find(std::basic_string, std::allocator > const&) const [675] 0.00 0.00 30/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 10/10 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] [676] 0.0 0.00 0.00 10 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Angle const&) [676] ----------------------------------------------- 0.00 0.00 10/10 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] [677] 0.0 0.00 0.00 10 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Dihedral const&) [677] 0.00 0.00 521/893 ProtoMol::PAR::Dihedral::Dihedral(ProtoMol::PAR::Dihedral const&) [425] ----------------------------------------------- 0.00 0.00 10/10 ProtoMol::Makeable::getParameters() const [117] [678] 0.0 0.00 0.00 10 std::vector >::operator=(std::vector > const&) [678] 0.00 0.00 44/10698 ProtoMol::Value::operator bool() const [359] ----------------------------------------------- 0.00 0.00 1/9 ProtoMol::OutputDiffusion::doInitialize() [1186] 0.00 0.00 1/9 ProtoMol::OutputDihedrals::doRunCached(int) [1187] 0.00 0.00 1/9 ProtoMol::OutputEnergies::doRunCached(int) [1180] 0.00 0.00 1/9 ProtoMol::OutputMomentum::doRunCached(int) [875] 0.00 0.00 1/9 ProtoMol::OutputPaulTrap::OutputPaulTrap() [1181] 0.00 0.00 1/9 ProtoMol::OutputREMExchangeRate::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [6878] 0.00 0.00 1/9 ProtoMol::OutputREMHistoryFile::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [630] 0.00 0.00 1/9 ProtoMol::OutputState::doRunCached(int) [1165] 0.00 0.00 1/9 ProtoMol::OutputTemperatures::getParameters(std::vector >&) const [792] [679] 0.0 0.00 0.00 9 ProtoMol::OutputFile::OutputFile() [679] 0.00 0.00 9/18 global constructors keyed to _ZN8ProtoMol6Output5scopeE [633] 0.00 0.00 9/21 ProtoMol::Timer::operator+=(ProtoMol::TimeRep const&) [619] ----------------------------------------------- 0.00 0.00 9/9 ProtoMol::OutputFile::~OutputFile() [681] [680] 0.0 0.00 0.00 9 ProtoMol::OutputFile::~OutputFile() [680] 0.00 0.00 9/18 ProtoMol::OutputFile::flushCache() [634] 0.00 0.00 9/20 ProtoMol::Timer::getLapTime() const [624] 0.00 0.00 9/4020 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::TimerStatistic const&) [381] ----------------------------------------------- 0.00 0.00 1/9 ProtoMol::OutputDihedrals::doFinalize(int) [597] 0.00 0.00 1/9 ProtoMol::OutputDihedrals::~OutputDihedrals() [1188] 0.00 0.00 1/9 ProtoMol::OutputFactoryDetails::doPrint() const [59] 0.00 0.00 1/9 ProtoMol::OutputPaulTrap::OutputPaulTrap(std::basic_string, std::allocator > const&, int, int, int, double, double, double, std::basic_string, std::allocator > const&, bool, bool) [636] 0.00 0.00 1/9 ProtoMol::OutputPDBFramePos::OutputPDBFramePos(std::basic_string, std::allocator > const&, int, bool) [2621] 0.00 0.00 1/9 ProtoMol::OutputREMExchangeRate::doFinalize(int) [779] 0.00 0.00 1/9 ProtoMol::OutputREMHistoryFile::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1616] 0.00 0.00 1/9 ProtoMol::OutputState::~OutputState() [2110] 0.00 0.00 1/9 ProtoMol::OutputTemperatures::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1532] [681] 0.0 0.00 0.00 9 ProtoMol::OutputFile::~OutputFile() [681] 0.00 0.00 9/9 ProtoMol::OutputFile::~OutputFile() [680] ----------------------------------------------- 0.00 0.00 3/9 ProtoMol::OutputPaulTrap::getParameters(std::vector >&) const [212] 0.00 0.00 6/9 ProtoMol::HessianInt::getParameters(std::vector >&) const [913] [682] 0.0 0.00 0.00 9 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [682] ----------------------------------------------- 0.00 0.00 1/9 ProtoMol::PeriodicBoundaryConditions::getDefaults(ProtoMol::Vector3DBlock const&) const [1628] 0.00 0.00 2/9 ProtoMol::ElectricFieldSystemForce::getParameters(std::vector >&) const [1006] 0.00 0.00 2/9 ProtoMol::ExternalGravitationSystemForce::getParameters(std::vector >&) const [1075] 0.00 0.00 2/9 ProtoMol::ExternalMagneticFieldExtendedForce::getParameters(std::vector >&) const [1106] 0.00 0.00 2/9 ProtoMol::FrictionExtendedForce::getParameters(std::vector >&) const [852] [683] 0.0 0.00 0.00 9 ProtoMol::Value::Value(double, ProtoMol::Value::Undefined const*) [683] ----------------------------------------------- 0.00 0.00 9/9 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] [684] 0.0 0.00 0.00 9 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Bond const&) [684] ----------------------------------------------- 0.00 0.00 9/9 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] [685] 0.0 0.00 0.00 9 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Improper const&) [685] ----------------------------------------------- 5075 __gnu_cxx::__normal_iterator > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair>(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair const&, __false_type) [686] 0.00 0.00 1/9 ProtoMol::ExclusionTable::optimize() [874] 0.00 0.00 1/9 std::_Rb_tree, std::less, std::allocator >::find(ProtoMol::ExclusionPair const&) [7783] 0.00 0.00 1/9 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::lower_bound(std::pair const&) [1711] 0.00 0.00 6/9 ProtoMol::ExclusionTable::~ExclusionTable() [812] [686] 0.0 0.00 0.00 9+5075 __gnu_cxx::__normal_iterator > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair>(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair const&, __false_type) [686] 5075 __gnu_cxx::__normal_iterator > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair>(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair const&, __false_type) [686] ----------------------------------------------- 0.00 0.00 8/8 main [16] [687] 0.0 0.00 0.00 8 ProtoMol::ValueTraits, std::allocator > >::empty() [687] ----------------------------------------------- 0.00 0.00 1/8 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/8 ProtoMol::DLMCIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [810] 0.00 0.00 1/8 ProtoMol::HMCIntegrator::run(int) [1174] 0.00 0.00 1/8 ProtoMol::ShadowHMCIntegrator::~ShadowHMCIntegrator() [2799] 0.00 0.00 1/8 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 3/8 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [688] 0.0 0.00 0.00 8 ProtoMol::MCIntegrator::~MCIntegrator() [688] 0.00 0.00 3/8 ProtoMol::MTSIntegrator::doDriftOrNextIntegrator() [689] ----------------------------------------------- 0.00 0.00 1/8 ProtoMol::DihedralHMCIntegrator::run(int) [1241] 0.00 0.00 1/8 ProtoMol::ImpulseIntegrator::updateBeta(double) [1203] 0.00 0.00 1/8 ProtoMol::NormModeInt::~NormModeInt() [1162] 0.00 0.00 2/8 __tcf_0 [1125] 0.00 0.00 3/8 ProtoMol::MCIntegrator::~MCIntegrator() [688] [689] 0.0 0.00 0.00 8 ProtoMol::MTSIntegrator::doDriftOrNextIntegrator() [689] 0.00 0.00 8/19 ProtoMol::StandardIntegrator::initializeForces() [627] ----------------------------------------------- 0.00 0.00 1/8 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::IntegratorDefinition const&) [1664] 0.00 0.00 1/8 _fini [18] 0.00 0.00 6/8 ProtoMol::Integrator::getIntegratorDefinitionAll() const [283] [690] 0.0 0.00 0.00 8 ProtoMol::MakeableDefinition::~MakeableDefinition() [690] 0.00 0.00 4/14227 ProtoMol::Value::operator unsigned int() const [354] ----------------------------------------------- 0.00 0.00 1/8 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] 0.00 0.00 1/8 ProtoMol::GenericTopology::GenericTopology(double, ProtoMol::AbstractEnumType const&) [1184] 0.00 0.00 1/8 _fini [18] 0.00 0.00 2/8 ProtoMol::GenericTopology::GenericTopology() [877] 0.00 0.00 3/8 ProtoMol::GenericTopology::~GenericTopology() [775] [691] 0.0 0.00 0.00 8 ProtoMol::LennardJonesParameterTable::resize(int) [691] ----------------------------------------------- 0.00 0.00 1/8 ProtoMol::ConfigurationReader::read(ProtoMol::Configuration&) [67] 0.00 0.00 1/8 ProtoMol::PARReader::tryFormat() [226] 0.00 0.00 1/8 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] 0.00 0.00 1/8 ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) [103] 0.00 0.00 1/8 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] 0.00 0.00 3/8 ProtoMol::PDBReader::tryFormat() [282] [692] 0.0 0.00 0.00 8 ProtoMol::File::open() [692] ----------------------------------------------- 0.00 0.00 8/8 ProtoMol::PeriodicBoundaryConditions::getParameters(std::vector >&) const [697] [693] 0.0 0.00 0.00 8 ProtoMol::Value::Value(bool, ProtoMol::Value::Undefined const*) [693] ----------------------------------------------- 0.00 0.00 1/8 ProtoMol::DihedralHMCIntegrator::~DihedralHMCIntegrator() [1242] 0.00 0.00 1/8 ProtoMol::Integrator::backward() [1155] 0.00 0.00 1/8 ProtoMol::NormModeInt::vector3DBlockTOvect(ProtoMol::Vector3DBlock*, double*) [1161] 0.00 0.00 2/8 ProtoMol::ModifierAveraging::doPrint() const [920] 0.00 0.00 3/8 ProtoMol::MCIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [808] [694] 0.0 0.00 0.00 8 ProtoMol::MTSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) const [694] 0.00 0.00 8/20 ProtoMol::Integrator::~Integrator() [620] ----------------------------------------------- 0.00 0.00 1/8 ProtoMol::TimeForce::doSetParameters(std::basic_string, std::allocator >&, std::vector >) [741] 0.00 0.00 3/8 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 4/8 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [695] 0.0 0.00 0.00 8 ProtoMol::BondSystemForce::getIdNoAlias() const [695] ----------------------------------------------- 0.00 0.00 1/8 ProtoMol::TimeForce::doSetParameters(std::basic_string, std::allocator >&, std::vector >) [741] 0.00 0.00 3/8 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 4/8 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [696] 0.0 0.00 0.00 8 ProtoMol::AngleSystemForce::getIdNoAlias() const [696] ----------------------------------------------- 0.00 0.00 8/8 ProtoMol::Topology::getParameters(std::vector >&) const [700] [697] 0.0 0.00 0.00 8 ProtoMol::PeriodicBoundaryConditions::getParameters(std::vector >&) const [697] 0.00 0.00 96/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 32/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 32/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 16/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 8/8 ProtoMol::Value::Value(bool, ProtoMol::Value::Undefined const*) [693] ----------------------------------------------- 0.00 0.00 3/8 ProtoMol::Value::debug() const [770] 0.00 0.00 5/8 ProtoMol::Value::getDefinitionTypeString() const [48] [698] 0.0 0.00 0.00 8 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [698] 0.00 0.00 8/20 ProtoMol::toString(ProtoMol::Vector3D const&) [623] ----------------------------------------------- 0.00 0.00 1/8 main [16] 0.00 0.00 1/8 ProtoMol::Makeable::checkParameters(std::vector > const&) const [1115] 0.00 0.00 2/8 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 4/8 ProtoMol::Value::Value(std::basic_string, std::allocator > const&) [5711] [699] 0.0 0.00 0.00 8 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [699] ----------------------------------------------- 0.00 0.00 1/8 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [122] 0.00 0.00 2/8 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 5/8 ProtoMol::Makeable::getParameters() const [117] [700] 0.0 0.00 0.00 8 ProtoMol::Topology::getParameters(std::vector >&) const [700] 0.00 0.00 48/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 16/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 16/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 16/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 8/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 8/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 8/11 ProtoMol::SemiGenericTopology::getVolume(ProtoMol::Vector3DBlock const&) const [674] 0.00 0.00 8/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 8/8 ProtoMol::PeriodicBoundaryConditions::getParameters(std::vector >&) const [697] 0.00 0.00 8/11 ProtoMol::CubicCellManager::getParameters(std::vector >&) const [673] 0.00 0.00 8/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] 0.00 0.00 8/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] ----------------------------------------------- 0.00 0.00 8/8 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] [701] 0.0 0.00 0.00 8 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Molecule const&) [701] 0.00 0.00 135/206 ProtoMol::Molecule::Molecule(ProtoMol::Molecule const&) [489] ----------------------------------------------- 0.00 0.00 8/8 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] [702] 0.0 0.00 0.00 8 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::find(std::basic_string, std::allocator > const&) [702] 0.00 0.00 36/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 0.00 0.00 8/8 ProtoMol::MultiGrid::MultiGrid() [786] [703] 0.0 0.00 0.00 8 ProtoMol::MultiGrid::Interpolation3D* std::__uninitialized_fill_n_aux::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D>(ProtoMol::MultiGrid::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D const&, __false_type) [703] ----------------------------------------------- 0.00 0.00 8/8 ProtoMol::MultiGrid::MultiGrid() [788] [704] 0.0 0.00 0.00 8 ProtoMol::MultiGrid::Interpolation3D* std::__uninitialized_fill_n_aux::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D>(ProtoMol::MultiGrid::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D const&, __false_type) [704] ----------------------------------------------- 0.00 0.00 8/8 ProtoMol::MultiGrid::MultiGrid() [790] [705] 0.0 0.00 0.00 8 ProtoMol::MultiGrid::Interpolation3D* std::__uninitialized_fill_n_aux::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D>(ProtoMol::MultiGrid::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D const&, __false_type) [705] ----------------------------------------------- 0.00 0.00 1/7 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 1/7 _fini [18] 0.00 0.00 5/7 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [706] 0.0 0.00 0.00 7 ProtoMol::OutputDiffusion::doRunCached(int) [706] ----------------------------------------------- 0.00 0.00 1/7 _fini [18] 0.00 0.00 6/7 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] [707] 0.0 0.00 0.00 7 ProtoMol::SystemTimeForce::SystemTimeForce(ProtoMol::Force*) [707] 0.00 0.00 6/6 ProtoMol::SystemTimeForce::~SystemTimeForce() [726] ----------------------------------------------- 0.00 0.00 1/7 _fini [18] 0.00 0.00 6/7 ProtoMol::ForceGroup::~ForceGroup() [1147] [708] 0.0 0.00 0.00 7 ProtoMol::SystemTimeForce::~SystemTimeForce() [708] ----------------------------------------------- 0.00 0.00 1/7 ProtoMol::TimeForce::doSetParameters(std::basic_string, std::allocator >&, std::vector >) [741] 0.00 0.00 2/7 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 4/7 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [709] 0.0 0.00 0.00 7 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [709] ----------------------------------------------- 0.00 0.00 1/7 ProtoMol::OutputFactoryDetails::OutputFactoryDetails(ProtoMol::OutputFactoryDetails const&) [224] 0.00 0.00 2/7 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 4/7 ProtoMol::Configuration::get(std::vector > const&) const [280] [710] 0.0 0.00 0.00 7 ProtoMol::Value::Value(ProtoMol::Vector3D const&, ProtoMol::Value::Undefined const*) [710] ----------------------------------------------- 0.00 0.00 7/7 main [16] [711] 0.0 0.00 0.00 7 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&, ProtoMol::Value::Undefined const*) [711] 0.00 0.00 410/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] 0.00 0.00 151/151 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getConstraintTypeString() const [504] 0.00 0.00 121/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] 0.00 0.00 92/206 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [488] 0.00 0.00 92/92 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintTypeString() const [536] 0.00 0.00 34/34 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getConstraintTypeString() const [589] 0.00 0.00 12/63 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::set(std::basic_string, std::allocator > const&) [555] 0.00 0.00 1/6 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(bool&) const [751] 0.00 0.00 1/1 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintTypeString() const [1649] ----------------------------------------------- 0.00 0.00 7/7 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] [712] 0.0 0.00 0.00 7 ProtoMol::Report::endr(ProtoMol::Report::MyStreamer&) [712] 0.00 0.00 7/18 ProtoMol::getUserName() [635] ----------------------------------------------- 0.00 0.00 7/7 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] [713] 0.0 0.00 0.00 7 ProtoMol::ForceGroup::evaluateExtendedForces(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) const [713] ----------------------------------------------- 0.00 0.00 1/7 ProtoMol::OutputFactoryDetails::OutputFactoryDetails(ProtoMol::OutputFactoryDetails const&) [224] 0.00 0.00 1/7 ProtoMol::OutputScreen::OutputScreen() [221] 0.00 0.00 1/7 ProtoMol::OutputScreen::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [124] 0.00 0.00 1/7 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 0.00 0.00 3/7 ProtoMol::Output::isIdDefined(ProtoMol::Configuration const*) const [45] [714] 0.0 0.00 0.00 7 ProtoMol::Configuration::empty(std::basic_string, std::allocator > const&) const [714] 0.00 0.00 7/111 ProtoMol::Configuration::valid(std::basic_string, std::allocator > const&) const [528] ----------------------------------------------- 0.00 0.00 1/7 ProtoMol::TimeForce::doSetParameters(std::basic_string, std::allocator >&, std::vector >) [741] 0.00 0.00 2/7 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 4/7 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [715] 0.0 0.00 0.00 7 ProtoMol::DihedralSystemForce::getIdNoAlias() const [715] ----------------------------------------------- 0.00 0.00 1/7 ProtoMol::TimeForce::doSetParameters(std::basic_string, std::allocator >&, std::vector >) [741] 0.00 0.00 2/7 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 4/7 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [716] 0.0 0.00 0.00 7 ProtoMol::ImproperSystemForce::getIdNoAlias() const [716] ----------------------------------------------- 0.00 0.00 1/7 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 1/7 _fini [18] 0.00 0.00 5/7 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [717] 0.0 0.00 0.00 7 ProtoMol::TopologyFactoryDetails::doRegisterHelpText() const [717] ----------------------------------------------- 0.00 0.00 1/7 ProtoMol::TimeForce::doSetParameters(std::basic_string, std::allocator >&, std::vector >) [741] 0.00 0.00 2/7 ProtoMol::Makeable::getParameters() const [117] 0.00 0.00 4/7 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [718] 0.0 0.00 0.00 7 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameterSize() const [718] ----------------------------------------------- 0.00 0.00 7/7 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] [719] 0.0 0.00 0.00 7 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Improper const&) [719] ----------------------------------------------- 0.00 0.00 7/7 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] [720] 0.0 0.00 0.00 7 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Nonbonded const&) [720] ----------------------------------------------- 0.00 0.00 6/6 ProtoMol::Grid::~Grid() [736] [721] 0.0 0.00 0.00 6 global constructors keyed to _ZN8ProtoMol11FFTInternalD2Ev [721] ----------------------------------------------- 0.00 0.00 6/6 ProtoMol::Grid::Grid() [464] [722] 0.0 0.00 0.00 6 ProtoMol::FFTComplex::forward() [722] ----------------------------------------------- 0.00 0.00 6/6 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] [723] 0.0 0.00 0.00 6 ProtoMol::ForceGroup::~ForceGroup() [723] ----------------------------------------------- 0.00 0.00 1/6 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 5/6 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [724] 0.0 0.00 0.00 6 ProtoMol::OutputMomentum::OutputMomentum(std::basic_string, std::allocator > const&, int, int, int, double) [724] ----------------------------------------------- 0.00 0.00 6/6 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] [725] 0.0 0.00 0.00 6 ProtoMol::SystemTimeForce::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [725] ----------------------------------------------- 0.00 0.00 6/6 ProtoMol::SystemTimeForce::SystemTimeForce(ProtoMol::Force*) [707] [726] 0.0 0.00 0.00 6 ProtoMol::SystemTimeForce::~SystemTimeForce() [726] 0.00 0.00 6/6 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [742] ----------------------------------------------- 0.00 0.00 6/6 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] [727] 0.0 0.00 0.00 6 ProtoMol::AbstractEnumType::getEnum(std::basic_string, std::allocator > const&) [727] 0.00 0.00 12/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 2/91 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(double) [539] ----------------------------------------------- 0.00 0.00 1/6 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 5/6 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [728] 0.0 0.00 0.00 6 ProtoMol::OutputFinalXYZPos::OutputFinalXYZPos(std::basic_string, std::allocator > const&, bool) [728] ----------------------------------------------- 6 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] [729] 0.0 0.00 0.00 6 ProtoMol::ForceFactoryDetails::make(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) [729] 6 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] ----------------------------------------------- 0.00 0.00 1/6 main [16] 0.00 0.00 5/6 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [730] 0.0 0.00 0.00 6 ProtoMol::OutputFinalXYZBinVel::doFinalize(int) [730] ----------------------------------------------- 0.00 0.00 1/6 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 5/6 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [731] 0.0 0.00 0.00 6 ProtoMol::OutputREMExchangeRate::OutputREMExchangeRate(std::basic_string, std::allocator > const&, int, int, int, double) [731] ----------------------------------------------- 0.00 0.00 1/6 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 5/6 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [732] 0.0 0.00 0.00 6 ProtoMol::OutputXYZTrajectoryPos::doInitialize() [732] ----------------------------------------------- 0.00 0.00 1/6 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 5/6 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [733] 0.0 0.00 0.00 6 ProtoMol::OutputXYZTrajectoryVel::doInitialize() [733] ----------------------------------------------- 0.00 0.00 1/6 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 5/6 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [734] 0.0 0.00 0.00 6 ProtoMol::OutputXYZBinTrajectoryPos::doInitialize() [734] ----------------------------------------------- 0.00 0.00 1/6 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 5/6 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [735] 0.0 0.00 0.00 6 ProtoMol::OutputXYZBinTrajectoryVel::doInitialize() [735] ----------------------------------------------- 0.00 0.00 1/6 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1400] 0.00 0.00 1/6 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1397] 0.00 0.00 1/6 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1406] 0.00 0.00 1/6 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1403] 0.00 0.00 1/6 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1409] 0.00 0.00 1/6 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1412] [736] 0.0 0.00 0.00 6 ProtoMol::Grid::~Grid() [736] 0.00 0.00 6/6 global constructors keyed to _ZN8ProtoMol11FFTInternalD2Ev [721] ----------------------------------------------- 0.00 0.00 3/6 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::getConstraintType() const [7610] 0.00 0.00 3/6 ProtoMol::PeriodicBoundaryConditions::make(std::basic_string, std::allocator >&, std::vector >) [1389] [737] 0.0 0.00 0.00 6 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::set(double) [737] ----------------------------------------------- 0.00 0.00 6/6 ProtoMol::Value::read(std::basic_istream >&) [74] [738] 0.0 0.00 0.00 6 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::read(std::basic_istream >&) [738] ----------------------------------------------- 0.00 0.00 6/6 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [742] [739] 0.0 0.00 0.00 6 ProtoMol::TimeRep::operator-=(ProtoMol::TimeRep const&) [739] ----------------------------------------------- 0.00 0.00 1/6 ProtoMol::Parallel::setPipeSize(int) [1509] 0.00 0.00 1/6 ProtoMol::Parallel::setMode(ProtoMol::AbstractEnumType) [1511] 0.00 0.00 1/6 ProtoMol::Parallel::Parallel() [1512] 0.00 0.00 1/6 __tcf_0 [11464] 0.00 0.00 2/6 ProtoMol::Parallel::finalize() [907] [740] 0.0 0.00 0.00 6 ProtoMol::Parallel::recv(ProtoMol::Vector3DBlock*, int) [740] ----------------------------------------------- 0.00 0.00 6/6 ProtoMol::Makeable::getDefinition() const [83] [741] 0.0 0.00 0.00 6 ProtoMol::TimeForce::doSetParameters(std::basic_string, std::allocator >&, std::vector >) [741] 0.00 0.00 6/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 1/7 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameterSize() const [718] 0.00 0.00 1/7 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [709] 0.00 0.00 1/8 ProtoMol::AngleSystemForce::getIdNoAlias() const [696] 0.00 0.00 1/8 ProtoMol::BondSystemForce::getIdNoAlias() const [695] 0.00 0.00 1/7 ProtoMol::DihedralSystemForce::getIdNoAlias() const [715] 0.00 0.00 1/7 ProtoMol::ImproperSystemForce::getIdNoAlias() const [716] ----------------------------------------------- 0.00 0.00 6/6 ProtoMol::SystemTimeForce::~SystemTimeForce() [726] [742] 0.0 0.00 0.00 6 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [742] 0.00 0.00 6/21 ProtoMol::Timer::operator+=(ProtoMol::TimeRep const&) [619] 0.00 0.00 6/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/20 ProtoMol::Timer::getLapTime() const [624] 0.00 0.00 6/6 ProtoMol::TimeRep::operator-=(ProtoMol::TimeRep const&) [739] 0.00 0.00 6/469 std::basic_string, std::allocator >::basic_string(char*, char*, std::allocator const&) [456] 0.00 0.00 1/1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameterSize() const [1731] 0.00 0.00 1/3 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [823] 0.00 0.00 1/1 ProtoMol::AngleSystemForce::getKeyword() const [1526] 0.00 0.00 1/1 ProtoMol::BondSystemForce::getKeyword() const [1524] 0.00 0.00 1/1 ProtoMol::DihedralSystemForce::getKeyword() const [1534] 0.00 0.00 1/1 ProtoMol::ImproperSystemForce::getKeyword() const [1536] ----------------------------------------------- 0.00 0.00 6/6 ProtoMol::TimeForce::getParameters(std::vector >&) const [7652] [743] 0.0 0.00 0.00 6 ProtoMol::TimeForce::~TimeForce() [743] 0.00 0.00 3000/3000 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::TimeRep const&) [393] 0.00 0.00 18/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 12/3024 ProtoMol::Report::MyStreamer::operator<<(bool) [388] 0.00 0.00 12/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] 0.00 0.00 6/3016 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Timer const&) [389] 0.00 0.00 6/23 ProtoMol::Report::MyStreamer::operator<<(short) [613] 0.00 0.00 6/1058 ProtoMol::Report::recoverable(ProtoMol::Report::MyStreamer&) [418] 0.00 0.00 6/5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] 0.00 0.00 1/2 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1082] 0.00 0.00 1/2 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1084] 0.00 0.00 1/3 ProtoMol::AngleSystemForce::~AngleSystemForce() [815] 0.00 0.00 1/3 ProtoMol::BondSystemForce::~BondSystemForce() [814] 0.00 0.00 1/2 ProtoMol::DihedralSystemForce::~DihedralSystemForce() [881] 0.00 0.00 1/2 ProtoMol::ImproperSystemForce::~ImproperSystemForce() [882] ----------------------------------------------- 0.00 0.00 2/6 ProtoMol::ShadowHMCIntegrator::getParameters(std::vector >&) const [927] 0.00 0.00 4/6 ProtoMol::Makeable::getParameters() const [117] [744] 0.0 0.00 0.00 6 ProtoMol::MCIntegrator::getParameters(std::vector >&) const [744] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/16 ProtoMol::MTSIntegrator::getParameters(std::vector >&) const [647] 0.00 0.00 6/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 6/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/6 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 4/6 ProtoMol::Makeable::getParameters() const [117] [745] 0.0 0.00 0.00 6 ProtoMol::BondSystemForce::getParameters(std::vector >&) const [745] ----------------------------------------------- 0.00 0.00 2/6 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 4/6 ProtoMol::Makeable::getParameters() const [117] [746] 0.0 0.00 0.00 6 ProtoMol::AngleSystemForce::getParameters(std::vector >&) const [746] ----------------------------------------------- 0.00 0.00 1/6 main [16] 0.00 0.00 1/6 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/6 ProtoMol::registerIntegratorExemplars() [123] 0.00 0.00 2/6 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [747] 0.0 0.00 0.00 6 ProtoMol::GravitationForce::getParameters(std::vector >&) const [747] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 2/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 1/6 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 2/6 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 3/6 ProtoMol::Makeable::getParameters() const [117] [748] 0.0 0.00 0.00 6 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [748] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 6/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 1/6 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 2/6 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 3/6 ProtoMol::Makeable::getParameters() const [117] [749] 0.0 0.00 0.00 6 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [749] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 6/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 6 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] [750] 0.0 0.00 0.00 6 ProtoMol::Force::make(std::basic_string, std::allocator >&, std::vector > const&) const [750] 0.00 0.00 2/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::doMake(std::basic_string, std::allocator >&, std::vector >) const [1637] 0.00 0.00 1/1 ProtoMol::NonbondedSimpleFullSystemForce >::doMake(std::basic_string, std::allocator >&, std::vector >) const [1639] 0.00 0.00 1/1 ProtoMol::AngleSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [1527] 0.00 0.00 1/1 ProtoMol::BondSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [1525] 0.00 0.00 1/1 ProtoMol::DihedralSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [1535] 0.00 0.00 1/1 ProtoMol::ImproperSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [1537] 6 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 6 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 6 ProtoMol::Makeable::getParameters() const [117] ----------------------------------------------- 0.00 0.00 1/6 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&, ProtoMol::Value::Undefined const*) [711] 0.00 0.00 2/6 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] 0.00 0.00 3/6 ProtoMol::Value::getDefinitionTypeString() const [48] [751] 0.0 0.00 0.00 6 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(bool&) const [751] ----------------------------------------------- 0.00 0.00 1/6 ProtoMol::OutputFinalXYZBinPos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1614] 0.00 0.00 1/6 ProtoMol::OutputFinalXYZBinVel::getParameters(std::vector >&) const [851] 0.00 0.00 1/6 ProtoMol::OutputFinalXYZPos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1529] 0.00 0.00 1/6 ProtoMol::OutputFinalPDBPos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1528] 0.00 0.00 1/6 ProtoMol::OutputFinalXYZVel::doFinalize(int) [2611] 0.00 0.00 1/6 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] [752] 0.0 0.00 0.00 6 ProtoMol::Output::make(std::basic_string, std::allocator >&, std::vector > const&) const [752] ----------------------------------------------- 0.00 0.00 6/6 void std::fill<__gnu_cxx::__normal_iterator > >, ProtoMol::TimeRep>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, ProtoMol::TimeRep const&) [7942] [753] 0.0 0.00 0.00 6 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::TimeRep const&) [753] ----------------------------------------------- 0.00 0.00 6/6 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [754] 0.0 0.00 0.00 6 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::AtomType const&) [754] ----------------------------------------------- 20 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Integrator const*> >*) [755] 0.00 0.00 2/6 main [16] 0.00 0.00 4/6 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] [755] 0.0 0.00 0.00 6+20 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Integrator const*> >*) [755] 20 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Integrator const*> >*) [755] ----------------------------------------------- 3 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::GenericTopology const*> >*) [756] 0.00 0.00 2/6 main [16] 0.00 0.00 2/6 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) [1250] 0.00 0.00 2/6 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [281] [756] 0.0 0.00 0.00 6+3 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::GenericTopology const*> >*) [756] 3 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::GenericTopology const*> >*) [756] ----------------------------------------------- 151 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Force const*> >*) [757] 0.00 0.00 2/6 main [16] 0.00 0.00 4/6 ProtoMol::ForceFactoryDetails::splitForceString(std::basic_string, std::allocator > const&) const [51] [757] 0.0 0.00 0.00 6+151 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Force const*> >*) [757] 151 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Force const*> >*) [757] ----------------------------------------------- 23 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Output const*> >*) [758] 0.00 0.00 2/6 main [16] 0.00 0.00 2/6 ProtoMol::OutputFactoryDetails::makeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [1233] 0.00 0.00 2/6 ProtoMol::OutputFactoryDetails::make(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) [3484] [758] 0.0 0.00 0.00 6+23 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Output const*> >*) [758] 23 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Output const*> >*) [758] ----------------------------------------------- 0.00 0.00 6/6 ProtoMol::MultiGrid::MultiGrid() [835] [759] 0.0 0.00 0.00 6 ProtoMol::MultiGrid::Interpolation3D* std::__uninitialized_fill_n_aux::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D>(ProtoMol::MultiGrid::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D const&, __false_type) [759] ----------------------------------------------- 0.00 0.00 5/5 main [16] [760] 0.0 0.00 0.00 5 ProtoMol::WrapperMetaForce::~WrapperMetaForce() [760] 0.00 0.00 22/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 1/3 ProtoMol::BondSystemForce::~BondSystemForce() [814] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> >::~NonbondedCutoffMollyForce() [1269] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [1292] 0.00 0.00 1/3 ProtoMol::AngleSystemForce::~AngleSystemForce() [815] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> >::~NonbondedCutoffMollyForce() [1270] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [1291] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [1268] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [1359] ----------------------------------------------- 0.00 0.00 5/5 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [761] 0.0 0.00 0.00 5 ProtoMol::OutputFinalPDBPos::OutputFinalPDBPos(std::basic_string, std::allocator > const&, bool) [761] ----------------------------------------------- 0.00 0.00 5/5 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [762] 0.0 0.00 0.00 5 ProtoMol::OutputFinalXYZVel::OutputFinalXYZVel(std::basic_string, std::allocator > const&) [762] ----------------------------------------------- 1 __gnu_cxx::__normal_iterator > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput>(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput const&, __false_type) [1714] 2 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 0.00 0.00 1/1076 main [16] 0.00 0.00 1/1076 _fini [18] [763] 0.0 0.00 0.00 5 ProtoMol::IntegratorFactoryDetails::IntegratorInput::IntegratorInput(ProtoMol::IntegratorFactoryDetails::IntegratorInput const&) [763] 0.00 0.00 10/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] 1 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] ----------------------------------------------- 0.00 0.00 5/5 ProtoMol::Writer::Writer(std::_Ios_Openmode) [767] [764] 0.0 0.00 0.00 5 ProtoMol::File::~File() [764] ----------------------------------------------- 0.00 0.00 1/5 main [16] 0.00 0.00 1/5 ProtoMol::Configuration::set(std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [276] 0.00 0.00 1/5 ProtoMol::Configuration::set(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [275] 0.00 0.00 2/5 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] [765] 0.0 0.00 0.00 5 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::set(std::basic_string, std::allocator > const&) [765] ----------------------------------------------- 0.00 0.00 5/5 ProtoMol::Value::set(ProtoMol::Value) [593] [766] 0.0 0.00 0.00 5 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clear() [766] ----------------------------------------------- 0.00 0.00 1/5 ProtoMol::ConfigurationReader::read(ProtoMol::Configuration&) [67] 0.00 0.00 1/5 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] 0.00 0.00 1/5 ProtoMol::PSFReader::~PSFReader() [6034] 0.00 0.00 2/5 ProtoMol::PDBReader::~PDBReader() [909] [767] 0.0 0.00 0.00 5 ProtoMol::Writer::Writer(std::_Ios_Openmode) [767] 0.00 0.00 5/5 ProtoMol::File::~File() [764] ----------------------------------------------- 0.00 0.00 2/5 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 3/5 ProtoMol::Makeable::getParameters() const [117] [768] 0.0 0.00 0.00 5 ProtoMol::DihedralSystemForce::getParameters(std::vector >&) const [768] ----------------------------------------------- 0.00 0.00 2/5 ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [203] 0.00 0.00 3/5 ProtoMol::Makeable::getParameters() const [117] [769] 0.0 0.00 0.00 5 ProtoMol::ImproperSystemForce::getParameters(std::vector >&) const [769] ----------------------------------------------- 0.00 0.00 5/5 main [16] [770] 0.0 0.00 0.00 5 ProtoMol::Value::debug() const [770] 0.00 0.00 11/83 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [542] 0.00 0.00 10/27 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::get(std::basic_string, std::allocator >&) const [603] 0.00 0.00 6/13 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const [656] 0.00 0.00 5/1058 ProtoMol::Report::recoverable(ProtoMol::Report::MyStreamer&) [418] 0.00 0.00 3/8 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [698] 0.00 0.00 2/36 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::VacuumBoundaryConditions const*, ProtoMol::CubicCellManager const*) [585] 0.00 0.00 1/57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [560] 0.00 0.00 1/206 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [488] 0.00 0.00 1/40 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [580] 0.00 0.00 1/28 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(unsigned int&) const [600] 0.00 0.00 1/64 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(std::basic_string, std::allocator >&) const [554] 0.00 0.00 1/13 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [657] ----------------------------------------------- 0.00 0.00 1/5 ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) [103] 0.00 0.00 1/5 _fini [18] 0.00 0.00 3/5 ProtoMol::PDBReader::tryFormat() [282] [771] 0.0 0.00 0.00 5 std::vector >::operator=(std::vector > const&) [771] 0.00 0.00 4/15 ProtoMol::File::~File() [649] ----------------------------------------------- 0.00 0.00 5/5 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) [834] [772] 0.0 0.00 0.00 5 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::GenericTopology const*> >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) [772] 0.00 0.00 1/4 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) [805] ----------------------------------------------- 0.00 0.00 1/4 main [16] 0.00 0.00 1/4 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1/4 _fini [18] [773] 0.0 0.00 0.00 4 ProtoMol::HessianInt::absSort() [773] 0.00 0.00 1/3 ProtoMol::MCIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [808] ----------------------------------------------- 0.00 0.00 2/4 ProtoMol::OutputCache::~OutputCache() [1164] 0.00 0.00 2/4 ProtoMol::Integrator::Integrator(ProtoMol::ForceGroup*) [1991] [774] 0.0 0.00 0.00 4 ProtoMol::Vector3DBlock::~Vector3DBlock() [774] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::SemiGenericTopology::rescaleVolume(double) [1227] 0.00 0.00 1/4 _fini [18] 0.00 0.00 2/4 ProtoMol::SemiGenericTopology::getVolume(ProtoMol::Vector3DBlock const&) const [674] [775] 0.0 0.00 0.00 4 ProtoMol::GenericTopology::~GenericTopology() [775] 0.00 0.00 3/8 ProtoMol::LennardJonesParameterTable::resize(int) [691] 0.00 0.00 3/3 ProtoMol::ExclusionTable::~ExclusionTable() [812] ----------------------------------------------- 0.00 0.00 2/4 ProtoMol::Parallel::Parallel() [1512] 0.00 0.00 2/4 ProtoMol::Parallel::init(int&, char**&) [1510] [776] 0.0 0.00 0.00 4 ProtoMol::changeDirectory(std::basic_string, std::allocator > const&) [776] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 2/4 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] [777] 0.0 0.00 0.00 4 ProtoMol::AbstractEnumType::getPossibleValues(std::basic_string, std::allocator >) [777] ----------------------------------------------- 0.00 0.00 4/4 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [72] [778] 0.0 0.00 0.00 4 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [778] ----------------------------------------------- 0.00 0.00 1/4 main [16] 0.00 0.00 3/4 ProtoMol::Makeable::getParameters() const [117] [779] 0.0 0.00 0.00 4 ProtoMol::OutputREMExchangeRate::doFinalize(int) [779] 0.00 0.00 1/9 ProtoMol::OutputFile::~OutputFile() [681] ----------------------------------------------- 0.00 0.00 4/4 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] [780] 0.0 0.00 0.00 4 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [780] ----------------------------------------------- 0.00 0.00 1/4 _fini [18] 0.00 0.00 3/4 global constructors keyed to _ZN8ProtoMol22ArrayCellListStructureC2Ev [1861] [781] 0.0 0.00 0.00 4 ProtoMol::Array, 3u>::resize(unsigned int const (&) [3], std::pair const&, bool) [781] ----------------------------------------------- 0.00 0.00 2/4 ProtoMol::ExternalGravitationSystemForce::getParameters(std::vector >&) const [1075] 0.00 0.00 2/4 ProtoMol::FrictionExtendedForce::getParameters(std::vector >&) const [852] [782] 0.0 0.00 0.00 4 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [782] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 1/4 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 2/4 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] [783] 0.0 0.00 0.00 4 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [783] ----------------------------------------------- 0.00 0.00 4/4 ProtoMol::Value::read(std::basic_istream >&) [74] [784] 0.0 0.00 0.00 4 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [784] 0.00 0.00 4/6020 ProtoMol::toInt(std::basic_string, std::allocator > const&, int&) [368] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::NonbondedSimpleFullSystemForce >::doMake(std::basic_string, std::allocator >&, std::vector >) const [1637] 0.00 0.00 1/4 ProtoMol::NonbondedSimpleFullSystemForce >::doMake(std::basic_string, std::allocator >&, std::vector >) const [1639] 0.00 0.00 2/4 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [542] [785] 0.0 0.00 0.00 4 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(unsigned int) [785] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1435] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1437] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1439] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1441] [786] 0.0 0.00 0.00 4 ProtoMol::MultiGrid::MultiGrid() [786] 0.00 0.00 32/150 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [508] 0.00 0.00 32/120 ProtoMol::Hermite::Hermite(ProtoMol::Hermite const&) [521] 0.00 0.00 8/30 ProtoMol::Array* std::__uninitialized_fill_n_aux*, unsigned int, ProtoMol::Array >(ProtoMol::Array*, unsigned int, ProtoMol::Array const&, __false_type) [596] 0.00 0.00 8/8 ProtoMol::MultiGrid::Interpolation3D* std::__uninitialized_fill_n_aux::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D>(ProtoMol::MultiGrid::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D const&, __false_type) [703] 0.00 0.00 4/15 ProtoMol::Array::resize(unsigned int const (&) [3], double const&, bool) [650] 0.00 0.00 4/15 ProtoMol::Hermite* std::__uninitialized_fill_n_aux(ProtoMol::Hermite*, unsigned int, ProtoMol::Hermite const&, __false_type) [652] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce(unsigned int, unsigned int, unsigned int, unsigned int, double, unsigned int, unsigned int, ProtoMol::Vector3D, ProtoMol::Vector3D) [4985] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce(unsigned int, unsigned int, unsigned int, unsigned int, double, unsigned int, unsigned int, ProtoMol::Vector3D, ProtoMol::Vector3D) [4975] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce(unsigned int, unsigned int, unsigned int, unsigned int, double, unsigned int, unsigned int, ProtoMol::Vector3D, ProtoMol::Vector3D) [4965] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce(unsigned int, unsigned int, unsigned int, unsigned int, double, unsigned int, unsigned int, ProtoMol::Vector3D, ProtoMol::Vector3D) [4955] [787] 0.0 0.00 0.00 4 ProtoMol::MultiGrid::~MultiGrid() [787] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1443] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1445] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1447] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1449] [788] 0.0 0.00 0.00 4 ProtoMol::MultiGrid::MultiGrid() [788] 0.00 0.00 32/150 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [508] 0.00 0.00 32/120 ProtoMol::Hermite::Hermite(ProtoMol::Hermite const&) [521] 0.00 0.00 8/30 ProtoMol::Array* std::__uninitialized_fill_n_aux*, unsigned int, ProtoMol::Array >(ProtoMol::Array*, unsigned int, ProtoMol::Array const&, __false_type) [596] 0.00 0.00 8/8 ProtoMol::MultiGrid::Interpolation3D* std::__uninitialized_fill_n_aux::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D>(ProtoMol::MultiGrid::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D const&, __false_type) [704] 0.00 0.00 4/15 ProtoMol::Array::resize(unsigned int const (&) [3], double const&, bool) [650] 0.00 0.00 4/15 ProtoMol::Hermite* std::__uninitialized_fill_n_aux(ProtoMol::Hermite*, unsigned int, ProtoMol::Hermite const&, __false_type) [652] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce(unsigned int, unsigned int, unsigned int, unsigned int, double, unsigned int, unsigned int, ProtoMol::Vector3D, ProtoMol::Vector3D) [5025] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce(unsigned int, unsigned int, unsigned int, unsigned int, double, unsigned int, unsigned int, ProtoMol::Vector3D, ProtoMol::Vector3D) [5015] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce(unsigned int, unsigned int, unsigned int, unsigned int, double, unsigned int, unsigned int, ProtoMol::Vector3D, ProtoMol::Vector3D) [5005] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce(unsigned int, unsigned int, unsigned int, unsigned int, double, unsigned int, unsigned int, ProtoMol::Vector3D, ProtoMol::Vector3D) [4995] [789] 0.0 0.00 0.00 4 ProtoMol::MultiGrid::~MultiGrid() [789] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1451] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1453] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1455] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1457] [790] 0.0 0.00 0.00 4 ProtoMol::MultiGrid::MultiGrid() [790] 0.00 0.00 32/150 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [508] 0.00 0.00 32/120 ProtoMol::Hermite::Hermite(ProtoMol::Hermite const&) [521] 0.00 0.00 8/30 ProtoMol::Array* std::__uninitialized_fill_n_aux*, unsigned int, ProtoMol::Array >(ProtoMol::Array*, unsigned int, ProtoMol::Array const&, __false_type) [596] 0.00 0.00 8/8 ProtoMol::MultiGrid::Interpolation3D* std::__uninitialized_fill_n_aux::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D>(ProtoMol::MultiGrid::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D const&, __false_type) [705] 0.00 0.00 4/15 ProtoMol::Array::resize(unsigned int const (&) [3], double const&, bool) [650] 0.00 0.00 4/15 ProtoMol::Hermite* std::__uninitialized_fill_n_aux(ProtoMol::Hermite*, unsigned int, ProtoMol::Hermite const&, __false_type) [652] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce(unsigned int, unsigned int, unsigned int, unsigned int, double, unsigned int, unsigned int, ProtoMol::Vector3D, ProtoMol::Vector3D) [5065] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce(unsigned int, unsigned int, unsigned int, unsigned int, double, unsigned int, unsigned int, ProtoMol::Vector3D, ProtoMol::Vector3D) [5055] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce(unsigned int, unsigned int, unsigned int, unsigned int, double, unsigned int, unsigned int, ProtoMol::Vector3D, ProtoMol::Vector3D) [5045] 0.00 0.00 1/4 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce(unsigned int, unsigned int, unsigned int, unsigned int, double, unsigned int, unsigned int, ProtoMol::Vector3D, ProtoMol::Vector3D) [5035] [791] 0.0 0.00 0.00 4 ProtoMol::MultiGrid::~MultiGrid() [791] ----------------------------------------------- 1 ProtoMol::registerOutputExemplars() [628] 3 ProtoMol::Makeable::getParameters() const [117] [792] 0.0 0.00 0.00 4 ProtoMol::OutputTemperatures::getParameters(std::vector >&) const [792] 0.00 0.00 9/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 3/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 3/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 1/9 ProtoMol::OutputFile::OutputFile() [679] 3 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] ----------------------------------------------- 0.00 0.00 2/4 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1090] 0.00 0.00 2/4 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1083] [793] 0.0 0.00 0.00 4 ProtoMol::MagneticDipoleForce::getParameters(std::vector >&) const [793] 0.00 0.00 32/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 32/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 32/72 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [549] 0.00 0.00 32/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 16/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 16/10698 ProtoMol::Value::operator bool() const [359] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) [834] 0.00 0.00 1/4 ProtoMol::TopologyFactoryDetails::doPrint() const [77] 0.00 0.00 2/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [794] 0.0 0.00 0.00 4 ProtoMol::SemiGenericTopology::getDefaults(ProtoMol::Vector3DBlock const&) const [794] ----------------------------------------------- 1 ProtoMol::registerOutputExemplars() [628] 3 ProtoMol::Makeable::getParameters() const [117] [795] 0.0 0.00 0.00 4 ProtoMol::OutputXYZTrajectoryVel::getParameters(std::vector >&) const [795] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/97 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 6/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 1/18 global constructors keyed to _ZN8ProtoMol6Output5scopeE [633] 3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1546] 0.00 0.00 1/4 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [1613] 0.00 0.00 1/4 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1591] 0.00 0.00 1/4 ProtoMol::PaulTrapExtendedForce::initialize(ProtoMol::GenericTopology const*) [1244] [796] 0.0 0.00 0.00 4 ProtoMol::RangeSwitchingFunction::getParameters(std::vector >&) const [796] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1547] 0.00 0.00 1/4 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [1561] 0.00 0.00 1/4 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1591] 0.00 0.00 1/4 ProtoMol::PaulTrapExtendedForce::initialize(ProtoMol::GenericTopology const*) [1244] [797] 0.0 0.00 0.00 4 ProtoMol::RangeSwitchingFunction::getParameters(std::vector >&) const [797] ----------------------------------------------- 1 ProtoMol::registerOutputExemplars() [628] 3 ProtoMol::Makeable::getParameters() const [117] [798] 0.0 0.00 0.00 4 ProtoMol::OutputXYZTrajectoryForce::getParameters(std::vector >&) const [798] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/97 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 6/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 1/18 global constructors keyed to _ZN8ProtoMol6Output5scopeE [633] 3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 3/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [799] 0.0 0.00 0.00 4 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [799] 0.00 0.00 24/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 8/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::ForceFactoryDetails::doPrint() const [43] 0.00 0.00 3/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [800] 0.0 0.00 0.00 4 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [800] 0.00 0.00 20/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 4/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 1/4 ProtoMol::ConfigurationReader::open(char const*) [1214] 0.00 0.00 1/4 ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [62] 0.00 0.00 1/4 ProtoMol::Value::getDefinitionTypeString() const [48] [801] 0.0 0.00 0.00 4 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [801] ----------------------------------------------- 0.00 0.00 2/4 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] 0.00 0.00 2/4 ProtoMol::Value::getDefinitionTypeString() const [48] [802] 0.0 0.00 0.00 4 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(double&) const [802] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1/4 _fini [18] 0.00 0.00 2/4 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] [803] 0.0 0.00 0.00 4 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::EquilibriumMOLLYIntegrator::HydrogenBond const&) [803] ----------------------------------------------- 0.00 0.00 1/4 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/4 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 2/4 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [804] 0.0 0.00 0.00 4 std::_Rb_tree, std::_Select1st >, std::less, std::allocator > >::find(ProtoMol::BSplineMOLLYIntegrator::BondIndex const&) [804] ----------------------------------------------- 0.00 0.00 1/4 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) [1120] 0.00 0.00 1/4 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::GenericTopology const*> >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) [772] 0.00 0.00 2/4 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) [834] [805] 0.0 0.00 0.00 4 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) [805] 0.00 0.00 2/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 2418 void std::__introsort_loop<__gnu_cxx::__normal_iterator > >, int>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, int) [806] 0.00 0.00 2/4 void std::__push_heap<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int, std::pair >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int, int, std::pair) [537] 0.00 0.00 2/4 void std::partial_sort<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > > >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >) [431] [806] 0.0 0.00 0.00 4+2418 void std::__introsort_loop<__gnu_cxx::__normal_iterator > >, int>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, int) [806] 0.00 0.00 1781/1786 void std::__adjust_heap<__gnu_cxx::__normal_iterator > >, int, int>(__gnu_cxx::__normal_iterator > >, int, int, int) [404] 2418 void std::__introsort_loop<__gnu_cxx::__normal_iterator > >, int>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, int) [806] ----------------------------------------------- 0.00 0.00 3/3 ProtoMol::Makeable::getParameters() const [117] [807] 0.0 0.00 0.00 3 global constructors keyed to _ZN8ProtoMol20OutputREMHistoryFile7keywordE [807] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::DMDLeapfrogIntegrator::DMDLeapfrogIntegrator(double, int, double, double, int, ProtoMol::ForceGroup*) [297] 0.00 0.00 1/3 ProtoMol::HessianInt::absSort() [773] 0.00 0.00 1/3 ProtoMol::ShadowHMCIntegrator::saveValues() [1228] [808] 0.0 0.00 0.00 3 ProtoMol::MCIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [808] 0.00 0.00 3/8 ProtoMol::MTSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) const [694] ----------------------------------------------- 0.00 0.00 3/3 main [16] [809] 0.0 0.00 0.00 3 ProtoMol::Vector3DBlock::resize(unsigned int, ProtoMol::Vector3D) [809] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::registerIntegratorExemplars() [123] 0.00 0.00 1/3 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [810] 0.0 0.00 0.00 3 ProtoMol::DLMCIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [810] 0.00 0.00 1/8 ProtoMol::MCIntegrator::~MCIntegrator() [688] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::GenericTopology::GenericTopology(double, ProtoMol::AbstractEnumType const&) [1184] 0.00 0.00 2/3 ProtoMol::GenericTopology::GenericTopology() [877] [811] 0.0 0.00 0.00 3 ProtoMol::ExclusionTable::add(int, int, ProtoMol::ExclusionClass) [811] ----------------------------------------------- 0.00 0.00 3/3 ProtoMol::GenericTopology::~GenericTopology() [775] [812] 0.0 0.00 0.00 3 ProtoMol::ExclusionTable::~ExclusionTable() [812] 0.00 0.00 6/9 __gnu_cxx::__normal_iterator > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair>(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair const&, __false_type) [686] 0.00 0.00 2/506 ProtoMol::Report::MyStreamer::operator<<(unsigned long) [440] 0.00 0.00 2/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 1/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] ----------------------------------------------- 0.00 0.00 3/3 main [16] [813] 0.0 0.00 0.00 3 ProtoMol::randomVelocity(double, ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock*, unsigned int) [813] ----------------------------------------------- 0.00 0.00 1/3 main [16] 0.00 0.00 1/3 ProtoMol::TimeForce::~TimeForce() [743] 0.00 0.00 1/3 ProtoMol::WrapperMetaForce::~WrapperMetaForce() [760] [814] 0.0 0.00 0.00 3 ProtoMol::BondSystemForce::~BondSystemForce() [814] ----------------------------------------------- 0.00 0.00 1/3 main [16] 0.00 0.00 1/3 ProtoMol::TimeForce::~TimeForce() [743] 0.00 0.00 1/3 ProtoMol::WrapperMetaForce::~WrapperMetaForce() [760] [815] 0.0 0.00 0.00 3 ProtoMol::AngleSystemForce::~AngleSystemForce() [815] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> >::~NonbondedCutoffMollyForce() [3845] 0.00 0.00 1/3 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> >::~NonbondedCutoffMollyForce() [3855] 0.00 0.00 1/3 virtual thunk to ProtoMol::ElectricFieldSystemForce::~ElectricFieldSystemForce() [9029] [816] 0.0 0.00 0.00 3 ProtoMol::PaulTrapExtendedForce::PaulTrapExtendedForce() [816] 0.00 0.00 3/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Topology::doMake(std::basic_string, std::allocator >&, std::vector >) const [1659] 0.00 0.00 2/3 ProtoMol::registerTopologyExemplars() [609] [817] 0.0 0.00 0.00 3 ProtoMol::ArrayCellListStructure::ArrayCellListStructure() [817] 0.00 0.00 3/150 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [508] ----------------------------------------------- 0.00 0.00 1/3 main [16] 0.00 0.00 1/3 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [818] 0.0 0.00 0.00 3 ProtoMol::BSplineMOLLYIntegrator::calculateMOLLYForcesBonded() [818] 0.00 0.00 1/20 ProtoMol::Integrator::~Integrator() [620] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [819] 0.0 0.00 0.00 3 ProtoMol::ElectricFieldSystemForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) [819] ----------------------------------------------- 0.00 0.00 3/3 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [820] 0.0 0.00 0.00 3 ProtoMol::CoulombEwaldRealTableForce::CoulombEwaldRealTableForce() [820] 0.00 0.00 3/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1345] 0.00 0.00 1/3 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1357] 0.00 0.00 1/3 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1375] [821] 0.0 0.00 0.00 3 ProtoMol::CoulombEwaldRealTableForce::~CoulombEwaldRealTableForce() [821] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1345] 0.00 0.00 1/3 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1357] 0.00 0.00 1/3 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1375] [822] 0.0 0.00 0.00 3 ProtoMol::UniversalSwitchingFunction::~UniversalSwitchingFunction() [822] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 1/3 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 1/3 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [742] [823] 0.0 0.00 0.00 3 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [823] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1342] 0.00 0.00 1/3 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1354] 0.00 0.00 1/3 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1372] [824] 0.0 0.00 0.00 3 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [824] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1343] 0.00 0.00 1/3 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1355] 0.00 0.00 1/3 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1373] [825] 0.0 0.00 0.00 3 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [825] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1344] 0.00 0.00 1/3 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1356] 0.00 0.00 1/3 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1374] [826] 0.0 0.00 0.00 3 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [826] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [827] 0.0 0.00 0.00 3 ProtoMol::ExternalMagneticFieldExtendedForce::ExternalMagneticFieldExtendedForce(ProtoMol::Vector3D const&) [827] ----------------------------------------------- 0.00 0.00 3/3 ProtoMol::Reader::Reader(std::_Ios_Openmode, std::basic_string, std::allocator > const&) [833] [828] 0.0 0.00 0.00 3 ProtoMol::File::File(std::_Ios_Openmode) [828] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1/3 _fini [18] [829] 0.0 0.00 0.00 3 void ProtoMol::Force::setParameter(std::basic_string, std::allocator >&, unsigned int, int) [829] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1/3 _fini [18] [830] 0.0 0.00 0.00 3 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::init() [830] ----------------------------------------------- 0.00 0.00 3/3 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [5687] [831] 0.0 0.00 0.00 3 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::clear() [831] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [832] 0.0 0.00 0.00 3 ProtoMol::IMDElf::send_coords(ProtoMol::Vector3DBlock const&) [832] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::ConfigurationReader::~ConfigurationReader() [1215] 0.00 0.00 1/3 ProtoMol::PARReader::isKeywordCharmm28(std::basic_string, std::allocator > const&) [417] 0.00 0.00 1/3 ProtoMol::PSFReader::tryFormat() [910] [833] 0.0 0.00 0.00 3 ProtoMol::Reader::Reader(std::_Ios_Openmode, std::basic_string, std::allocator > const&) [833] 0.00 0.00 3/3 ProtoMol::File::File(std::_Ios_Openmode) [828] ----------------------------------------------- 2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) [834] 2 ProtoMol::registerTopologyExemplars() [609] 0.00 0.00 1/1076 ProtoMol::ExclusionEnum::~ExclusionEnum() [222] [834] 0.0 0.00 0.00 3+2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) [834] 0.00 0.00 20/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 5/5 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::GenericTopology const*> >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) [772] 0.00 0.00 2/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] 0.00 0.00 2/4 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) [805] 0.00 0.00 2/3 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::GenericTopology const* const&) [865] 0.00 0.00 2/2 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) [1120] 0.00 0.00 1/1011 ProtoMol::SemiGenericTopology::getBoundingbox(ProtoMol::Vector3DBlock const&, ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [419] 0.00 0.00 1/4 ProtoMol::SemiGenericTopology::getDefaults(ProtoMol::Vector3DBlock const&) const [794] 2 ProtoMol::Makeable::getParameters() const [117] 2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) [834] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1429] 0.00 0.00 1/3 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1431] 0.00 0.00 1/3 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1433] [835] 0.0 0.00 0.00 3 ProtoMol::MultiGrid::MultiGrid() [835] 0.00 0.00 24/150 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [508] 0.00 0.00 24/120 ProtoMol::Hermite::Hermite(ProtoMol::Hermite const&) [521] 0.00 0.00 6/30 ProtoMol::Array* std::__uninitialized_fill_n_aux*, unsigned int, ProtoMol::Array >(ProtoMol::Array*, unsigned int, ProtoMol::Array const&, __false_type) [596] 0.00 0.00 6/6 ProtoMol::MultiGrid::Interpolation3D* std::__uninitialized_fill_n_aux::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D>(ProtoMol::MultiGrid::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D const&, __false_type) [759] 0.00 0.00 3/15 ProtoMol::Array::resize(unsigned int const (&) [3], double const&, bool) [650] 0.00 0.00 3/15 ProtoMol::Hermite* std::__uninitialized_fill_n_aux(ProtoMol::Hermite*, unsigned int, ProtoMol::Hermite const&, __false_type) [652] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce(unsigned int, unsigned int, unsigned int, unsigned int, double, unsigned int, unsigned int, ProtoMol::Vector3D, ProtoMol::Vector3D) [4945] 0.00 0.00 1/3 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce(unsigned int, unsigned int, unsigned int, unsigned int, double, unsigned int, unsigned int, ProtoMol::Vector3D, ProtoMol::Vector3D) [4935] 0.00 0.00 1/3 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce(unsigned int, unsigned int, unsigned int, unsigned int, double, unsigned int, unsigned int, ProtoMol::Vector3D, ProtoMol::Vector3D) [4925] [836] 0.0 0.00 0.00 3 ProtoMol::MultiGrid::~MultiGrid() [836] ----------------------------------------------- 3 ProtoMol::Makeable::getParameters() const [117] [837] 0.0 0.00 0.00 3 ProtoMol::OutputBSDL::getParameters(std::vector >&) const [837] 0.00 0.00 45/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 24/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 12/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 9/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 9/37 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(bool) [583] 0.00 0.00 6/97 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 6/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] 0.00 0.00 3/57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [558] 3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 3 ProtoMol::Makeable::getParameters() const [117] [838] 0.0 0.00 0.00 3 ProtoMol::OutputState::getParameters(std::vector >&) const [838] 0.00 0.00 9/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 3/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 3 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] ----------------------------------------------- 3 ProtoMol::Makeable::getParameters() const [117] [839] 0.0 0.00 0.00 3 ProtoMol::OutputEnergies::getParameters(std::vector >&) const [839] 0.00 0.00 24/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 6/37 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(bool) [583] 0.00 0.00 6/57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [558] 0.00 0.00 3/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] 3 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 1/3 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 1/3 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [72] [840] 0.0 0.00 0.00 3 ProtoMol::BondSystemForce::getParameterSize() const [840] ----------------------------------------------- 3 ProtoMol::Makeable::getParameters() const [117] [841] 0.0 0.00 0.00 3 ProtoMol::OutputDihedrals::getParameters(std::vector >&) const [841] 0.00 0.00 36/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 21/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 6/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 6/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 3/51 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Text const&) [566] 0.00 0.00 3/37 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(bool) [583] 0.00 0.00 3/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 3 ProtoMol::OutputFile::getParameters(std::vector >&) const [602] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 1/3 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] 0.00 0.00 1/3 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [72] [842] 0.0 0.00 0.00 3 ProtoMol::AngleSystemForce::getParameterSize() const [842] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::registerForceExemplarsOther(ProtoMol::VacuumBoundaryConditions const*, ProtoMol::CubicCellManager const*) [78] 0.00 0.00 2/3 ProtoMol::Makeable::getParameters() const [117] [843] 0.0 0.00 0.00 3 ProtoMol::HapticSystemForce::getParameters(std::vector >&) const [843] 0.00 0.00 30/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 24/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 10/47 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(int) [570] 0.00 0.00 8/50 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const [569] 0.00 0.00 8/130 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [518] 0.00 0.00 6/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 3 ProtoMol::Makeable::getParameters() const [117] [844] 0.0 0.00 0.00 3 ProtoMol::OutputFinalPDBPos::getParameters(std::vector >&) const [844] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 3/97 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 3/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 3/51 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Text const&) [566] 0.00 0.00 3/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 3 ProtoMol::Makeable::getParameters() const [117] [845] 0.0 0.00 0.00 3 ProtoMol::OutputFinalXYZPos::getParameters(std::vector >&) const [845] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 3/97 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 3/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 3/51 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Text const&) [566] 0.00 0.00 3/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 3 ProtoMol::Makeable::getParameters() const [117] [846] 0.0 0.00 0.00 3 ProtoMol::OutputFinalXYZVel::getParameters(std::vector >&) const [846] 0.00 0.00 9/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 3/97 ProtoMol::Parameter::Parameter() [531] 3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 3 ProtoMol::Makeable::getParameters() const [117] [847] 0.0 0.00 0.00 3 ProtoMol::OutputPDBFramePos::getParameters(std::vector >&) const [847] 0.00 0.00 27/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 6/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 3/97 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 3/32 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [590] 0.00 0.00 3/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 3/51 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Text const&) [566] 0.00 0.00 3/37 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(ProtoMol::Vector3D&) const [584] 3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 0.00 0.00 3/3 _fini [18] [848] 0.0 0.00 0.00 3 ProtoMol::ReducedHessCoulomb::operator()(double, double, double, double, ProtoMol::Vector3D const&, ProtoMol::GenericTopology const*, int, int, double, double, ProtoMol::Matrix3by3 const&, ProtoMol::ExclusionClass) const [848] ----------------------------------------------- 3 ProtoMol::Makeable::getParameters() const [117] [849] 0.0 0.00 0.00 3 ProtoMol::OutputDCDTrajectory::getParameters(std::vector >&) const [849] 0.00 0.00 27/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 9/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 6/97 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 3/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 3/51 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Text const&) [566] 3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 3 ProtoMol::Makeable::getParameters() const [117] [850] 0.0 0.00 0.00 3 ProtoMol::OutputFinalXYZBinPos::getParameters(std::vector >&) const [850] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 3/97 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 3/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 3/51 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Text const&) [566] 0.00 0.00 3/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 3 ProtoMol::Makeable::getParameters() const [117] [851] 0.0 0.00 0.00 3 ProtoMol::OutputFinalXYZBinVel::getParameters(std::vector >&) const [851] 0.00 0.00 9/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 3/97 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 1/6 ProtoMol::Output::make(std::basic_string, std::allocator >&, std::vector > const&) const [752] 3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::registerForceExemplarsOther(ProtoMol::VacuumBoundaryConditions const*, ProtoMol::CubicCellManager const*) [78] 0.00 0.00 2/3 ProtoMol::Makeable::getParameters() const [117] [852] 0.0 0.00 0.00 3 ProtoMol::FrictionExtendedForce::getParameters(std::vector >&) const [852] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 2/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 2/9 ProtoMol::Value::Value(double, ProtoMol::Value::Undefined const*) [683] 0.00 0.00 2/4 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [782] 0.00 0.00 2/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] 0.00 0.00 2/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/25 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(std::basic_string, std::allocator > const&) [605] 0.00 0.00 2/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] ----------------------------------------------- 3 ProtoMol::Makeable::getParameters() const [117] [853] 0.0 0.00 0.00 3 ProtoMol::OutputXYZTrajectoryPos::getParameters(std::vector >&) const [853] 0.00 0.00 27/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 9/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 6/97 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 3/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 3/51 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Text const&) [566] 3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 3 ProtoMol::Makeable::getParameters() const [117] [854] 0.0 0.00 0.00 3 ProtoMol::OutputXYZBinTrajectoryPos::getParameters(std::vector >&) const [854] 0.00 0.00 27/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 9/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 6/97 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 3/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 3/51 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Text const&) [566] 3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 3 ProtoMol::Makeable::getParameters() const [117] [855] 0.0 0.00 0.00 3 ProtoMol::OutputXYZBinTrajectoryVel::getParameters(std::vector >&) const [855] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/97 ProtoMol::Parameter::Parameter() [531] 0.00 0.00 6/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1/3 _fini [18] [856] 0.0 0.00 0.00 3 ProtoMol::EquilibriumMOLLYIntegrator::luDcmp(double (&) [4][4], int, int (&) [4], double&) const [856] 0.00 0.00 2/57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [558] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 2/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [857] 0.0 0.00 0.00 3 ProtoMol::Force::makeTimeForce(ProtoMol::Force*) const [857] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Value::getDefinitionTypeString() const [48] 0.00 0.00 2/3 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&, ProtoMol::Value::Undefined const*) [5708] [858] 0.0 0.00 0.00 3 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::get(std::basic_string, std::allocator >&) const [858] ----------------------------------------------- 0.00 0.00 3/3 ProtoMol::Value::set(ProtoMol::Value) [593] [859] 0.0 0.00 0.00 3 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(int&) const [859] ----------------------------------------------- 0.00 0.00 3/3 ProtoMol::Makeable::getParameters() const [117] [860] 0.0 0.00 0.00 3 ProtoMol::Topology::getParameters(std::vector >&) const [860] 0.00 0.00 22/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 6/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 3/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 3/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 3/11 ProtoMol::SemiGenericTopology::getVolume(ProtoMol::Vector3DBlock const&) const [674] 0.00 0.00 3/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 3/11 ProtoMol::CubicCellManager::getParameters(std::vector >&) const [673] 0.00 0.00 3/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] 0.00 0.00 3/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/3 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] 0.00 0.00 1/3 _fini [18] [861] 0.0 0.00 0.00 3 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Vector3DBlock const&) [861] 0.00 0.00 2/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] 0.00 0.00 2/3 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] [862] 0.0 0.00 0.00 3 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::Value const&) [862] 0.00 0.00 3/3 __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > >(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > const&, __false_type) [869] ----------------------------------------------- 19 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [863] 0.00 0.00 1/3 main [16] 0.00 0.00 2/3 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] [863] 0.0 0.00 0.00 3+19 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [863] 19 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [863] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::Integrator::getIntegratorDefinitionAll() const [283] 0.00 0.00 1/3 ProtoMol::StandardIntegrator::calculateForces() [284] 0.00 0.00 1/3 _fini [18] [864] 0.0 0.00 0.00 3 std::_Rb_tree, std::less, std::allocator >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, ProtoMol::Integrator const* const&) [864] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::registerTopologyExemplars() [609] 0.00 0.00 2/3 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) [834] [865] 0.0 0.00 0.00 3 std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::GenericTopology const* const&) [865] 0.00 0.00 1/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] ----------------------------------------------- 2 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [866] 0.00 0.00 1/3 main [16] 0.00 0.00 1/3 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) [1250] 0.00 0.00 1/3 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [281] [866] 0.0 0.00 0.00 3+2 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [866] 2 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [866] ----------------------------------------------- 149 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [867] 0.00 0.00 1/3 main [16] 0.00 0.00 2/3 ProtoMol::ForceFactoryDetails::splitForceString(std::basic_string, std::allocator > const&) const [51] [867] 0.0 0.00 0.00 3+149 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [867] 149 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [867] ----------------------------------------------- 23 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [868] 0.00 0.00 1/3 main [16] 0.00 0.00 2/3 ProtoMol::OutputFactoryDetails::make(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) [3484] [868] 0.0 0.00 0.00 3+23 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [868] 23 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [868] ----------------------------------------------- 0.00 0.00 3/3 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::Value const&) [862] [869] 0.0 0.00 0.00 3 __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > >(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > const&, __false_type) [869] 0.00 0.00 3/10698 ProtoMol::Value::operator bool() const [359] ----------------------------------------------- 0.00 0.00 1/3 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] 0.00 0.00 2/3 ProtoMol::Configuration::get(std::vector > const&) const [280] [870] 0.0 0.00 0.00 3 ProtoMol::Value* std::__uninitialized_fill_n_aux(ProtoMol::Value*, unsigned int, ProtoMol::Value const&, __false_type) [870] 0.00 0.00 2187/23044 ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [351] 0.00 0.00 281/281 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator >, std::_Identity, std::allocator > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > > >::_M_copy(std::_Rb_tree_node, std::allocator > > const*, std::_Rb_tree_node, std::allocator > >*) [475] 0.00 0.00 9/10698 ProtoMol::Value::operator bool() const [359] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::OutputCollection::OutputCollection() [220] 0.00 0.00 1/2 ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [65] [871] 0.0 0.00 0.00 2 ProtoMol::OutputState::doFinalize(int) [871] ----------------------------------------------- 0.00 0.00 1/2 main [16] 0.00 0.00 1/2 global constructors keyed to _ZN8ProtoMol16OutputCollectionC2Ev [1820] [872] 0.0 0.00 0.00 2 ProtoMol::OutputState::~OutputState() [872] ----------------------------------------------- 0.00 0.00 2/2 _fini [18] [873] 0.0 0.00 0.00 2 ProtoMol::CompareForce::preprocess(unsigned int) [873] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] 0.00 0.00 1/2 _fini [18] [874] 0.0 0.00 0.00 2 ProtoMol::ExclusionTable::optimize() [874] 0.00 0.00 1/9 __gnu_cxx::__normal_iterator > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair>(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair const&, __false_type) [686] ----------------------------------------------- 0.00 0.00 1/2 main [16] 0.00 0.00 1/2 ProtoMol::registerOutputExemplars() [628] [875] 0.0 0.00 0.00 2 ProtoMol::OutputMomentum::doRunCached(int) [875] 0.00 0.00 1/9 ProtoMol::OutputFile::OutputFile() [679] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 1/2 _fini [18] [876] 0.0 0.00 0.00 2 ProtoMol::OutputPaulTrap::OutputPaulTrap(std::basic_string, std::allocator > const&, int, int, int, double, double, double, std::basic_string, std::allocator > const&, bool, bool) [876] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::registerTopologyExemplars() [609] [877] 0.0 0.00 0.00 2 ProtoMol::GenericTopology::GenericTopology() [877] 0.00 0.00 2/3 ProtoMol::ExclusionTable::add(int, int, ProtoMol::ExclusionClass) [811] 0.00 0.00 2/8 ProtoMol::LennardJonesParameterTable::resize(int) [691] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 1/2 _fini [18] [878] 0.0 0.00 0.00 2 ProtoMol::OutputFinalPDBPos::~OutputFinalPDBPos() [878] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 1/2 _fini [18] [879] 0.0 0.00 0.00 2 ProtoMol::OutputFinalXYZPos::~OutputFinalXYZPos() [879] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/2 _fini [18] [880] 0.0 0.00 0.00 2 ProtoMol::PaulTrapIntegrator::PaulTrapIntegrator() [880] ----------------------------------------------- 0.00 0.00 1/2 main [16] 0.00 0.00 1/2 ProtoMol::TimeForce::~TimeForce() [743] [881] 0.0 0.00 0.00 2 ProtoMol::DihedralSystemForce::~DihedralSystemForce() [881] ----------------------------------------------- 0.00 0.00 1/2 main [16] 0.00 0.00 1/2 ProtoMol::TimeForce::~TimeForce() [743] [882] 0.0 0.00 0.00 2 ProtoMol::ImproperSystemForce::~ImproperSystemForce() [882] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [883] 0.0 0.00 0.00 2 ProtoMol::PLeapfrogIntegrator::PLeapfrogIntegrator(double, ProtoMol::ForceGroup*) [883] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::registerIntegratorExemplars() [123] 0.00 0.00 1/2 ProtoMol::Integrator::~Integrator() [620] [884] 0.0 0.00 0.00 2 ProtoMol::ShadowHMCIntegrator::ShadowHMCIntegrator(int, double, int, double, bool, double, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) [884] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [110] 0.00 0.00 1/2 _fini [18] [885] 0.0 0.00 0.00 2 ProtoMol::OutputFinalXYZBinPos::~OutputFinalXYZBinPos() [885] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [886] 0.0 0.00 0.00 2 ProtoMol::DihedralHMCIntegrator::~DihedralHMCIntegrator() [886] ----------------------------------------------- 0.00 0.00 1/2 main [16] 0.00 0.00 1/2 ProtoMol::registerIntegratorExemplars() [123] [887] 0.0 0.00 0.00 2 ProtoMol::BSplineMOLLYIntegrator::~BSplineMOLLYIntegrator() [887] 0.00 0.00 1/2 __tcf_0 [1125] 0.00 0.00 1/2 ProtoMol::ModifierAveraging::doPrint() const [920] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [888] 0.0 0.00 0.00 2 ProtoMol::UniversalSwitchingFunction::UniversalSwitchingFunction() [888] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [61] 0.00 0.00 1/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [889] 0.0 0.00 0.00 2 ProtoMol::ModifierPostForceThermostat::doExecute() [889] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] [890] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() [890] 0.00 0.00 1/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1353] 0.00 0.00 1/2 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1371] [891] 0.0 0.00 0.00 2 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [891] ----------------------------------------------- 0.00 0.00 1/2 main [16] 0.00 0.00 1/2 ProtoMol::OutputCache::OutputCache() [1163] [892] 0.0 0.00 0.00 2 ProtoMol::PAR::PAR() [892] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::OutputCache::~OutputCache() [1164] 0.00 0.00 1/2 _fini [18] [893] 0.0 0.00 0.00 2 ProtoMol::PAR::~PAR() [893] ----------------------------------------------- 0.00 0.00 1/2 main [16] 0.00 0.00 1/2 ProtoMol::OutputCache::OutputCache() [1163] [894] 0.0 0.00 0.00 2 ProtoMol::PSF::PSF() [894] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Reader::Reader(std::_Ios_Openmode, std::basic_string, std::allocator > const&) [904] [895] 0.0 0.00 0.00 2 ProtoMol::File::File(std::_Ios_Openmode, std::basic_string, std::allocator > const&) [895] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::PeriodicBoundaryConditions::make(std::basic_string, std::allocator >&, std::vector >) [1389] 0.00 0.00 1/2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [430] [896] 0.0 0.00 0.00 2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(unsigned int) [896] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Value::operator unsigned int() const [354] [897] 0.0 0.00 0.00 2 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::~Holder() [897] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] [898] 0.0 0.00 0.00 2 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [898] 0.00 0.00 2/4736 std::vector >::operator=(std::vector > const&) [376] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] [899] 0.0 0.00 0.00 2 ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(std::vector > const&) [899] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::CubicCellManager::make(std::basic_string, std::allocator >&, std::vector >) [1194] 0.00 0.00 1/2 ProtoMol::Value::set(ProtoMol::Value) [593] [900] 0.0 0.00 0.00 2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(unsigned int) [900] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::CGMinimizer::getParameters(std::vector >&) const [914] [901] 0.0 0.00 0.00 2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(int) [901] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::NormModeInt::getParameters(std::vector >&) const [915] [902] 0.0 0.00 0.00 2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(double) [902] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Value::getDefinitionTypeString() const [48] [903] 0.0 0.00 0.00 2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(std::basic_string, std::allocator > const&) [903] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::PDBReader::tryFormat() [282] [904] 0.0 0.00 0.00 2 ProtoMol::Reader::Reader(std::_Ios_Openmode, std::basic_string, std::allocator > const&) [904] 0.00 0.00 2/2 ProtoMol::File::File(std::_Ios_Openmode, std::basic_string, std::allocator > const&) [895] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::toInt(std::basic_string, std::allocator > const&, int&) [368] [905] 0.0 0.00 0.00 2 ProtoMol::toUInt(std::basic_string, std::allocator > const&, unsigned int&) [905] 0.00 0.00 24770/36810 char* std::basic_string, std::allocator >::_S_construct(char const*, char const*, std::allocator const&, std::forward_iterator_tag) [347] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::BSplineMOLLYIntegrator::getParameters(std::vector >&) const [1002] [906] 0.0 0.00 0.00 2 ProtoMol::Force* ProtoMol::Makeable::copy(ProtoMol::Force*) [906] ----------------------------------------------- 0.00 0.00 1/2 main [16] 0.00 0.00 1/2 ProtoMol::Parallel::init(int&, char**&) [1510] [907] 0.0 0.00 0.00 2 ProtoMol::Parallel::finalize() [907] 0.00 0.00 2/6 ProtoMol::Parallel::recv(ProtoMol::Vector3DBlock*, int) [740] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::STSIntegrator::addModifierAfterInitialize() [2231] 0.00 0.00 1/2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [1647] [908] 0.0 0.00 0.00 2 ProtoMol::toString(std::vector > const&) [908] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::operator>>(ProtoMol::InputPosVel&, ProtoMol::Vector3DBlock&) [102] [909] 0.0 0.00 0.00 2 ProtoMol::PDBReader::~PDBReader() [909] 0.00 0.00 2/5 ProtoMol::Writer::Writer(std::_Ios_Openmode) [767] ----------------------------------------------- 1 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] 0.00 0.00 1/11112 main [16] [910] 0.0 0.00 0.00 2 ProtoMol::PSFReader::tryFormat() [910] 0.00 0.00 1/3 ProtoMol::Reader::Reader(std::_Ios_Openmode, std::basic_string, std::allocator > const&) [833] 1 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Atom const&) [644] ----------------------------------------------- 0.00 0.00 2/2 main [16] [911] 0.0 0.00 0.00 2 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Vector3D const&) [911] 0.00 0.00 8/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 6/5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] ----------------------------------------------- 0.00 0.00 2/2 main [16] [912] 0.0 0.00 0.00 2 ProtoMol::operator>>(ProtoMol::InputPosVel&, ProtoMol::XYZ&) [912] ----------------------------------------------- 2 ProtoMol::Makeable::getParameters() const [117] [913] 0.0 0.00 0.00 2 ProtoMol::HessianInt::getParameters(std::vector >&) const [913] 0.00 0.00 24/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 20/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 6/9 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [682] 0.00 0.00 4/28 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(unsigned int&) const [600] 0.00 0.00 4/85 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [541] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/37 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(bool) [583] 0.00 0.00 2/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] 2 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] ----------------------------------------------- 2 ProtoMol::Makeable::getParameters() const [117] [914] 0.0 0.00 0.00 2 ProtoMol::CGMinimizer::getParameters(std::vector >&) const [914] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 16/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/91 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(double) [539] 0.00 0.00 4/94 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const [534] 0.00 0.00 4/407 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [463] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(int) [901] 2 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [915] 0.0 0.00 0.00 2 ProtoMol::NormModeInt::getParameters(std::vector >&) const [915] 0.00 0.00 30/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 28/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 6/130 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [518] 0.00 0.00 4/91 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(double) [539] 0.00 0.00 4/47 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(int) [570] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 4/94 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const [534] 0.00 0.00 2/16 ProtoMol::MTSIntegrator::getParameters(std::vector >&) const [647] 0.00 0.00 2/2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(double) [902] 0.00 0.00 2/50 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const [569] 0.00 0.00 2/407 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [463] ----------------------------------------------- 2 ProtoMol::Makeable::getParameters() const [117] [916] 0.0 0.00 0.00 2 ProtoMol::NormModeMin::getParameters(std::vector >&) const [916] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/91 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(double) [539] 0.00 0.00 2/94 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const [534] 0.00 0.00 2/407 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [463] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 2 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] ----------------------------------------------- 2 ProtoMol::Makeable::getParameters() const [117] [917] 0.0 0.00 0.00 2 ProtoMol::BBKIntegrator::getParameters(std::vector >&) const [917] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/47 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(int) [570] 0.00 0.00 2/50 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const [569] 0.00 0.00 2/130 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [518] 2 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [122] 0.00 0.00 1/2 ProtoMol::PeriodicBoundaryConditions::getDefaults(ProtoMol::Vector3DBlock const&) const [1628] [918] 0.0 0.00 0.00 2 ProtoMol::Vector3DBlock::boundingbox(ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [918] ----------------------------------------------- 0.00 0.00 2/2 _fini [18] [919] 0.0 0.00 0.00 2 ProtoMol::CubicCellManager::initialize(ProtoMol::ArrayCellListStructure&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, bool) const [919] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::BSplineMOLLYIntegrator::~BSplineMOLLYIntegrator() [887] 0.00 0.00 1/2 ProtoMol::EquilibriumMOLLYIntegrator::~EquilibriumMOLLYIntegrator() [1277] [920] 0.0 0.00 0.00 2 ProtoMol::ModifierAveraging::doPrint() const [920] 0.00 0.00 2/8 ProtoMol::MTSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) const [694] ----------------------------------------------- 0.00 0.00 2/2 _fini [18] [921] 0.0 0.00 0.00 2 ProtoMol::C2SwitchingFunction::hessian(ProtoMol::Vector3D const&, double) const [921] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 1/2 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] [922] 0.0 0.00 0.00 2 ProtoMol::DihedralSystemForce::getParameterSize() const [922] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 1/2 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] [923] 0.0 0.00 0.00 2 ProtoMol::ImproperSystemForce::getParameterSize() const [923] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [5117] 0.00 0.00 1/2 ProtoMol::NonbondedSimpleFullSystemForce >::getKeyword() const [7244] [924] 0.0 0.00 0.00 2 ProtoMol::MagneticDipoleForce::operator()(double&, double&, double, double, ProtoMol::Vector3D&, ProtoMol::GenericTopology const*, int, int, ProtoMol::ExclusionClass) const [924] ----------------------------------------------- 2 ProtoMol::Makeable::getParameters() const [117] [925] 0.0 0.00 0.00 2 ProtoMol::NPTVerletIntegrator::getParameters(std::vector >&) const [925] 0.00 0.00 30/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 10/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 10/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 6/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 2 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] ----------------------------------------------- 0.00 0.00 1/2 main [16] 0.00 0.00 1/2 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [122] [926] 0.0 0.00 0.00 2 ProtoMol::SemiGenericTopology::checkMoleculePairDistances(ProtoMol::Vector3DBlock const&) const [926] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [927] 0.0 0.00 0.00 2 ProtoMol::ShadowHMCIntegrator::getParameters(std::vector >&) const [927] 0.00 0.00 24/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 16/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 4/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/6 ProtoMol::MCIntegrator::getParameters(std::vector >&) const [744] 0.00 0.00 2/2 ProtoMol::Value::getString() const [1114] 0.00 0.00 2/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 2/37 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(bool) [583] 0.00 0.00 2/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 2/57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [558] 0.00 0.00 2/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [72] [928] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const [928] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [929] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [929] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [930] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [930] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [931] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [931] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [932] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [932] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [933] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [933] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [934] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [934] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [935] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [935] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [936] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [936] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [937] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [937] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [938] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [938] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [939] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [939] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/18 ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const [639] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [940] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [940] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [941] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [941] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [942] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [942] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [943] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [943] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [944] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [944] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [945] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [945] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [946] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [946] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [947] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [947] 0.00 0.00 8/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPrefixId() [480] 0.00 0.00 2/238 ProtoMol::NoConstraint::getPostfixId() [481] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [948] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [948] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [949] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [949] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 2/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [950] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [950] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 2/18 ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const [639] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [951] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [951] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [952] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [952] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [953] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [953] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [954] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [954] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [955] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [955] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/18 ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const [639] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [956] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [956] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [957] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [957] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [958] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [958] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [959] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [959] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [960] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [960] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 6/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [961] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [961] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 6/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [962] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [962] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 6/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [963] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [963] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 6/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [964] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [964] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [965] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [965] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [966] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [966] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [967] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [967] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/18 ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const [639] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [968] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [968] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [969] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [969] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [970] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [970] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [971] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [971] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [972] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [972] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 10/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 6/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [973] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [973] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 6/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [974] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [974] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 6/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [975] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [975] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 6/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [976] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [976] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [977] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [977] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [978] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [978] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [979] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [979] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/18 ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const [639] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [980] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [980] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [981] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [981] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [982] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [982] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/18 ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const [639] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [983] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [983] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [984] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [984] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [985] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [985] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [986] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [986] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [987] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [987] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 10/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 6/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [988] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [988] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 6/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [989] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [989] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 6/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [990] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [990] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 6/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [991] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [991] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [992] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [992] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [993] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [993] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [994] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [994] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [995] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [995] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [996] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [996] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [997] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [997] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [998] 0.0 0.00 0.00 2 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [998] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 2 ProtoMol::Makeable::getParameters() const [117] [999] 0.0 0.00 0.00 2 ProtoMol::DMDLeapfrogIntegrator::getParameters(std::vector >&) const [999] 0.00 0.00 24/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 12/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 6/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 4/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 2/47 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(int) [570] 0.00 0.00 2/32 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [590] 0.00 0.00 2/50 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const [569] 0.00 0.00 2/130 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [518] 2 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1000] 0.0 0.00 0.00 2 ProtoMol::DihedralHMCIntegrator::getParameters(std::vector >&) const [1000] 0.00 0.00 30/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 16/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 6/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 6/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 4/75 ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [545] 0.00 0.00 4/37 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(bool) [583] 0.00 0.00 2/16 ProtoMol::MTSIntegrator::getParameters(std::vector >&) const [647] 0.00 0.00 2/57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [558] 0.00 0.00 2/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] ----------------------------------------------- 0.00 0.00 1/2 main [16] 0.00 0.00 1/2 ProtoMol::registerOutputExemplars() [628] [1001] 0.0 0.00 0.00 2 ProtoMol::OutputREMExchangeRate::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1001] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1002] 0.0 0.00 0.00 2 ProtoMol::BSplineMOLLYIntegrator::getParameters(std::vector >&) const [1002] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/16 ProtoMol::MTSIntegrator::getParameters(std::vector >&) const [647] 0.00 0.00 2/2 ProtoMol::Force* ProtoMol::Makeable::copy(ProtoMol::Force*) [906] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [281] [1003] 0.0 0.00 0.00 2 ProtoMol::TopologyFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) const [1003] 0.00 0.00 16/14227 ProtoMol::Value::operator unsigned int() const [354] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1004] 0.0 0.00 0.00 2 ProtoMol::HarmDihedralSystemForce::getIdNoAlias() const [1004] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1005] 0.0 0.00 0.00 2 ProtoMol::HarmDihedralSystemForce::getParameters(std::vector >&) const [1005] 0.00 0.00 24/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 4/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1006] 0.0 0.00 0.00 2 ProtoMol::ElectricFieldSystemForce::getParameters(std::vector >&) const [1006] 0.00 0.00 6/72 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [549] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 2/9 ProtoMol::Value::Value(double, ProtoMol::Value::Undefined const*) [683] 0.00 0.00 2/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1007] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1007] 0.00 0.00 8/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1008] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1008] 0.00 0.00 10/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1009] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1009] 0.00 0.00 10/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1010] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1010] 0.00 0.00 10/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1011] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1011] 0.00 0.00 10/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1012] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1012] 0.00 0.00 10/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1013] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1013] 0.00 0.00 10/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1014] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1014] 0.00 0.00 10/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1015] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1015] 0.00 0.00 10/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1016] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1016] 0.00 0.00 10/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1017] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1017] 0.00 0.00 10/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1018] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1018] 0.00 0.00 10/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/42 ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [578] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1019] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1019] 0.00 0.00 10/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 2/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1020] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1020] 0.00 0.00 10/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 2 ProtoMol::Makeable::getParameters() const [117] [1021] 0.0 0.00 0.00 2 ProtoMol::LangevinImpulseIntegrator::getParameters(std::vector >&) const [1021] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/47 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(int) [570] 0.00 0.00 2/50 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const [569] 0.00 0.00 2/130 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [518] 2 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] ----------------------------------------------- 2 ProtoMol::Makeable::getParameters() const [117] [1022] 0.0 0.00 0.00 2 ProtoMol::NoseNVTLeapfrogIntegrator::getParameters(std::vector >&) const [1022] 0.00 0.00 18/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 4/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 2/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 2/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] 2 ProtoMol::STSIntegrator::getParameters(std::vector >&) const [292] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1023] 0.0 0.00 0.00 2 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1023] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 4/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1024] 0.0 0.00 0.00 2 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1024] 0.00 0.00 42/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 14/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 12/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 6/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 2/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 2/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/66 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(ProtoMol::Value const&) [552] 0.00 0.00 2/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 2/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 2/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 2/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1025] 0.0 0.00 0.00 2 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1025] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 4/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1026] 0.0 0.00 0.00 2 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1026] 0.00 0.00 42/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 14/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 12/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 6/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 2/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 2/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/66 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(ProtoMol::Value const&) [552] 0.00 0.00 2/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 2/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 2/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 2/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1027] 0.0 0.00 0.00 2 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1027] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 4/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1028] 0.0 0.00 0.00 2 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1028] 0.00 0.00 42/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 14/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 12/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 6/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 2/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 2/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/66 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(ProtoMol::Value const&) [552] 0.00 0.00 2/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 2/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 2/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 2/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] 0.00 0.00 2/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1029] 0.0 0.00 0.00 2 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1029] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 4/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1030] 0.0 0.00 0.00 2 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1030] 0.00 0.00 42/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 14/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 12/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 6/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 2/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 2/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/66 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(ProtoMol::Value const&) [552] 0.00 0.00 2/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 2/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 2/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 2/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1031] 0.0 0.00 0.00 2 ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1031] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 4/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1032] 0.0 0.00 0.00 2 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1032] 0.00 0.00 42/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 14/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 12/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 6/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 2/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 2/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/66 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(ProtoMol::Value const&) [552] 0.00 0.00 2/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 2/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 2/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 2/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] 0.00 0.00 2/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1033] 0.0 0.00 0.00 2 ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1033] 0.00 0.00 42/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 14/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 12/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 6/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 4/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 2/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/66 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(ProtoMol::Value const&) [552] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 2/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 2/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 2/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] 0.00 0.00 2/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1034] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1034] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1035] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1035] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 2/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 2/66 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(ProtoMol::Value const&) [552] 0.00 0.00 2/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] 0.00 0.00 2/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 2/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1036] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1036] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1037] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1037] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 2/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 2/66 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(ProtoMol::Value const&) [552] 0.00 0.00 2/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] 0.00 0.00 2/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 2/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1038] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1038] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1039] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1039] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 2/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 2/66 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(ProtoMol::Value const&) [552] 0.00 0.00 2/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] 0.00 0.00 2/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 2/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1040] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1040] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1041] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1041] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 2/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 2/66 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(ProtoMol::Value const&) [552] 0.00 0.00 2/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] 0.00 0.00 2/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 2/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1042] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1042] 0.00 0.00 10/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 2/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1043] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1043] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 2/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 2/66 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(ProtoMol::Value const&) [552] 0.00 0.00 2/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] 0.00 0.00 2/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 2/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1044] 0.0 0.00 0.00 2 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1044] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 2/45 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [576] 0.00 0.00 2/66 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(ProtoMol::Value const&) [552] 0.00 0.00 2/51 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [567] 0.00 0.00 2/160 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [499] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1045] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1045] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1046] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1046] 0.00 0.00 42/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 14/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 8/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 4/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1047] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1047] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1048] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1048] 0.00 0.00 42/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 14/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 8/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] 0.00 0.00 4/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 4/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1049] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1049] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1050] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1050] 0.00 0.00 42/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 14/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 8/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] 0.00 0.00 4/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 4/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1051] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1051] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1052] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1052] 0.00 0.00 42/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 14/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 8/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] 0.00 0.00 4/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 4/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1053] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1053] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1054] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1054] 0.00 0.00 2/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1055] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1055] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1056] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1056] 0.00 0.00 48/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 16/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 8/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 4/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 4/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1057] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1057] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1058] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1058] 0.00 0.00 42/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 14/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 8/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] 0.00 0.00 4/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 4/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1059] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1059] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1060] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1060] 0.00 0.00 42/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 14/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 8/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] 0.00 0.00 4/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 4/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1061] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1061] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1062] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1062] 0.00 0.00 2/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1063] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1063] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1064] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1064] 0.00 0.00 48/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 16/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 8/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 4/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 4/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1065] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1065] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1066] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1066] 0.00 0.00 42/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 14/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 8/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] 0.00 0.00 4/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 4/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1067] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1067] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1068] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1068] 0.00 0.00 42/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 14/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 8/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] 0.00 0.00 4/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 4/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1069] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1069] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1070] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1070] 0.00 0.00 2/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1071] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1071] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1072] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1072] 0.00 0.00 48/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 16/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 8/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 4/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 4/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1073] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1073] 0.00 0.00 12/30813 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [348] 0.00 0.00 6/800 std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [428] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1074] 0.0 0.00 0.00 2 ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1074] 0.00 0.00 42/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 14/274 ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [477] 0.00 0.00 8/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 8/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 4/515 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [438] 0.00 0.00 4/142 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [513] 0.00 0.00 4/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1075] 0.0 0.00 0.00 2 ProtoMol::ExternalGravitationSystemForce::getParameters(std::vector >&) const [1075] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/9 ProtoMol::Value::Value(double, ProtoMol::Value::Undefined const*) [683] 0.00 0.00 2/4 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [782] 0.00 0.00 2/25 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(std::basic_string, std::allocator > const&) [605] 0.00 0.00 2/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1076] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1076] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1077] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1077] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1078] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1078] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1079] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1079] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1080] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1080] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1081] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1081] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 1/2 main [16] 0.00 0.00 1/2 ProtoMol::TimeForce::~TimeForce() [743] [1082] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1082] 0.00 0.00 4/116 std::vector >::~vector() [523] 0.00 0.00 2/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1083] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1083] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/4 ProtoMol::MagneticDipoleForce::getParameters(std::vector >&) const [793] 0.00 0.00 2/36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 0.00 0.00 1/2 main [16] 0.00 0.00 1/2 ProtoMol::TimeForce::~TimeForce() [743] [1084] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1084] 0.00 0.00 4/116 std::vector >::~vector() [523] 0.00 0.00 2/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1085] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1085] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1086] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1086] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1087] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1087] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] 0.00 0.00 1/2 ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [54] [1088] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameterSize() const [1088] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1089] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1089] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1090] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1090] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/4 ProtoMol::MagneticDipoleForce::getParameters(std::vector >&) const [793] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1091] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1091] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1092] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1092] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1093] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1093] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1094] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1094] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1095] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1095] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1096] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1096] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1097] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1097] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1098] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1098] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1099] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameterSize() const [1099] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1100] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1100] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/52 ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [565] 0.00 0.00 2/36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1101] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1101] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1102] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1102] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1103] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1103] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1104] 0.0 0.00 0.00 2 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1104] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 2/54 ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [564] 0.00 0.00 2/36 ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [586] 0.00 0.00 2/82 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [543] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1105] 0.0 0.00 0.00 2 ProtoMol::MagneticDipoleMirrorSystemForce::getParameters(std::vector >&) const [1105] 0.00 0.00 12/113 ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [526] 0.00 0.00 12/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 12/72 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [549] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 6/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::getParameters() const [117] [1106] 0.0 0.00 0.00 2 ProtoMol::ExternalMagneticFieldExtendedForce::getParameters(std::vector >&) const [1106] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/9 ProtoMol::Value::Value(double, ProtoMol::Value::Undefined const*) [683] 0.00 0.00 2/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 2/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Value::getDefinitionTypeString() const [48] [1107] 0.0 0.00 0.00 2 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintType() const [1107] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::operator==(ProtoMol::Value const&, ProtoMol::Value const&) [1518] [1108] 0.0 0.00 0.00 2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(double&) const [1108] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::operator==(ProtoMol::Value const&, ProtoMol::Value const&) [1518] [1109] 0.0 0.00 0.00 2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const [1109] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::operator==(ProtoMol::Value const&, ProtoMol::Value const&) [1518] [1110] 0.0 0.00 0.00 2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(unsigned int&) const [1110] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Value::read(std::basic_istream >&) [74] [1111] 0.0 0.00 0.00 2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [1111] 0.00 0.00 2/14053 ProtoMol::toReal(std::basic_string, std::allocator > const&, double&) [355] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::IntegratorFactoryDetails::doPrint() const [56] 0.00 0.00 1/2 ProtoMol::Value::getDefinitionTypeString() const [48] [1112] 0.0 0.00 0.00 2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [1112] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Value::set(ProtoMol::Value) [593] [1113] 0.0 0.00 0.00 2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const [1113] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::ShadowHMCIntegrator::getParameters(std::vector >&) const [927] [1114] 0.0 0.00 0.00 2 ProtoMol::Value::getString() const [1114] ----------------------------------------------- 1 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] 0.00 0.00 1/1076 ProtoMol::OutputFactoryDetails::OutputFactoryDetails(ProtoMol::OutputFactoryDetails const&) [224] [1115] 0.0 0.00 0.00 2 ProtoMol::Makeable::checkParameters(std::vector > const&) const [1115] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [558] 0.00 0.00 2/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] 0.00 0.00 1/50 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [568] 0.00 0.00 1/1178 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [413] 0.00 0.00 1/37 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(ProtoMol::Vector3D&) const [584] 0.00 0.00 1/8 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [699] 2 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] ----------------------------------------------- 0.00 0.00 2/2 main [16] [1116] 0.0 0.00 0.00 2 ProtoMol::Topology::getIdNoAlias() const [1116] ----------------------------------------------- 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1117] 0.00 0.00 1/2 ProtoMol::PARReader::read(ProtoMol::PAR&) [34] 0.00 0.00 1/2 _fini [18] [1117] 0.0 0.00 0.00 2+1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1117] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1667] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1673] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1675] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1677] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1671] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1669] 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1117] ----------------------------------------------- 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1118] 0.00 0.00 1/2 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] 0.00 0.00 1/2 _fini [18] [1118] 0.0 0.00 0.00 2+1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1118] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1682] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1688] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1694] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1696] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1690] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1692] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1698] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1686] 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1118] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [1119] 0.0 0.00 0.00 2 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [1119] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) [834] [1120] 0.0 0.00 0.00 2 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) [1120] 0.00 0.00 1/4 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) [805] ----------------------------------------------- 0.00 0.00 2/2 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Force const*> >, std::pair, std::allocator > const, ProtoMol::Force const*> const&) [506] [1121] 0.0 0.00 0.00 2 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::Force const*> const&) [1121] 0.00 0.00 2/151 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Force const*> const&) [507] ----------------------------------------------- 31 void std::fill<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > >(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [1122] 0.00 0.00 1/2 ProtoMol::ForceFactoryDetails::~ForceFactoryDetails() [1217] 0.00 0.00 1/2 ProtoMol::ForceFactoryDetails::updateCache() const [44] [1122] 0.0 0.00 0.00 2+31 void std::fill<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > >(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [1122] 31 void std::fill<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > >(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [1122] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1123] 0.0 0.00 0.00 2 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1123] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1124] 0.0 0.00 0.00 2 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1124] ----------------------------------------------- 0.00 0.00 1/2 ProtoMol::BSplineMOLLYIntegrator::~BSplineMOLLYIntegrator() [887] 0.00 0.00 1/2 ProtoMol::EquilibriumMOLLYIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1276] [1125] 0.0 0.00 0.00 2 __tcf_0 [1125] 0.00 0.00 2/8 ProtoMol::MTSIntegrator::doDriftOrNextIntegrator() [689] ----------------------------------------------- 0.00 0.00 2/2 ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [295] [1126] 0.0 0.00 0.00 2 __tcf_0 [1126] ----------------------------------------------- 0.00 0.00 2/2 main [16] [1127] 0.0 0.00 0.00 2 __tcf_1 [1127] 0.00 0.00 1/18 ProtoMol::getUserName() [635] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1128] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol11BSplineEnum3strE [1128] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1129] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol12CoulombForce7keywordE [1129] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1130] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol12ParallelEnum3strE [1130] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1131] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol13ExclusionEnum3strE [1131] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1132] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol14ThermostatEnum3strE [1132] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1133] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol15InputPosVelEnum3strE [1133] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1134] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol17LennardJonesForce7keywordE [1134] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1135] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol19ConstraintValueEnum3strE [1135] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1136] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol21InputOutputIdentifier7keywordE [1136] 0.00 0.00 5/6189 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_insert_aux(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [367] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1137] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol22registerForceExemplarsEPKNS_15GenericTopologyE [1137] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1138] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol23ModifierMetaRattleShakeC2Edii [1138] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1139] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol26LennardJonesTableForceBase7keywordE [1139] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1140] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol28registerForceExemplarsBondedEPKNS_26PeriodicBoundaryConditionsE [1140] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1141] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol28registerForceExemplarsCutoffEPKNS_26PeriodicBoundaryConditionsEPKNS_16CubicCellManagerE [1141] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1142] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol36CoulombMultiGridDirectTableForceBase7keywordE [1142] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1143] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol3PAR9Nonbonded26SIGMA_CHARMM19_TO_CHARMM28E [1143] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1144] 0.0 0.00 0.00 1 global constructors keyed to _ZN8ProtoMol9ValueEnum3strE [1144] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1145] 0.0 0.00 0.00 1 global constructors keyed to main [1145] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1146] 0.0 0.00 0.00 1 ProtoMol::ForceGroup::uncache() [1146] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Integrator::Integrator(ProtoMol::ForceGroup*) [1991] [1147] 0.0 0.00 0.00 1 ProtoMol::ForceGroup::~ForceGroup() [1147] 0.00 0.00 6/7 ProtoMol::SystemTimeForce::~SystemTimeForce() [708] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::HessianInt::~HessianInt() [1149] [1148] 0.0 0.00 0.00 1 ProtoMol::HessianInt::outputDiagHess() [1148] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1149] 0.0 0.00 0.00 1 ProtoMol::HessianInt::~HessianInt() [1149] 0.00 0.00 1/1 ProtoMol::HessianInt::outputDiagHess() [1148] 0.00 0.00 1/20 ProtoMol::Integrator::~Integrator() [620] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::LeapfrogIntegrator::doKickdoDrift() [287] [1150] 0.0 0.00 0.00 1 ProtoMol::Integrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1150] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Integrator::~Integrator() [87] [1151] 0.0 0.00 0.00 1 ProtoMol::Integrator::postStepModify() [1151] 0.00 0.00 1/3515 ProtoMol::Report::allslavesserial(ProtoMol::Report::MyStreamer&) [384] 0.00 0.00 1/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 1/5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] 0.00 0.00 1/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Integrator::~Integrator() [87] [1152] 0.0 0.00 0.00 1 ProtoMol::Integrator::deleteInternalModifiers() [1152] 0.00 0.00 1/3515 ProtoMol::Report::allslavesserial(ProtoMol::Report::MyStreamer&) [384] 0.00 0.00 1/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 1/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [53] [1153] 0.0 0.00 0.00 1 ProtoMol::Integrator::forward() [1153] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1154] 0.0 0.00 0.00 1 ProtoMol::Integrator::uncache() [1154] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1155] 0.0 0.00 0.00 1 ProtoMol::Integrator::backward() [1155] 0.00 0.00 1/8 ProtoMol::MTSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) const [694] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::StandardIntegrator::calculateForces() [284] [1156] 0.0 0.00 0.00 1 ProtoMol::Integrator::Integrator() [1156] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1157] 0.0 0.00 0.00 1 ProtoMol::Matrix3by3::Matrix3by3(double, double, double, double, double, double, double, double, double) [1157] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1158] 0.0 0.00 0.00 1 ProtoMol::MollyForce::~MollyForce() [1158] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1159] 0.0 0.00 0.00 1 ProtoMol::CGMinimizer::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1159] 0.00 0.00 1/20 ProtoMol::Integrator::~Integrator() [620] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1160] 0.0 0.00 0.00 1 ProtoMol::FactoryBase::~FactoryBase() [1160] 0.00 0.00 8/14227 ProtoMol::Value::operator unsigned int() const [354] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1161] 0.0 0.00 0.00 1 ProtoMol::NormModeInt::vector3DBlockTOvect(ProtoMol::Vector3DBlock*, double*) [1161] 0.00 0.00 1/8 ProtoMol::MTSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) const [694] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerIntegratorExemplars() [123] [1162] 0.0 0.00 0.00 1 ProtoMol::NormModeInt::~NormModeInt() [1162] 0.00 0.00 1/8 ProtoMol::MTSIntegrator::doDriftOrNextIntegrator() [689] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::OutputDCDTrajectory::doRun(int) [219] [1163] 0.0 0.00 0.00 1 ProtoMol::OutputCache::OutputCache() [1163] 0.00 0.00 1/2 ProtoMol::PSF::PSF() [894] 0.00 0.00 1/2 ProtoMol::PAR::PAR() [892] 0.00 0.00 1/1 std::vector >* std::__uninitialized_fill_n_aux >*, unsigned int, std::vector > >(std::vector >*, unsigned int, std::vector > const&, __false_type) [1718] ----------------------------------------------- 0.00 0.00 1/1 std::_List_base >::_M_clear() [7672] [1164] 0.0 0.00 0.00 1 ProtoMol::OutputCache::~OutputCache() [1164] 0.00 0.00 2/4 ProtoMol::Vector3DBlock::~Vector3DBlock() [774] 0.00 0.00 1/1 ProtoMol::iSGPAR::~iSGPAR() [1498] 0.00 0.00 1/2 ProtoMol::PAR::~PAR() [893] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1165] 0.0 0.00 0.00 1 ProtoMol::OutputState::doRunCached(int) [1165] 0.00 0.00 1/9 ProtoMol::OutputFile::OutputFile() [679] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1166] 0.0 0.00 0.00 1 ProtoMol::OutputState::~OutputState() [1166] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1167] 0.0 0.00 0.00 1 ProtoMol::MCIntegrator::~MCIntegrator() [1167] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1168] 0.0 0.00 0.00 1 ProtoMol::OutputScreen::doInitialize() [1168] 0.00 0.00 1/18 global constructors keyed to _ZN8ProtoMol6Output5scopeE [633] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1169] 0.0 0.00 0.00 1 ProtoMol::OutputScreen::doRun(int) [1169] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1170] 0.0 0.00 0.00 1 ProtoMol::OutputScreen::~OutputScreen() [1170] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1171] 0.0 0.00 0.00 1 ProtoMol::XYZBinWriter::open(std::basic_string, std::allocator > const&, bool, unsigned int) [1171] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::linearMomentum(ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*) [27] [1172] 0.0 0.00 0.00 1 ProtoMol::centerOfMass(ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*) [1172] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1173] 0.0 0.00 0.00 1 ProtoMol::ExtendedForce::addToForceGroup(ProtoMol::ForceGroup*) [1173] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerIntegratorExemplars() [123] [1174] 0.0 0.00 0.00 1 ProtoMol::HMCIntegrator::run(int) [1174] 0.00 0.00 1/8 ProtoMol::MCIntegrator::~MCIntegrator() [688] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1175] 0.0 0.00 0.00 1 ProtoMol::MTSIntegrator::MTSIntegrator(int, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) [1175] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Value::getDefinitionTypeString() const [48] [1176] 0.0 0.00 0.00 1 ProtoMol::STSIntegrator::STSIntegrator(double, ProtoMol::ForceGroup*) [1176] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::buildExclusionTable(ProtoMol::GenericTopology*, ProtoMol::AbstractEnumType const&) [1230] [1177] 0.0 0.00 0.00 1 ProtoMol::ExclusionTable::resize(int) [1177] 0.00 0.00 14/14 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::ExclusionPair const&) [654] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1178] 0.0 0.00 0.00 1 ProtoMol::ModifierRattle::doExecute() [1178] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1179] 0.0 0.00 0.00 1 ProtoMol::ModifierShadow::Aij(unsigned int, unsigned int) [1179] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1180] 0.0 0.00 0.00 1 ProtoMol::OutputEnergies::doRunCached(int) [1180] 0.00 0.00 1/9 ProtoMol::OutputFile::OutputFile() [679] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1181] 0.0 0.00 0.00 1 ProtoMol::OutputPaulTrap::OutputPaulTrap() [1181] 0.00 0.00 1/9 ProtoMol::OutputFile::OutputFile() [679] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1182] 0.0 0.00 0.00 1 ProtoMol::OutputPaulTrap::~OutputPaulTrap() [1182] 0.00 0.00 3/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1183] 0.0 0.00 0.00 1 ProtoMol::buildCellLists(ProtoMol::Topology const*, ProtoMol::Vector3DBlock const*) [1183] 0.00 0.00 42/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 42/1310 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [411] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Topology::doMake(std::basic_string, std::allocator >&, std::vector >) const [1659] [1184] 0.0 0.00 0.00 1 ProtoMol::GenericTopology::GenericTopology(double, ProtoMol::AbstractEnumType const&) [1184] 0.00 0.00 1/3 ProtoMol::ExclusionTable::add(int, int, ProtoMol::ExclusionClass) [811] 0.00 0.00 1/8 ProtoMol::LennardJonesParameterTable::resize(int) [691] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1185] 0.0 0.00 0.00 1 ProtoMol::MOLLYIntegrator::addModifierBeforeInitialize() [1185] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1186] 0.0 0.00 0.00 1 ProtoMol::OutputDiffusion::doInitialize() [1186] 0.00 0.00 1/9 ProtoMol::OutputFile::OutputFile() [679] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1187] 0.0 0.00 0.00 1 ProtoMol::OutputDihedrals::doRunCached(int) [1187] 0.00 0.00 1/9 ProtoMol::OutputFile::OutputFile() [679] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1188] 0.0 0.00 0.00 1 ProtoMol::OutputDihedrals::~OutputDihedrals() [1188] 0.00 0.00 1/20 std::vector >, std::allocator > > >::operator=(std::vector >, std::allocator > > > const&) [625] 0.00 0.00 1/9 ProtoMol::OutputFile::~OutputFile() [681] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1189] 0.0 0.00 0.00 1 ProtoMol::ScalarStructure::intoAdd(ProtoMol::ScalarStructure const&) [1189] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1190] 0.0 0.00 0.00 1 ProtoMol::SystemTimeForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1190] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1191] 0.0 0.00 0.00 1 ProtoMol::reducedHessBond(double const&, double const&, double const&, double const&, double const&, double const&, double, double) [1191] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1192] 0.0 0.00 0.00 1 ProtoMol::AbstractEnumType::getEnum(std::basic_string, std::allocator > const&) [1192] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1193] 0.0 0.00 0.00 1 ProtoMol::AbstractEnumType::getEnum(std::basic_string, std::allocator > const&) [1193] 0.00 0.00 2/238 ProtoMol::toString(bool) [482] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Topology::doMake(std::basic_string, std::allocator >&, std::vector >) const [1659] [1194] 0.0 0.00 0.00 1 ProtoMol::CubicCellManager::make(std::basic_string, std::allocator >&, std::vector >) [1194] 0.00 0.00 1/2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(unsigned int) [900] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1195] 0.0 0.00 0.00 1 ProtoMol::ReducedHessAngle::evaluate(double const&, double const&, double const&, double const&, double const&, double const&, double const&, double const&, double const&, double, double, bool) [1195] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1196] 0.0 0.00 0.00 1 ProtoMol::parseCommandLine(int, char**, ProtoMol::Configuration const*, void (*)(ProtoMol::GenericTopology const*)) [1196] 0.00 0.00 3/6189 std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_insert_aux(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [367] 0.00 0.00 1/70948 ProtoMol::equalStartNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [343] 0.00 0.00 1/1 std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > >::_M_fill_insert(__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [1705] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1197] 0.0 0.00 0.00 1 ProtoMol::ExtendedTimeForce::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1197] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1198] 0.0 0.00 0.00 1 ProtoMol::ExtendedTimeForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1198] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1199] 0.0 0.00 0.00 1 ProtoMol::ExtendedTimeForce::ExtendedTimeForce(ProtoMol::Force*) [1199] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1200] 0.0 0.00 0.00 1 ProtoMol::ExtendedTimeForce::~ExtendedTimeForce() [1200] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1201] 0.0 0.00 0.00 1 ProtoMol::HapticSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1201] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1202] 0.0 0.00 0.00 1 ProtoMol::HapticSystemForce::~HapticSystemForce() [1202] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerIntegratorExemplars() [123] [1203] 0.0 0.00 0.00 1 ProtoMol::ImpulseIntegrator::updateBeta(double) [1203] 0.00 0.00 1/8 ProtoMol::MTSIntegrator::doDriftOrNextIntegrator() [689] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1204] 0.0 0.00 0.00 1 ProtoMol::OutputFinalPDBPos::OutputFinalPDBPos() [1204] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1205] 0.0 0.00 0.00 1 ProtoMol::OutputFinalXYZPos::OutputFinalXYZPos() [1205] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1206] 0.0 0.00 0.00 1 ProtoMol::OutputFinalXYZVel::OutputFinalXYZVel() [1206] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1207] 0.0 0.00 0.00 1 ProtoMol::OutputFinalXYZVel::~OutputFinalXYZVel() [1207] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1208] 0.0 0.00 0.00 1 ProtoMol::OutputPDBFramePos::OutputPDBFramePos(std::basic_string, std::allocator > const&, int, bool) [1208] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1209] 0.0 0.00 0.00 1 ProtoMol::OutputPDBFramePos::~OutputPDBFramePos() [1209] 0.00 0.00 3/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 3/1178 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [413] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1210] 0.0 0.00 0.00 1 ProtoMol::PaulTrapIntegrator::~PaulTrapIntegrator() [1210] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1211] 0.0 0.00 0.00 1 ProtoMol::SystemCompareForce::SystemCompareForce(ProtoMol::Force*, ProtoMol::CompareForce*) [1211] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1212] 0.0 0.00 0.00 1 ProtoMol::SystemCompareForce::~SystemCompareForce() [1212] ----------------------------------------------- 43477 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] 0.00 0.00 1/1 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [1213] 0.0 0.00 0.00 1+43477 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] 0.00 0.00 43210/43210 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) [344] 0.00 0.00 42450/42791 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [345] 0.00 0.00 12393/12393 void std::sort_heap<__gnu_cxx::__normal_iterator > > >(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [357] 0.00 0.00 231/231 std::vector, std::allocator > >::_M_insert_aux(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, std::pair const&) [483] 0.00 0.00 230/9025 std::vector::Int3D, std::allocator::Int3D> >::erase(__gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > >, __gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > >) [363] 0.00 0.00 148/148 std::vector, std::allocator > >::operator=(std::vector, std::allocator > > const&) [512] 0.00 0.00 74/92 void std::__push_heap<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int, std::pair >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int, int, std::pair) [537] 0.00 0.00 74/2440 std::vector >::operator=(std::vector > const&) [397] 0.00 0.00 74/74 __tcf_2 [548] 0.00 0.00 68/206 ProtoMol::Molecule::Molecule(ProtoMol::Molecule const&) [489] 0.00 0.00 8/8 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Molecule const&) [701] 0.00 0.00 1/2 ProtoMol::ExclusionTable::optimize() [874] 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1704] 0.00 0.00 1/1 std::vector >* std::__uninitialized_fill_n_aux >*, unsigned int, std::vector > >(std::vector >*, unsigned int, std::vector > const&, __false_type) [1719] 43477 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1214] 0.0 0.00 0.00 1 ProtoMol::ConfigurationReader::open(char const*) [1214] 0.00 0.00 6/212 ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [487] 0.00 0.00 4/50 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [568] 0.00 0.00 1/4 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [801] 0.00 0.00 1/1664 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [406] 0.00 0.00 1/407 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [463] 0.00 0.00 1/130 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [518] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1215] 0.0 0.00 0.00 1 ProtoMol::ConfigurationReader::~ConfigurationReader() [1215] 0.00 0.00 1/3 ProtoMol::Reader::Reader(std::_Ios_Openmode, std::basic_string, std::allocator > const&) [833] ----------------------------------------------- 1 ProtoMol::ConfigurationReader::read(ProtoMol::Configuration&) [67] [1216] 0.0 0.00 0.00 1 ProtoMol::ConfigurationReader::~ConfigurationReader() [1216] 1 __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [364] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::~Factory() [1502] [1217] 0.0 0.00 0.00 1 ProtoMol::ForceFactoryDetails::~ForceFactoryDetails() [1217] 0.00 0.00 1/97 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [532] 0.00 0.00 1/2 void std::fill<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > >(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [1122] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1218] 0.0 0.00 0.00 1 ProtoMol::MagneticDipoleForce::MagneticDipoleForce(double, double, double, double, double, double, double, double) [1218] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1219] 0.0 0.00 0.00 1 ProtoMol::MagneticDipoleForce::MagneticDipoleForce() [1219] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1220] 0.0 0.00 0.00 1 ProtoMol::MagneticDipoleForce::MagneticDipoleForce(double, double, double, double, double, double, double, double) [1220] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1221] 0.0 0.00 0.00 1 ProtoMol::NPTVerletIntegrator::NPTVerletIntegrator(double, double, double, double, double, double, ProtoMol::ForceGroup*) [1221] ----------------------------------------------- 0.00 0.00 1/1 std::_List_base >::_M_clear() [7672] [1222] 0.0 0.00 0.00 1 ProtoMol::OutputDCDTrajectory::doInitialize() [1222] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1223] 0.0 0.00 0.00 1 ProtoMol::OutputDCDTrajectory::OutputDCDTrajectory(std::basic_string, std::allocator > const&, int, bool) [1223] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1224] 0.0 0.00 0.00 1 ProtoMol::PLeapfrogIntegrator::doHalfDrift() [1224] 0.00 0.00 1/20 ProtoMol::Integrator::~Integrator() [620] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1225] 0.0 0.00 0.00 1 ProtoMol::PLeapfrogIntegrator::PLeapfrogIntegrator(double, ProtoMol::ForceGroup*) [1225] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1226] 0.0 0.00 0.00 1 ProtoMol::PLeapfrogIntegrator::~PLeapfrogIntegrator() [1226] 0.00 0.00 1/20 ProtoMol::Integrator::~Integrator() [620] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1227] 0.0 0.00 0.00 1 ProtoMol::SemiGenericTopology::rescaleVolume(double) [1227] 0.00 0.00 1/4 ProtoMol::GenericTopology::~GenericTopology() [775] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1228] 0.0 0.00 0.00 1 ProtoMol::ShadowHMCIntegrator::saveValues() [1228] 0.00 0.00 1/3 ProtoMol::MCIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [808] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1229] 0.0 0.00 0.00 1 ProtoMol::XYZTrajectoryWriter::XYZTrajectoryWriter(std::basic_string, std::allocator > const&) [1229] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [1230] 0.0 0.00 0.00 1 ProtoMol::buildExclusionTable(ProtoMol::GenericTopology*, ProtoMol::AbstractEnumType const&) [1230] 0.00 0.00 1116/5162 ProtoMol::ExclusionTable::clear() [373] 0.00 0.00 1/1 ProtoMol::ExclusionTable::resize(int) [1177] 0.00 0.00 1/1 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::lower_bound(std::pair const&) [1711] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1231] 0.0 0.00 0.00 1 ProtoMol::ExtendedCompareForce::~ExtendedCompareForce() [1231] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [71] [1232] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::~NonbondedCutoffForce() [1232] 0.00 0.00 1/20 ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [622] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::~Factory() [1503] [1233] 0.0 0.00 0.00 1 ProtoMol::OutputFactoryDetails::makeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [1233] 0.00 0.00 2/6 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Output const*> >*) [758] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerTopologyExemplars() [609] [1234] 0.0 0.00 0.00 1 ProtoMol::OutputFactoryDetails::registerAllExemplarsConfiguration(ProtoMol::Configuration*) [1234] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1235] 0.0 0.00 0.00 1 ProtoMol::OutputFinalXYZBinPos::doFinalize(int) [1235] 0.00 0.00 27/94 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const [534] 0.00 0.00 27/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 27/1178 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [413] 0.00 0.00 27/37 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(ProtoMol::Vector3D&) const [584] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1236] 0.0 0.00 0.00 1 ProtoMol::OutputFinalXYZBinVel::~OutputFinalXYZBinVel() [1236] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1237] 0.0 0.00 0.00 1 ProtoMol::OutputREMHistoryFile::doFinalize(int) [1237] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1238] 0.0 0.00 0.00 1 ProtoMol::randomGaussianNumber(unsigned int) [1238] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1239] 0.0 0.00 0.00 1 ProtoMol::DMDLeapfrogIntegrator::doHalfKickVhat() [1239] 0.00 0.00 1/20 ProtoMol::Integrator::~Integrator() [620] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1240] 0.0 0.00 0.00 1 ProtoMol::DihedralHMCIntegrator::restoreValues() [1240] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerIntegratorExemplars() [123] [1241] 0.0 0.00 0.00 1 ProtoMol::DihedralHMCIntegrator::run(int) [1241] 0.00 0.00 1/8 ProtoMol::MTSIntegrator::doDriftOrNextIntegrator() [689] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1242] 0.0 0.00 0.00 1 ProtoMol::DihedralHMCIntegrator::~DihedralHMCIntegrator() [1242] 0.00 0.00 1/8 ProtoMol::MTSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) const [694] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1243] 0.0 0.00 0.00 1 ProtoMol::FrictionExtendedForce::~FrictionExtendedForce() [1243] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Makeable::getParameters() const [117] [1244] 0.0 0.00 0.00 1 ProtoMol::PaulTrapExtendedForce::initialize(ProtoMol::GenericTopology const*) [1244] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 1/4 ProtoMol::RangeSwitchingFunction::getParameters(std::vector >&) const [797] 0.00 0.00 1/4 ProtoMol::RangeSwitchingFunction::getParameters(std::vector >&) const [796] 0.00 0.00 1/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 1/72 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [549] 0.00 0.00 1/14227 ProtoMol::Value::operator unsigned int() const [354] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1245] 0.0 0.00 0.00 1 ProtoMol::BSplineMOLLYIntegrator::calculateMOLLYForcesHBonded() [1245] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1246] 0.0 0.00 0.00 1 ProtoMol::OutputXYZTrajectoryPos::doRun(int) [1246] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1247] 0.0 0.00 0.00 1 ProtoMol::OutputXYZTrajectoryPos::OutputXYZTrajectoryPos(std::basic_string, std::allocator > const&, int, bool) [1247] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1248] 0.0 0.00 0.00 1 ProtoMol::OutputXYZTrajectoryVel::doRun(int) [1248] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1249] 0.0 0.00 0.00 1 ProtoMol::OutputXYZTrajectoryVel::OutputXYZTrajectoryVel(std::basic_string, std::allocator > const&, int) [1249] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::~Factory() [1501] [1250] 0.0 0.00 0.00 1 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) [1250] 0.00 0.00 2/6 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::GenericTopology const*> >*) [756] 0.00 0.00 1/3 std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [866] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1251] 0.0 0.00 0.00 1 ProtoMol::HarmDihedralSystemForce::~HarmDihedralSystemForce() [1251] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1252] 0.0 0.00 0.00 1 ProtoMol::ModifierNPTShakeDetails::doExecute() [1252] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::~Factory() [1500] [1253] 0.0 0.00 0.00 1 ProtoMol::IntegratorFactoryDetails::IntegratorFactoryDetails() [1253] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1254] 0.0 0.00 0.00 1 ProtoMol::ModifierNPTRattleDetails::doExecute() [1254] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1255] 0.0 0.00 0.00 1 ProtoMol::ModifierNPTRattleDetails::ModifierNPTRattleDetails(double, int, int) [1255] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1310] [1256] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForceBase::~NonbondedCutoffForceBase() [1256] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] [1257] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1257] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] [1258] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1258] 0.00 0.00 1/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] [1259] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1259] 0.00 0.00 1/20 ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [622] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] [1260] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1260] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] [1261] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1261] 0.00 0.00 1/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] [1262] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1262] 0.00 0.00 1/20 ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [622] 0.00 0.00 1/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [69] [1263] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullSystemForce >::~NonbondedFullSystemForce() [1263] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1264] 0.0 0.00 0.00 1 ProtoMol::OutputXYZTrajectoryForce::doRun(int) [1264] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1265] 0.0 0.00 0.00 1 ProtoMol::OutputXYZTrajectoryForce::OutputXYZTrajectoryForce(std::basic_string, std::allocator > const&, int) [1265] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1266] 0.0 0.00 0.00 1 ProtoMol::ModifierPostForceBarostat::~ModifierPostForceBarostat() [1266] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1267] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [1267] 0.00 0.00 2/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::WrapperMetaForce::~WrapperMetaForce() [760] [1268] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [1268] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::WrapperMetaForce::~WrapperMetaForce() [760] [1269] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> >::~NonbondedCutoffMollyForce() [1269] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::WrapperMetaForce::~WrapperMetaForce() [760] [1270] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> >::~NonbondedCutoffMollyForce() [1270] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1271] 0.0 0.00 0.00 1 ProtoMol::NoseNVTLeapfrogIntegrator::addModifierAfterInitialize() [1271] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1272] 0.0 0.00 0.00 1 ProtoMol::OutputXYZBinTrajectoryPos::doRun(int) [1272] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1273] 0.0 0.00 0.00 1 ProtoMol::OutputXYZBinTrajectoryPos::OutputXYZBinTrajectoryPos(std::basic_string, std::allocator > const&, int, bool) [1273] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1274] 0.0 0.00 0.00 1 ProtoMol::OutputXYZBinTrajectoryVel::doRun(int) [1274] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1275] 0.0 0.00 0.00 1 ProtoMol::OutputXYZBinTrajectoryVel::OutputXYZBinTrajectoryVel(std::basic_string, std::allocator > const&, int) [1275] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerIntegratorExemplars() [123] [1276] 0.0 0.00 0.00 1 ProtoMol::EquilibriumMOLLYIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1276] 0.00 0.00 1/2 __tcf_0 [1125] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1277] 0.0 0.00 0.00 1 ProtoMol::EquilibriumMOLLYIntegrator::~EquilibriumMOLLYIntegrator() [1277] 0.00 0.00 1/2 ProtoMol::ModifierAveraging::doPrint() const [920] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1278] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [1278] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1279] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1279] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/20 ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [622] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1280] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1280] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1281] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1281] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/20 ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [622] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1282] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1282] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1283] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1283] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1284] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1284] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1285] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1285] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1286] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1286] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1287] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1287] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/28 ProtoMol::CnSwitchingFunction::CnSwitchingFunction(double, double, double, double) [599] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1288] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1288] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1289] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1289] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/28 ProtoMol::CnSwitchingFunction::CnSwitchingFunction(double, double, double, double) [599] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1290] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1290] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::WrapperMetaForce::~WrapperMetaForce() [760] [1291] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [1291] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::WrapperMetaForce::~WrapperMetaForce() [760] [1292] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [1292] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1293] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1293] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1294] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1294] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1295] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1295] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1296] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1296] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1297] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1297] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1298] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1298] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1299] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1299] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1300] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1300] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1301] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1301] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/18 ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const [639] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1302] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1302] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1303] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1303] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/23 ProtoMol::CmpCnCnSwitchingFunction::CmpCnCnSwitchingFunction(double, double, double, double) [612] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1304] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1304] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1305] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1305] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/23 ProtoMol::CmpCnCnSwitchingFunction::CmpCnCnSwitchingFunction(double, double, double, double) [612] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1306] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1306] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1307] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1307] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1308] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1308] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1309] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1309] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1310] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1310] 0.00 0.00 1/1 ProtoMol::NonbondedCutoffForceBase::~NonbondedCutoffForceBase() [1256] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1311] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1311] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1312] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1312] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1313] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1313] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/28 ProtoMol::CnSwitchingFunction::CnSwitchingFunction(double, double, double, double) [599] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1314] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1314] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1315] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1315] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/23 ProtoMol::CmpCnCnSwitchingFunction::CmpCnCnSwitchingFunction(double, double, double, double) [612] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1316] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1316] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1317] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1317] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1318] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1318] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1319] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1319] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/20 ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [622] 0.00 0.00 1/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1320] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1320] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1321] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1321] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/20 ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [622] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/18 ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const [639] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1322] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1322] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1323] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1323] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/20 ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [622] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1324] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1324] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1325] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1325] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 1/20 ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [622] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1326] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1326] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1327] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1327] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1328] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1328] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1329] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1329] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1330] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1330] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/18 ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const [639] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1331] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1331] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1332] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1332] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1333] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1333] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1334] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1334] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1335] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1335] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1336] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1336] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1337] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1337] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1338] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1338] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1339] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1339] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1340] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1340] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1341] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1341] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1342] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1342] 0.00 0.00 1/3 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [824] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1343] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1343] 0.00 0.00 1/3 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [825] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1344] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1344] 0.00 0.00 1/3 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [826] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1345] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1345] 0.00 0.00 1/3 ProtoMol::CoulombEwaldRealTableForce::~CoulombEwaldRealTableForce() [821] 0.00 0.00 1/3 ProtoMol::UniversalSwitchingFunction::~UniversalSwitchingFunction() [822] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1346] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1346] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1347] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1347] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1348] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1348] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1349] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1349] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1350] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1350] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1351] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1351] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1352] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1352] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1353] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1353] 0.00 0.00 1/2 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [891] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1354] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1354] 0.00 0.00 1/3 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [824] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1355] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1355] 0.00 0.00 1/3 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [825] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1356] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1356] 0.00 0.00 1/3 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [826] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1357] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1357] 0.00 0.00 1/3 ProtoMol::CoulombEwaldRealTableForce::~CoulombEwaldRealTableForce() [821] 0.00 0.00 1/3 ProtoMol::UniversalSwitchingFunction::~UniversalSwitchingFunction() [822] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1358] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1358] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::WrapperMetaForce::~WrapperMetaForce() [760] [1359] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [1359] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1360] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1360] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1361] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1361] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1362] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1362] 0.00 0.00 2/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/18 ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const [639] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1363] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1363] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1364] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1364] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1365] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1365] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1366] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1366] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1367] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1367] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1368] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1368] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1369] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1369] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1370] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1370] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1371] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1371] 0.00 0.00 1/2 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [891] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1372] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1372] 0.00 0.00 1/3 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [824] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1373] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1373] 0.00 0.00 1/3 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [825] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1374] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1374] 0.00 0.00 1/3 ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [826] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1375] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1375] 0.00 0.00 1/3 ProtoMol::CoulombEwaldRealTableForce::~CoulombEwaldRealTableForce() [821] 0.00 0.00 1/3 ProtoMol::UniversalSwitchingFunction::~UniversalSwitchingFunction() [822] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1376] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1376] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1377] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1377] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 1/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1378] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1378] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1379] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1379] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1380] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1380] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1381] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1381] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/28 ProtoMol::CnSwitchingFunction::CnSwitchingFunction(double, double, double, double) [599] 0.00 0.00 1/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1382] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1382] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1383] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1383] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/28 ProtoMol::CnSwitchingFunction::CnSwitchingFunction(double, double, double, double) [599] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1384] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1384] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1385] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1385] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/23 ProtoMol::CmpCnCnSwitchingFunction::CmpCnCnSwitchingFunction(double, double, double, double) [612] 0.00 0.00 1/47 ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [571] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1386] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1386] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [55] [1387] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1387] 0.00 0.00 1/94 ProtoMol::Force::Force() [533] 0.00 0.00 1/91 ProtoMol::SystemForce::SystemForce() [538] 0.00 0.00 1/23 ProtoMol::CmpCnCnSwitchingFunction::CmpCnCnSwitchingFunction(double, double, double, double) [612] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] 0.00 0.00 1/74 ProtoMol::CellListEnumerator::CellListEnumerator() [546] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1388] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1388] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 1/77 ProtoMol::Force::~Force() [544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Topology::doMake(std::basic_string, std::allocator >&, std::vector >) const [1659] [1389] 0.0 0.00 0.00 1 ProtoMol::PeriodicBoundaryConditions::make(std::basic_string, std::allocator >&, std::vector >) [1389] 0.00 0.00 3/248 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [479] 0.00 0.00 3/6 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::set(double) [737] 0.00 0.00 1/2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(unsigned int) [896] 0.00 0.00 1/14 ProtoMol::PeriodicBoundaryConditions::set(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [653] 0.00 0.00 1/1 ProtoMol::PeriodicBoundaryConditions::PeriodicBoundaryConditions(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [1391] 0.00 0.00 1/122 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [519] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1390] 0.0 0.00 0.00 1 ProtoMol::PeriodicBoundaryConditions::PeriodicBoundaryConditions() [1390] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::PeriodicBoundaryConditions::make(std::basic_string, std::allocator >&, std::vector >) [1389] [1391] 0.0 0.00 0.00 1 ProtoMol::PeriodicBoundaryConditions::PeriodicBoundaryConditions(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [1391] 0.00 0.00 1/5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] 0.00 0.00 1/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1392] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1392] 0.00 0.00 1/406 ProtoMol::Grid::Grid() [464] 0.00 0.00 1/14 ProtoMol::PeriodicBoundaryConditions::set(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [653] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1393] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1393] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1394] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1394] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1395] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1395] 0.00 0.00 1/406 ProtoMol::Grid::Grid() [464] 0.00 0.00 1/14 ProtoMol::PeriodicBoundaryConditions::set(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [653] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1396] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1396] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1397] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1397] 0.00 0.00 1/6 ProtoMol::Grid::~Grid() [736] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1398] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1398] 0.00 0.00 1/406 ProtoMol::Grid::Grid() [464] 0.00 0.00 1/14 ProtoMol::PeriodicBoundaryConditions::set(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [653] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1399] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1399] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1400] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1400] 0.00 0.00 1/6 ProtoMol::Grid::~Grid() [736] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1401] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1401] 0.00 0.00 1/406 ProtoMol::Grid::Grid() [464] 0.00 0.00 1/14 ProtoMol::PeriodicBoundaryConditions::set(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [653] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1402] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1402] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1403] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1403] 0.00 0.00 1/6 ProtoMol::Grid::~Grid() [736] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1404] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1404] 0.00 0.00 1/406 ProtoMol::Grid::Grid() [464] 0.00 0.00 1/14 ProtoMol::PeriodicBoundaryConditions::set(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [653] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1405] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1405] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1406] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1406] 0.00 0.00 1/6 ProtoMol::Grid::~Grid() [736] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1407] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [1407] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1408] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1408] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1409] 0.0 0.00 0.00 1 ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1409] 0.00 0.00 1/6 ProtoMol::Grid::~Grid() [736] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1410] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1410] 0.00 0.00 1/14 ProtoMol::PeriodicBoundaryConditions::set(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [653] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1411] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1411] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Force const*) [205] [1412] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1412] 0.00 0.00 1/6 ProtoMol::Grid::~Grid() [736] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1413] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1413] 0.00 0.00 1/14 ProtoMol::PeriodicBoundaryConditions::set(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [653] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1414] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1414] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1415] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1415] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1416] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1416] 0.00 0.00 1/14 ProtoMol::PeriodicBoundaryConditions::set(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [653] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1417] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1417] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1418] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1418] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1419] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1419] 0.00 0.00 1/14 ProtoMol::PeriodicBoundaryConditions::set(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [653] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1420] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1420] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1421] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1421] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1422] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1422] 0.00 0.00 1/14 ProtoMol::PeriodicBoundaryConditions::set(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [653] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1423] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1423] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1424] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1424] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1425] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1425] 0.00 0.00 1/14 ProtoMol::PeriodicBoundaryConditions::set(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [653] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1426] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1426] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1427] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1427] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Force const*) [205] [1428] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::shortRangeTerm(ProtoMol::Topology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, double&, ProtoMol::ScalarStructure*, unsigned int) [1428] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1429] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1429] 0.00 0.00 1/3 ProtoMol::MultiGrid::MultiGrid() [835] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1430] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1430] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1431] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1431] 0.00 0.00 1/3 ProtoMol::MultiGrid::MultiGrid() [835] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1432] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1432] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1433] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1433] 0.00 0.00 1/3 ProtoMol::MultiGrid::MultiGrid() [835] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1434] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1434] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1435] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1435] 0.00 0.00 1/4 ProtoMol::MultiGrid::MultiGrid() [786] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1436] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1436] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1437] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1437] 0.00 0.00 1/4 ProtoMol::MultiGrid::MultiGrid() [786] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1438] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1438] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1439] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1439] 0.00 0.00 1/4 ProtoMol::MultiGrid::MultiGrid() [786] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1440] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1440] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1441] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1441] 0.00 0.00 1/4 ProtoMol::MultiGrid::MultiGrid() [786] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1442] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1442] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1443] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1443] 0.00 0.00 1/4 ProtoMol::MultiGrid::MultiGrid() [788] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1444] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1444] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1445] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1445] 0.00 0.00 1/4 ProtoMol::MultiGrid::MultiGrid() [788] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1446] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1446] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1447] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1447] 0.00 0.00 1/4 ProtoMol::MultiGrid::MultiGrid() [788] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1448] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1448] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1449] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1449] 0.00 0.00 1/4 ProtoMol::MultiGrid::MultiGrid() [788] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1450] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1450] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1451] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1451] 0.00 0.00 1/4 ProtoMol::MultiGrid::MultiGrid() [790] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1452] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1452] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1453] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1453] 0.00 0.00 1/4 ProtoMol::MultiGrid::MultiGrid() [790] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1454] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1454] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1455] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1455] 0.00 0.00 1/4 ProtoMol::MultiGrid::MultiGrid() [790] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1456] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1456] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [60] [1457] 0.0 0.00 0.00 1 ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1457] 0.00 0.00 1/4 ProtoMol::MultiGrid::MultiGrid() [790] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1458] 0.0 0.00 0.00 1 ProtoMol::SphericalRestraintSystemForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) [1458] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1459] 0.0 0.00 0.00 1 ProtoMol::SphericalRestraintSystemForce::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1459] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsOther(ProtoMol::VacuumBoundaryConditions const*, ProtoMol::CubicCellManager const*) [78] [1460] 0.0 0.00 0.00 1 ProtoMol::ExternalGravitationSystemForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) [1460] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1461] 0.0 0.00 0.00 1 ProtoMol::ExternalGravitationSystemForce::~ExternalGravitationSystemForce() [1461] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] [1462] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1462] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1463] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() [1463] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1464] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::uncache() [1464] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] [1465] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1465] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] [1466] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1466] 0.00 0.00 1/20 ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [622] 0.00 0.00 1/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] [1467] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() [1467] 0.00 0.00 1/28 ProtoMol::CnSwitchingFunction::CnSwitchingFunction(double, double, double, double) [599] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1468] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1468] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1469] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::uncache() [1469] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1470] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::uncache() [1470] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1471] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1471] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] [1472] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1472] 0.00 0.00 1/29 ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [598] 0.00 0.00 1/20 ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [622] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] [1473] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1473] 0.00 0.00 1/28 ProtoMol::CnSwitchingFunction::CnSwitchingFunction(double, double, double, double) [599] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1474] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1474] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] [1475] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1475] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] [1476] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() [1476] 0.00 0.00 1/173 ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [495] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1477] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1477] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1478] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1478] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsOther(ProtoMol::VacuumBoundaryConditions const*, ProtoMol::CubicCellManager const*) [78] [1479] 0.0 0.00 0.00 1 ProtoMol::ExternalMagneticFieldExtendedForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) [1479] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1480] 0.0 0.00 0.00 1 ProtoMol::ExternalMagneticFieldExtendedForce::ExternalMagneticFieldExtendedForce() [1480] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1481] 0.0 0.00 0.00 1 ProtoMol::ExternalMagneticFieldExtendedForce::~ExternalMagneticFieldExtendedForce() [1481] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1482] 0.0 0.00 0.00 1 ProtoMol::IMD::imd_handshake(void*) [1482] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1483] 0.0 0.00 0.00 1 ProtoMol::rtod(std::vector > const&) [1483] 0.00 0.00 1/1 ProtoMol::Timer::getTime() const [1646] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1484] 0.0 0.00 0.00 1 ProtoMol::Stack::addElement(unsigned int) [1484] ----------------------------------------------- 0.00 0.00 1/1 global constructors keyed to _ZN8ProtoMol14TimerStatistic5timerE [1807] [1485] 0.0 0.00 0.00 1 ProtoMol::Timer::Timer() [1485] 0.00 0.00 4/3024 ProtoMol::Report::MyStreamer::operator<<(bool) [388] 0.00 0.00 2/5543 ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [370] 0.00 0.00 2/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1486] 0.0 0.00 0.00 1 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [1486] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Value::operator unsigned int() const [354] [1487] 0.0 0.00 0.00 1 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::init() [1487] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Topology::doMake(std::basic_string, std::allocator >&, std::vector >) const [1659] [1488] 0.0 0.00 0.00 1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(unsigned int) [1488] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1489] 0.0 0.00 0.00 1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [1489] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Value::read(std::basic_istream >&) [74] [1490] 0.0 0.00 0.00 1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::read(std::basic_istream >&) [1490] 0.00 0.00 1/14053 ProtoMol::toReal(std::basic_string, std::allocator > const&, double&) [355] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1491] 0.0 0.00 0.00 1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(int) [1491] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Value::read(std::basic_istream >&) [74] [1492] 0.0 0.00 0.00 1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::read(std::basic_istream >&) [1492] 0.00 0.00 1/6020 ProtoMol::toInt(std::basic_string, std::allocator > const&, int&) [368] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1493] 0.0 0.00 0.00 1 ProtoMol::Value::Value(ProtoMol::Value const&) [1493] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1494] 0.0 0.00 0.00 1 ProtoMol::Value::Value, std::allocator >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >(std::basic_string, std::allocator > const&, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> const&, ProtoMol::Value::Undefined const*) [1494] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] [1495] 0.0 0.00 0.00 1 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&) [1495] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1496] 0.0 0.00 0.00 1 ProtoMol::IMDElf::~IMDElf() [1496] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1497] 0.0 0.00 0.00 1 ProtoMol::Report::MyStreamer::setAllNodes(bool) [1497] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::OutputCache::~OutputCache() [1164] [1498] 0.0 0.00 0.00 1 ProtoMol::iSGPAR::~iSGPAR() [1498] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1499] 0.0 0.00 0.00 1 ProtoMol::BSpline::BSpline(ProtoMol::BSpline const&) [1499] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::kill() [5823] [1500] 0.0 0.00 0.00 1 ProtoMol::Factory::~Factory() [1500] 0.00 0.00 1/1 ProtoMol::IntegratorFactoryDetails::IntegratorFactoryDetails() [1253] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::kill() [5825] [1501] 0.0 0.00 0.00 1 ProtoMol::Factory::~Factory() [1501] 0.00 0.00 1/1 ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) [1250] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::kill() [5827] [1502] 0.0 0.00 0.00 1 ProtoMol::Factory::~Factory() [1502] 0.00 0.00 1/1 ProtoMol::ForceFactoryDetails::~ForceFactoryDetails() [1217] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::kill() [5830] [1503] 0.0 0.00 0.00 1 ProtoMol::Factory::~Factory() [1503] 0.00 0.00 1/1 ProtoMol::OutputFactoryDetails::makeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [1233] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1504] 0.0 0.00 0.00 1 ProtoMol::Hermite::~Hermite() [1504] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1505] 0.0 0.00 0.00 1 ProtoMol::TimeRep::TimeRep(double, double, double) [1505] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1506] 0.0 0.00 0.00 1 ProtoMol::TimeRep::operator+=(ProtoMol::TimeRep const&) [1506] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1507] 0.0 0.00 0.00 1 ProtoMol::Constant::print() [1507] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Integrator::adoptMediForceModifier(ProtoMol::Modifier*) [215] [1508] 0.0 0.00 0.00 1 ProtoMol::Modifier::doInitialize() [1508] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1509] 0.0 0.00 0.00 1 ProtoMol::Parallel::setPipeSize(int) [1509] 0.00 0.00 1/6 ProtoMol::Parallel::recv(ProtoMol::Vector3DBlock*, int) [740] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1510] 0.0 0.00 0.00 1 ProtoMol::Parallel::init(int&, char**&) [1510] 0.00 0.00 2/4 ProtoMol::changeDirectory(std::basic_string, std::allocator > const&) [776] 0.00 0.00 1/15702 ProtoMol::Report::MyStreamer::operator<<(char) [353] 0.00 0.00 1/4610 ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [378] 0.00 0.00 1/1 ProtoMol::Parallel::Parallel() [1513] 0.00 0.00 1/2 ProtoMol::Parallel::finalize() [907] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1511] 0.0 0.00 0.00 1 ProtoMol::Parallel::setMode(ProtoMol::AbstractEnumType) [1511] 0.00 0.00 1/6 ProtoMol::Parallel::recv(ProtoMol::Vector3DBlock*, int) [740] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1512] 0.0 0.00 0.00 1 ProtoMol::Parallel::Parallel() [1512] 0.00 0.00 2/4 ProtoMol::changeDirectory(std::basic_string, std::allocator > const&) [776] 0.00 0.00 2/18 ProtoMol::getUserName() [635] 0.00 0.00 1/6 ProtoMol::Parallel::recv(ProtoMol::Vector3DBlock*, int) [740] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Parallel::init(int&, char**&) [1510] [1513] 0.0 0.00 0.00 1 ProtoMol::Parallel::Parallel() [1513] 0.00 0.00 2/9362 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, int const&) [362] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1514] 0.0 0.00 0.00 1 ProtoMol::PARReader::open(ProtoMol::PAR::CharmmTypeEnum) [1514] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1515] 0.0 0.00 0.00 1 ProtoMol::PSFReader::~PSFReader() [1515] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1516] 0.0 0.00 0.00 1 ProtoMol::XYZReader::tryFormat() [1516] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1517] 0.0 0.00 0.00 1 ProtoMol::XYZWriter::write(ProtoMol::Vector3DBlock const&, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [1517] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::OutputScreen::OutputScreen() [221] [1518] 0.0 0.00 0.00 1 ProtoMol::operator==(ProtoMol::Value const&, ProtoMol::Value const&) [1518] 0.00 0.00 8/57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [558] 0.00 0.00 4/15 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(bool&) const [651] 0.00 0.00 3/279 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [476] 0.00 0.00 2/2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(double&) const [1108] 0.00 0.00 2/2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const [1109] 0.00 0.00 2/2 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(unsigned int&) const [1110] 0.00 0.00 1/1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [1652] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1519] 0.0 0.00 0.00 1 ProtoMol::OutputBSDL::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1519] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1520] 0.0 0.00 0.00 1 ProtoMol::OutputBSDL::view(ProtoMol::Vector3DBlock const*) const [1520] 0.00 0.00 1/18 global constructors keyed to _ZN8ProtoMol6Output5scopeE [633] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::OutputCollection::adoptOutput(ProtoMol::Output*) [109] [1521] 0.0 0.00 0.00 1 ProtoMol::OutputCache::temperatureForWater() const [1521] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1522] 0.0 0.00 0.00 1 ProtoMol::ExtendedForce::makeTimeForce(ProtoMol::Force*) const [1522] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1523] 0.0 0.00 0.00 1 ProtoMol::DLMCIntegrator::doMake(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) const [1523] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [742] [1524] 0.0 0.00 0.00 1 ProtoMol::BondSystemForce::getKeyword() const [1524] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Force::make(std::basic_string, std::allocator >&, std::vector > const&) const [750] [1525] 0.0 0.00 0.00 1 ProtoMol::BondSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [1525] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [742] [1526] 0.0 0.00 0.00 1 ProtoMol::AngleSystemForce::getKeyword() const [1526] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Force::make(std::basic_string, std::allocator >&, std::vector > const&) const [750] [1527] 0.0 0.00 0.00 1 ProtoMol::AngleSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [1527] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1528] 0.0 0.00 0.00 1 ProtoMol::OutputFinalPDBPos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1528] 0.00 0.00 1/6 ProtoMol::Output::make(std::basic_string, std::allocator >&, std::vector > const&) const [752] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1529] 0.0 0.00 0.00 1 ProtoMol::OutputFinalXYZPos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1529] 0.00 0.00 1/6 ProtoMol::Output::make(std::basic_string, std::allocator >&, std::vector > const&) const [752] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1530] 0.0 0.00 0.00 1 ProtoMol::OutputFinalXYZVel::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1530] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1531] 0.0 0.00 0.00 1 ProtoMol::OutputPDBFramePos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1531] 0.00 0.00 1/18 global constructors keyed to _ZN8ProtoMol6Output5scopeE [633] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1532] 0.0 0.00 0.00 1 ProtoMol::OutputTemperatures::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1532] 0.00 0.00 1/9 ProtoMol::OutputFile::~OutputFile() [681] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1533] 0.0 0.00 0.00 1 ProtoMol::C1SwitchingFunction::hessian(ProtoMol::Vector3D const&, double) const [1533] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [742] [1534] 0.0 0.00 0.00 1 ProtoMol::DihedralSystemForce::getKeyword() const [1534] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Force::make(std::basic_string, std::allocator >&, std::vector > const&) const [750] [1535] 0.0 0.00 0.00 1 ProtoMol::DihedralSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [1535] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [742] [1536] 0.0 0.00 0.00 1 ProtoMol::ImproperSystemForce::getKeyword() const [1536] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Force::make(std::basic_string, std::allocator >&, std::vector > const&) const [750] [1537] 0.0 0.00 0.00 1 ProtoMol::ImproperSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [1537] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1538] 0.0 0.00 0.00 1 ProtoMol::OutputDCDTrajectory::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1538] 0.00 0.00 1/18 global constructors keyed to _ZN8ProtoMol6Output5scopeE [633] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [122] [1539] 0.0 0.00 0.00 1 ProtoMol::SemiGenericTopology::minimalDifference(double const&, double const&, double const&, double const&, double const&, double const&) const [1539] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1540] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1540] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1541] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1541] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1542] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1542] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1543] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1543] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1544] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1544] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1545] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1545] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Makeable::getParameters() const [117] [1546] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1546] 0.00 0.00 1/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 1/4 ProtoMol::RangeSwitchingFunction::getParameters(std::vector >&) const [796] 0.00 0.00 1/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 1/72 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [549] 0.00 0.00 1/14227 ProtoMol::Value::operator unsigned int() const [354] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Makeable::getParameters() const [117] [1547] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1547] 0.00 0.00 4/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 1/4 ProtoMol::RangeSwitchingFunction::getParameters(std::vector >&) const [797] 0.00 0.00 1/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 1/72 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [549] 0.00 0.00 1/14227 ProtoMol::Value::operator unsigned int() const [354] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1548] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1548] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1549] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1549] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1550] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1550] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1551] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1551] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1552] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1552] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1553] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1553] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1554] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1554] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1555] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1555] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1556] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1556] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1557] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1557] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1558] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1558] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1559] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1559] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1560] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1560] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Makeable::getParameters() const [117] [1561] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [1561] 0.00 0.00 1/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 1/4 ProtoMol::RangeSwitchingFunction::getParameters(std::vector >&) const [797] 0.00 0.00 1/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 1/72 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [549] 0.00 0.00 1/14227 ProtoMol::Value::operator unsigned int() const [354] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1562] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1562] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1563] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1563] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1564] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1564] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1565] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1565] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1566] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1566] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1567] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1567] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1568] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1568] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1569] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1569] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1570] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1570] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1571] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1571] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1572] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1572] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1573] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1573] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1574] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1574] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1575] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1575] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1576] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1576] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1577] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1577] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1578] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1578] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1579] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1579] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1580] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1580] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1581] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1581] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1582] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1582] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1583] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1583] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1584] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1584] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1585] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1585] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1586] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1586] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1587] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1587] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1588] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1588] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1589] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1589] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1590] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1590] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Makeable::getParameters() const [117] [1591] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1591] 0.00 0.00 2/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 1/4 ProtoMol::RangeSwitchingFunction::getParameters(std::vector >&) const [797] 0.00 0.00 1/4 ProtoMol::RangeSwitchingFunction::getParameters(std::vector >&) const [796] 0.00 0.00 1/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 1/72 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [549] 0.00 0.00 1/14227 ProtoMol::Value::operator unsigned int() const [354] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1592] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1592] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1593] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1593] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1594] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1594] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1595] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1595] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1596] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1596] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1597] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1597] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1598] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1598] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1599] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1599] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1600] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1600] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1601] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1601] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1602] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1602] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1603] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1603] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1604] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1604] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1605] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1605] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1606] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1606] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1607] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1607] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1608] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1608] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1609] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1609] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1610] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1610] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1611] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1611] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1612] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1612] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Makeable::getParameters() const [117] [1613] 0.0 0.00 0.00 1 ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [1613] 0.00 0.00 2/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 1/4 ProtoMol::RangeSwitchingFunction::getParameters(std::vector >&) const [796] 0.00 0.00 1/932 ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [424] 0.00 0.00 1/72 ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [549] 0.00 0.00 1/14227 ProtoMol::Value::operator unsigned int() const [354] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1614] 0.0 0.00 0.00 1 ProtoMol::OutputFinalXYZBinPos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1614] 0.00 0.00 1/6 ProtoMol::Output::make(std::basic_string, std::allocator >&, std::vector > const&) const [752] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1615] 0.0 0.00 0.00 1 ProtoMol::OutputFinalXYZBinVel::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1615] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1616] 0.0 0.00 0.00 1 ProtoMol::OutputREMHistoryFile::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1616] 0.00 0.00 1/9 ProtoMol::OutputFile::~OutputFile() [681] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1617] 0.0 0.00 0.00 1 ProtoMol::OutputXYZTrajectoryPos::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1617] 0.00 0.00 1/18 global constructors keyed to _ZN8ProtoMol6Output5scopeE [633] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1618] 0.0 0.00 0.00 1 ProtoMol::HarmDihedralSystemForce::getParameterSize() const [1618] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1619] 0.0 0.00 0.00 1 ProtoMol::ReducedHessLennardJones::operator()(double, double, double, double, ProtoMol::Vector3D const&, ProtoMol::GenericTopology const*, int, int, double, double, ProtoMol::Matrix3by3 const&, ProtoMol::ExclusionClass) const [1619] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1620] 0.0 0.00 0.00 1 ProtoMol::IntegratorFactoryDetails::doRegisterHelpText() const [1620] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1621] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullSystemForce >::getKeyword() const [1621] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1622] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullSystemForce >::getKeyword() const [1622] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1623] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullSystemForce >::getKeyword() const [1623] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1624] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullSystemForce >::getKeyword() const [1624] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1625] 0.0 0.00 0.00 1 ProtoMol::NonbondedFullSystemForce >::getKeyword() const [1625] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1626] 0.0 0.00 0.00 1 ProtoMol::OutputXYZBinTrajectoryPos::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1626] 0.00 0.00 1/18 global constructors keyed to _ZN8ProtoMol6Output5scopeE [633] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerOutputExemplars() [628] [1627] 0.0 0.00 0.00 1 ProtoMol::OutputXYZBinTrajectoryVel::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1627] 0.00 0.00 1/18 global constructors keyed to _ZN8ProtoMol6Output5scopeE [633] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::SemiGenericTopology::getBoundingbox(ProtoMol::Vector3DBlock const&, ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [419] [1628] 0.0 0.00 0.00 1 ProtoMol::PeriodicBoundaryConditions::getDefaults(ProtoMol::Vector3DBlock const&) const [1628] 0.00 0.00 12/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 4/330 ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [472] 0.00 0.00 3/1354 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [410] 0.00 0.00 2/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 1/2 ProtoMol::Vector3DBlock::boundingbox(ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [918] 0.00 0.00 1/9 ProtoMol::Value::Value(double, ProtoMol::Value::Undefined const*) [683] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1629] 0.0 0.00 0.00 1 ProtoMol::PeriodicBoundaryConditions::minimalPosition(double const&, double const&, double const&) const [1629] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1630] 0.0 0.00 0.00 1 ProtoMol::PeriodicBoundaryConditions::minimalDifference(double const&, double const&, double const&, double const&, double const&, double const&) const [1630] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1631] 0.0 0.00 0.00 1 ProtoMol::ModifierPostForceThermostat::doPrint() const [1631] 0.00 0.00 1/20 ProtoMol::Integrator::~Integrator() [620] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [63] [1632] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1632] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1633] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1633] 0.00 0.00 4/116 std::vector >::~vector() [523] 0.00 0.00 2/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1634] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::getParameterSize() const [1634] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1635] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1635] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1636] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1636] 0.00 0.00 2/113 ProtoMol::SystemForce::~SystemForce() [524] 0.00 0.00 2/116 std::vector >::~vector() [523] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Force::make(std::basic_string, std::allocator >&, std::vector > const&) const [750] [1637] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::doMake(std::basic_string, std::allocator >&, std::vector >) const [1637] 0.00 0.00 1/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 1/4 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(unsigned int) [785] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1638] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1638] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Force::make(std::basic_string, std::allocator >&, std::vector > const&) const [750] [1639] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::doMake(std::basic_string, std::allocator >&, std::vector >) const [1639] 0.00 0.00 1/506 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [441] 0.00 0.00 1/4 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(unsigned int) [785] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1640] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::getKeyword() const [1640] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1641] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [1641] 0.00 0.00 2/116 std::vector >::~vector() [523] 0.00 0.00 1/113 ProtoMol::SystemForce::~SystemForce() [524] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1642] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce >::getKeyword() const [1642] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1643] 0.0 0.00 0.00 1 ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getKeyword() const [1643] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1644] 0.0 0.00 0.00 1 ProtoMol::MagneticDipoleMirrorSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [1644] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1645] 0.0 0.00 0.00 1 ProtoMol::Force::makeCompareForce(ProtoMol::Force*, ProtoMol::CompareForce*) const [1645] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::rtod(std::vector > const&) [1483] [1646] 0.0 0.00 0.00 1 ProtoMol::Timer::getTime() const [1646] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Value::getDefinitionTypeString() const [48] [1647] 0.0 0.00 0.00 1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [1647] 0.00 0.00 1/2 ProtoMol::toString(std::vector > const&) [908] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Value::getDefinitionTypeString() const [48] [1648] 0.0 0.00 0.00 1 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getTypeString() const [1648] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&, ProtoMol::Value::Undefined const*) [711] [1649] 0.0 0.00 0.00 1 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintTypeString() const [1649] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Value::Value(ProtoMol::Vector3D const&) [493] [1650] 0.0 0.00 0.00 1 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::clone() const [1650] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Value::Value(std::basic_string, std::allocator > const&) [5711] [1651] 0.0 0.00 0.00 1 ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getType() const [1651] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::operator==(ProtoMol::Value const&, ProtoMol::Value const&) [1518] [1652] 0.0 0.00 0.00 1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [1652] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Value::set(ProtoMol::Value) [593] [1653] 0.0 0.00 0.00 1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(double&) const [1653] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Value::set(ProtoMol::Value) [593] [1654] 0.0 0.00 0.00 1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(double&) const [1654] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Value::set(ProtoMol::Value) [593] [1655] 0.0 0.00 0.00 1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(unsigned int&) const [1655] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [81] [1656] 0.0 0.00 0.00 1 ProtoMol::Output::getScope() const [1656] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1657] 0.0 0.00 0.00 1 ProtoMol::TimeRep::operator-(ProtoMol::TimeRep const&) const [1657] ----------------------------------------------- 1 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] [1658] 0.0 0.00 0.00 1 ProtoMol::Makeable::checkParameterTypes(std::vector > const&) const [1658] 0.00 0.00 6/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 2/37 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(ProtoMol::Vector3D&) const [584] 0.00 0.00 2/57 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [558] 1 ProtoMol::OutputScreen::getParameters(std::vector >&) const [207] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::GenericTopology::make(std::basic_string, std::allocator >&, std::vector > const&) const [100] [1659] 0.0 0.00 0.00 1 ProtoMol::Topology::doMake(std::basic_string, std::allocator >&, std::vector >) const [1659] 0.00 0.00 5/10698 ProtoMol::Value::operator bool() const [359] 0.00 0.00 1/44 ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Value const&) [577] 0.00 0.00 1/16 std::basic_string, std::allocator > ProtoMol::toString(unsigned int) [646] 0.00 0.00 1/1 ProtoMol::PeriodicBoundaryConditions::make(std::basic_string, std::allocator >&, std::vector >) [1389] 0.00 0.00 1/1 ProtoMol::CubicCellManager::make(std::basic_string, std::allocator >&, std::vector >) [1194] 0.00 0.00 1/1 ProtoMol::GenericTopology::GenericTopology(double, ProtoMol::AbstractEnumType const&) [1184] 0.00 0.00 1/3 ProtoMol::ArrayCellListStructure::ArrayCellListStructure() [817] 0.00 0.00 1/14227 ProtoMol::Value::operator unsigned int() const [354] 0.00 0.00 1/1 ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(unsigned int) [1488] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1660] 0.0 0.00 0.00 1 ProtoMol::AngleInfo::getBond(unsigned int) const [1660] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1661] 0.0 0.00 0.00 1 std::deque >::clear() [1661] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1662] 0.0 0.00 0.00 1 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::CompareForce::CompareError const&) [1662] ----------------------------------------------- 0.00 0.00 1/1 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::lower_bound(std::pair const&) [1711] [1663] 0.0 0.00 0.00 1 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair const&) [1663] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Integrator::getIntegratorDefinitionAll() const [283] [1664] 0.0 0.00 0.00 1 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::IntegratorDefinition const&) [1664] 0.00 0.00 7/20 ProtoMol::MakeableDefinition::MakeableDefinition(ProtoMol::MakeableDefinition const&) [621] 0.00 0.00 1/8 ProtoMol::MakeableDefinition::~MakeableDefinition() [690] ----------------------------------------------- 1 ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [76] [1665] 0.0 0.00 0.00 1 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput const&) [1665] 1 __gnu_cxx::__normal_iterator > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput>(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput const&, __false_type) [1714] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1666] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1666] ----------------------------------------------- 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1117] [1667] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1667] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1668] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1668] ----------------------------------------------- 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1117] [1669] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1669] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1670] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1670] ----------------------------------------------- 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1117] [1671] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1671] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1672] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1672] ----------------------------------------------- 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1117] [1673] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1673] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1674] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1674] 0.00 0.00 764/28186 std::vector >::vector(std::vector > const&) [349] ----------------------------------------------- 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1117] [1675] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1675] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1676] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1676] ----------------------------------------------- 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1117] [1677] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1677] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1678] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1678] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) [103] [1679] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1679] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) [103] [1680] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1680] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1681] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1681] ----------------------------------------------- 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1118] [1682] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1682] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1683] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1683] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1684] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1684] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::PSFReader::read(ProtoMol::PSF&) [277] [1685] 0.0 0.00 0.00 1 std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Ngrp const&) [1685] ----------------------------------------------- 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1118] [1686] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1686] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1687] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1687] ----------------------------------------------- 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1118] [1688] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1688] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1689] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1689] ----------------------------------------------- 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1118] [1690] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1690] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1691] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1691] ----------------------------------------------- 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1118] [1692] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1692] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1693] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1693] ----------------------------------------------- 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1118] [1694] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1694] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1695] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1695] ----------------------------------------------- 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1118] [1696] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1696] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1697] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1697] ----------------------------------------------- 0.00 0.00 1/1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1118] [1698] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1698] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1699] 0.0 0.00 0.00 1 std::vector >::operator=(std::vector > const&) [1699] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [1700] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1700] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [1701] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1701] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [1702] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1702] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [20] [1703] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1703] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] [1704] 0.0 0.00 0.00 1 std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1704] 0.00 0.00 45/46 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [573] 0.00 0.00 1/47 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [572] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::parseCommandLine(int, char**, ProtoMol::Configuration const*, void (*)(ProtoMol::GenericTopology const*)) [1196] [1705] 0.0 0.00 0.00 1 std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > >::_M_fill_insert(__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [1705] 0.00 0.00 1/1 __gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > >(__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&, __false_type) [1715] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::ForceFactoryDetails::updateCache() const [44] [1706] 0.0 0.00 0.00 1 std::vector, std::allocator >, std::allocator, std::allocator > > >::erase(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >) [1706] 0.00 0.00 62/534 std::_Rb_tree, std::allocator >, std::basic_string, std::allocator > >, std::pair, std::allocator >, std::basic_string, std::allocator > >, std::_Identity, std::allocator >, std::basic_string, std::allocator > > >, std::less, std::allocator >, std::basic_string, std::allocator > > >, std::allocator, std::allocator >, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator >, std::basic_string, std::allocator > > >*) [436] 0.00 0.00 31/97 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [532] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1707] 0.0 0.00 0.00 1 std::vector, std::allocator > >::erase(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >) [1707] ----------------------------------------------- 158 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Value>, std::_Select1st, std::allocator > const, ProtoMol::Value> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Value> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Value> >*) [1708] 0.00 0.00 1/1 main [16] [1708] 0.0 0.00 0.00 1+158 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Value>, std::_Select1st, std::allocator > const, ProtoMol::Value> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Value> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Value> >*) [1708] 0.00 0.00 158/14227 ProtoMol::Value::operator unsigned int() const [354] 158 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Value>, std::_Select1st, std::allocator > const, ProtoMol::Value> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Value> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Value> >*) [1708] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1709] 0.0 0.00 0.00 1 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::HelpText>, std::_Select1st, std::allocator > const, ProtoMol::HelpText> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::HelpText> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::HelpText> >*) [1709] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1710] 0.0 0.00 0.00 1 std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::find(std::basic_string, std::allocator > const&) [1710] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::buildExclusionTable(ProtoMol::GenericTopology*, ProtoMol::AbstractEnumType const&) [1230] [1711] 0.0 0.00 0.00 1 std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::lower_bound(std::pair const&) [1711] 0.00 0.00 1/9 __gnu_cxx::__normal_iterator > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair>(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair const&, __false_type) [686] 0.00 0.00 1/1 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair const&) [1663] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1712] 0.0 0.00 0.00 1 std::_Rb_tree, std::_Select1st >, std::less, std::allocator > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair const&) [1712] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1713] 0.0 0.00 0.00 1 void std::__push_heap<__gnu_cxx::__normal_iterator > >, int, ProtoMol::Vector3D, bool (*)(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&)>(__gnu_cxx::__normal_iterator > >, int, int, ProtoMol::Vector3D, bool (*)(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&)) [1713] ----------------------------------------------- 1 std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput const&) [1665] [1714] 0.0 0.00 0.00 1 __gnu_cxx::__normal_iterator > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput>(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput const&, __false_type) [1714] 1 ProtoMol::IntegratorFactoryDetails::IntegratorInput::IntegratorInput(ProtoMol::IntegratorFactoryDetails::IntegratorInput const&) [763] ----------------------------------------------- 0.00 0.00 1/1 std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > >::_M_fill_insert(__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [1705] [1715] 0.0 0.00 0.00 1 __gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > >(__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&, __false_type) [1715] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1716] 0.0 0.00 0.00 1 ProtoMol::TimeRep* std::__uninitialized_fill_n_aux(ProtoMol::TimeRep*, unsigned int, ProtoMol::TimeRep const&, __false_type) [1716] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1717] 0.0 0.00 0.00 1 std::vector, std::allocator >, std::allocator, std::allocator > > >* std::__uninitialized_fill_n_aux, std::allocator >, std::allocator, std::allocator > > >*, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > >(std::vector, std::allocator >, std::allocator, std::allocator > > >*, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&, __false_type) [1717] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::OutputCache::OutputCache() [1163] [1718] 0.0 0.00 0.00 1 std::vector >* std::__uninitialized_fill_n_aux >*, unsigned int, std::vector > >(std::vector >*, unsigned int, std::vector > const&, __false_type) [1718] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [1213] [1719] 0.0 0.00 0.00 1 std::vector >* std::__uninitialized_fill_n_aux >*, unsigned int, std::vector > >(std::vector >*, unsigned int, std::vector > const&, __false_type) [1719] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1720] 0.0 0.00 0.00 1 void std::fill<__gnu_cxx::__normal_iterator > >, ProtoMol::ExclusionPair>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, ProtoMol::ExclusionPair const&) [1720] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1721] 0.0 0.00 0.00 1 float* std::fill_n(float*, unsigned int, float const&) [1721] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1722] 0.0 0.00 0.00 1 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1722] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1723] 0.0 0.00 0.00 1 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1723] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1724] 0.0 0.00 0.00 1 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1724] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1725] 0.0 0.00 0.00 1 non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1725] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1726] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1726] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1727] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1727] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1728] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1728] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1729] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1729] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1730] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1730] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [742] [1731] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameterSize() const [1731] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1732] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1732] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1733] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1733] ----------------------------------------------- 0.00 0.00 1/1 ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [50] [1734] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1734] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1735] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1735] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1736] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1736] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1737] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1737] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1738] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1738] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1739] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1739] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1740] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1740] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1741] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1741] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1742] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1742] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1743] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1743] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1744] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1744] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1745] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1745] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1746] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1746] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1747] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1747] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1748] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1748] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1749] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1749] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1750] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1750] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1751] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1751] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1752] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1752] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1753] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1753] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1754] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1754] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1755] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1755] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1756] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1756] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1757] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1757] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1758] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1758] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1759] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::uncache() [1759] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1760] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::uncache() [1760] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1761] 0.0 0.00 0.00 1 virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::uncache() [1761] ----------------------------------------------- 0.00 0.00 1/1 main [16] [1762] 0.0 0.00 0.00 1 __tcf_0 [1762] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1763] 0.0 0.00 0.00 1 __tcf_0 [1763] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1764] 0.0 0.00 0.00 1 __tcf_0 [1764] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1765] 0.0 0.00 0.00 1 __tcf_0 [1765] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1766] 0.0 0.00 0.00 1 __tcf_0 [1766] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1767] 0.0 0.00 0.00 1 __tcf_0 [1767] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1768] 0.0 0.00 0.00 1 __tcf_0 [1768] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1769] 0.0 0.00 0.00 1 __tcf_0 [1769] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1770] 0.0 0.00 0.00 1 __tcf_1 [1770] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1771] 0.0 0.00 0.00 1 __tcf_1 [1771] ----------------------------------------------- 0.00 0.00 1/1 _fini [18] [1772] 0.0 0.00 0.00 1 __tcf_4 [1772] ----------------------------------------------- This table describes the call tree of the program, and was sorted by the total amount of time spent in each function and its children. Each entry in this table consists of several lines. The line with the index number at the left hand margin lists the current function. The lines above it list the functions that called this function, and the lines below it list the functions this one called. This line lists: index A unique number given to each element of the table. Index numbers are sorted numerically. The index number is printed next to every function name so it is easier to look up where the function in the table. % time This is the percentage of the `total' time that was spent in this function and its children. Note that due to different viewpoints, functions excluded by options, etc, these numbers will NOT add up to 100%. self This is the total amount of time spent in this function. children This is the total amount of time propagated into this function by its children. called This is the number of times the function was called. If the function called itself recursively, the number only includes non-recursive calls, and is followed by a `+' and the number of recursive calls. name The name of the current function. The index number is printed after it. If the function is a member of a cycle, the cycle number is printed between the function's name and the index number. For the function's parents, the fields have the following meanings: self This is the amount of time that was propagated directly from the function into this parent. children This is the amount of time that was propagated from the function's children into this parent. called This is the number of times this parent called the function `/' the total number of times the function was called. Recursive calls to the function are not included in the number after the `/'. name This is the name of the parent. The parent's index number is printed after it. If the parent is a member of a cycle, the cycle number is printed between the name and the index number. If the parents of the function cannot be determined, the word `' is printed in the `name' field, and all the other fields are blank. For the function's children, the fields have the following meanings: self This is the amount of time that was propagated directly from the child into the function. children This is the amount of time that was propagated from the child's children to the function. called This is the number of times the function called this child `/' the total number of times the child was called. Recursive calls by the child are not listed in the number after the `/'. name This is the name of the child. The child's index number is printed after it. If the child is a member of a cycle, the cycle number is printed between the name and the index number. If there are any cycles (circles) in the call graph, there is an entry for the cycle-as-a-whole. This entry shows who called the cycle (as parents) and the members of the cycle (as children.) The `+' recursive calls entry shows the number of function calls that were internal to the cycle, and the calls entry for each member shows, for that member, how many times it was called from other members of the cycle. Index by function name [1128] global constructors keyed to _ZN8ProtoMol11BSplineEnum3strE [1453] ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [639] ProtoMol::CoulombEwaldRealForce::getParameters(std::vector >&) const [721] global constructors keyed to _ZN8ProtoMol11FFTInternalD2Ev [1454] ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [999] ProtoMol::DMDLeapfrogIntegrator::getParameters(std::vector >&) const [1129] global constructors keyed to _ZN8ProtoMol12CoulombForce7keywordE [1455] ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1000] ProtoMol::DihedralHMCIntegrator::getParameters(std::vector >&) const [1130] global constructors keyed to _ZN8ProtoMol12ParallelEnum3strE [1456] ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [852] ProtoMol::FrictionExtendedForce::getParameters(std::vector >&) const [1131] global constructors keyed to _ZN8ProtoMol13ExclusionEnum3strE [1457] ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1001] ProtoMol::OutputREMExchangeRate::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1132] global constructors keyed to _ZN8ProtoMol14ThermostatEnum3strE [1458] ProtoMol::SphericalRestraintSystemForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) [265] ProtoMol::PaulTrapExtendedForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [1133] global constructors keyed to _ZN8ProtoMol15InputPosVelEnum3strE [1459] ProtoMol::SphericalRestraintSystemForce::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1002] ProtoMol::BSplineMOLLYIntegrator::getParameters(std::vector >&) const [1134] global constructors keyed to _ZN8ProtoMol17LennardJonesForce7keywordE [1460] ProtoMol::ExternalGravitationSystemForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) [853] ProtoMol::OutputXYZTrajectoryPos::getParameters(std::vector >&) const [33] global constructors keyed to _ZN8ProtoMol18LeapfrogIntegrator7keywordE [1461] ProtoMol::ExternalGravitationSystemForce::~ExternalGravitationSystemForce() [1617] ProtoMol::OutputXYZTrajectoryPos::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1135] global constructors keyed to _ZN8ProtoMol19ConstraintValueEnum3strE [242] ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [795] ProtoMol::OutputXYZTrajectoryVel::getParameters(std::vector >&) const [807] global constructors keyed to _ZN8ProtoMol20OutputREMHistoryFile7keywordE [1462] ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [796] ProtoMol::RangeSwitchingFunction::getParameters(std::vector >&) const [1136] global constructors keyed to _ZN8ProtoMol21InputOutputIdentifier7keywordE [1463] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() [797] ProtoMol::RangeSwitchingFunction::getParameters(std::vector >&) const [1137] global constructors keyed to _ZN8ProtoMol22registerForceExemplarsEPKNS_15GenericTopologyE [4] ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [571] ProtoMol::ShiftSwitchingFunction::getParameters(std::vector >&) const [1138] global constructors keyed to _ZN8ProtoMol23ModifierMetaRattleShakeC2Edii [2] ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [717] ProtoMol::TopologyFactoryDetails::doRegisterHelpText() const [1139] global constructors keyed to _ZN8ProtoMol26LennardJonesTableForceBase7keywordE [243] ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [114] ProtoMol::TopologyFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [1140] global constructors keyed to _ZN8ProtoMol28registerForceExemplarsBondedEPKNS_26PeriodicBoundaryConditionsE [1464] ProtoMol::NonbondedSimpleFullSystemForce >::uncache() [1003] ProtoMol::TopologyFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) const [1141] global constructors keyed to _ZN8ProtoMol28registerForceExemplarsCutoffEPKNS_26PeriodicBoundaryConditionsEPKNS_16CubicCellManagerE [5] ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [77] ProtoMol::TopologyFactoryDetails::doPrint() const [1142] global constructors keyed to _ZN8ProtoMol36CoulombMultiGridDirectTableForceBase7keywordE [12] ProtoMol::NonbondedSimpleFullSystemForce >::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [495] ProtoMol::CutoffSwitchingFunction::getParameters(std::vector >&) const [1143] global constructors keyed to _ZN8ProtoMol3PAR9Nonbonded26SIGMA_CHARMM19_TO_CHARMM28E [244] ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1004] ProtoMol::HarmDihedralSystemForce::getIdNoAlias() const [633] global constructors keyed to _ZN8ProtoMol6Output5scopeE [1465] ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1005] ProtoMol::HarmDihedralSystemForce::getParameters(std::vector >&) const [1144] global constructors keyed to _ZN8ProtoMol9ValueEnum3strE [3] ProtoMol::NonbondedSimpleFullSystemForce >::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int, int, int) [1618] ProtoMol::HarmDihedralSystemForce::getParameterSize() const [1145] global constructors keyed to main [14] ProtoMol::NonbondedSimpleFullSystemForce >::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1619] ProtoMol::ReducedHessLennardJones::operator()(double, double, double, double, ProtoMol::Vector3D const&, ProtoMol::GenericTopology const*, int, int, double, double, ProtoMol::Matrix3by3 const&, ProtoMol::ExclusionClass) const [722] ProtoMol::FFTComplex::forward() [245] ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [578] ProtoMol::CmpCnCnSwitchingFunction::getParameters(std::vector >&) const [1146] ProtoMol::ForceGroup::uncache() [1466] ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [13] ProtoMol::CmpCnCnSwitchingFunction::operator()(double&, double&, double) const [723] ProtoMol::ForceGroup::~ForceGroup() [1467] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() [1006] ProtoMol::ElectricFieldSystemForce::getParameters(std::vector >&) const [1147] ProtoMol::ForceGroup::~ForceGroup() [1468] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1620] ProtoMol::IntegratorFactoryDetails::doRegisterHelpText() const [299] ProtoMol::HessianInt::TorsionHess(ProtoMol::Torsion const&, double*) [1469] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::uncache() [76] ProtoMol::IntegratorFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&) const [1148] ProtoMol::HessianInt::outputDiagHess() [1470] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::uncache() [56] ProtoMol::IntegratorFactoryDetails::doPrint() const [773] ProtoMol::HessianInt::absSort() [709] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [227] ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [1149] ProtoMol::HessianInt::~HessianInt() [823] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1007] ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1150] ProtoMol::Integrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1471] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [228] ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [1151] ProtoMol::Integrator::postStepModify() [1472] ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [1008] ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [445] ProtoMol::Integrator::preForceModify() [1473] ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [229] ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [39] ProtoMol::Integrator::mediForceModify() [1474] ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1009] ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [452] ProtoMol::Integrator::postForceModify() [1475] ProtoMol::NonbondedSimpleFullSystemForce >::NonbondedSimpleFullSystemForce() [230] ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [285] ProtoMol::Integrator::createShadowModifier(int, int) [1476] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() [1010] ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [453] ProtoMol::Integrator::preDriftOrNextModify() [1477] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1621] ProtoMol::NonbondedFullSystemForce >::getKeyword() const [626] ProtoMol::Integrator::adoptPostStepModifier(ProtoMol::Modifier*) [890] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::NonbondedSimpleFullSystemForce() [231] ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [446] ProtoMol::Integrator::postDriftOrNextModify() [1478] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1011] ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [214] ProtoMol::Integrator::adoptPostForceModifier(ProtoMol::Modifier*) [891] ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [1622] ProtoMol::NonbondedFullSystemForce >::getKeyword() const [1152] ProtoMol::Integrator::deleteInternalModifiers() [824] ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [232] ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [1153] ProtoMol::Integrator::forward() [825] ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [1012] ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1154] ProtoMol::Integrator::uncache() [826] ProtoMol::CoulombMultiGridDirectTableForce::~CoulombMultiGridDirectTableForce() [233] ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [1155] ProtoMol::Integrator::backward() [63] ProtoMol::registerForceExemplarsSimpleFull(ProtoMol::PeriodicBoundaryConditions const*) [1013] ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1156] ProtoMol::Integrator::Integrator() [1479] ProtoMol::ExternalMagneticFieldExtendedForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) [234] ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [620] ProtoMol::Integrator::~Integrator() [827] ProtoMol::ExternalMagneticFieldExtendedForce::ExternalMagneticFieldExtendedForce(ProtoMol::Vector3D const&) [1014] ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1157] ProtoMol::Matrix3by3::Matrix3by3(double, double, double, double, double, double, double, double, double) [1480] ProtoMol::ExternalMagneticFieldExtendedForce::ExternalMagneticFieldExtendedForce() [235] ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [1158] ProtoMol::MollyForce::~MollyForce() [1481] ProtoMol::ExternalMagneticFieldExtendedForce::~ExternalMagneticFieldExtendedForce() [1015] ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [615] ProtoMol::OutputBSDL::~OutputBSDL() [585] ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::VacuumBoundaryConditions const*, ProtoMol::CubicCellManager const*) [236] ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [111] ProtoMol::OutputBSDL::~OutputBSDL() [60] ProtoMol::registerForceExemplarsFastElectrostatic(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [1016] ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [634] ProtoMol::OutputFile::flushCache() [1482] ProtoMol::IMD::imd_handshake(void*) [1623] ProtoMol::NonbondedFullSystemForce >::getKeyword() const [679] ProtoMol::OutputFile::OutputFile() [425] ProtoMol::PAR::Dihedral::Dihedral(ProtoMol::PAR::Dihedral const&) [237] ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [680] ProtoMol::OutputFile::~OutputFile() [466] ProtoMol::PAR::Dihedral::Dihedral(int, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, double, int, double) [1017] ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [681] ProtoMol::OutputFile::~OutputFile() [892] ProtoMol::PAR::PAR() [1624] ProtoMol::NonbondedFullSystemForce >::getKeyword() const [484] ProtoMol::headString(std::basic_string, std::allocator > const&) [893] ProtoMol::PAR::~PAR() [238] ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [57] ProtoMol::tailString(std::basic_string, std::allocator > const&) [416] ProtoMol::PDB::Atom::Atom(std::basic_string, std::allocator >, int, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, int, std::basic_string, std::allocator >, double, double, std::basic_string, std::allocator >, std::basic_string, std::allocator >, std::basic_string, std::allocator >, int) [1018] ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [356] ProtoMol::toVector3D(std::basic_string, std::allocator > const&, ProtoMol::Vector3D&) [894] ProtoMol::PSF::PSF() [1625] ProtoMol::NonbondedFullSystemForce >::getKeyword() const [1159] ProtoMol::CGMinimizer::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [383] ProtoMol::File::open(char const*) [239] ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [300] ProtoMol::CGMinimizer::~CGMinimizer() [692] ProtoMol::File::open() [1019] ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [1160] ProtoMol::FactoryBase::~FactoryBase() [828] ProtoMol::File::File(std::_Ios_Openmode) [240] ProtoMol::NonbondedFullSystemForce >::getIdNoAlias() const [113] ProtoMol::FactoryBase::~FactoryBase() [895] ProtoMol::File::File(std::_Ios_Openmode, std::basic_string, std::allocator > const&) [1020] ProtoMol::NonbondedFullSystemForce >::getParameters(std::vector >&) const [645] ProtoMol::FactoryBase::~FactoryBase() [649] ProtoMol::File::~File() [798] ProtoMol::OutputXYZTrajectoryForce::getParameters(std::vector >&) const [500] ProtoMol::FactoryBase::~FactoryBase() [764] ProtoMol::File::~File() [1021] ProtoMol::LangevinImpulseIntegrator::getParameters(std::vector >&) const [1161] ProtoMol::NormModeInt::vector3DBlockTOvect(ProtoMol::Vector3DBlock*, double*) [464] ProtoMol::Grid::Grid() [1022] ProtoMol::NoseNVTLeapfrogIntegrator::getParameters(std::vector >&) const [1162] ProtoMol::NormModeInt::~NormModeInt() [736] ProtoMol::Grid::~Grid() [854] ProtoMol::OutputXYZBinTrajectoryPos::getParameters(std::vector >&) const [293] ProtoMol::NormModeMin::updtConstrainedModes(bool, double) [1483] ProtoMol::rtod(std::vector > const&) [1626] ProtoMol::OutputXYZBinTrajectoryPos::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1163] ProtoMol::OutputCache::OutputCache() [781] ProtoMol::Array, 3u>::resize(unsigned int const (&) [3], std::pair const&, bool) [855] ProtoMol::OutputXYZBinTrajectoryVel::getParameters(std::vector >&) const [1164] ProtoMol::OutputCache::~OutputCache() [650] ProtoMol::Array::resize(unsigned int const (&) [3], double const&, bool) [1627] ProtoMol::OutputXYZBinTrajectoryVel::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [871] ProtoMol::OutputState::doFinalize(int) [829] void ProtoMol::Force::setParameter(std::basic_string, std::allocator >&, unsigned int, int) [856] ProtoMol::EquilibriumMOLLYIntegrator::luDcmp(double (&) [4][4], int, int (&) [4], double&) const [1165] ProtoMol::OutputState::doRunCached(int) [533] ProtoMol::Force::Force() [1628] ProtoMol::PeriodicBoundaryConditions::getDefaults(ProtoMol::Vector3DBlock const&) const [872] ProtoMol::OutputState::~OutputState() [544] ProtoMol::Force::~Force() [697] ProtoMol::PeriodicBoundaryConditions::getParameters(std::vector >&) const [1166] ProtoMol::OutputState::~OutputState() [1484] ProtoMol::Stack::addElement(unsigned int) [1629] ProtoMol::PeriodicBoundaryConditions::minimalPosition(double const&, double const&, double const&) const [538] ProtoMol::SystemForce::SystemForce() [382] ProtoMol::Timer::start() [1630] ProtoMol::PeriodicBoundaryConditions::minimalDifference(double const&, double const&, double const&, double const&, double const&, double const&) const [524] ProtoMol::SystemForce::~SystemForce() [1485] ProtoMol::Timer::Timer() [6] ProtoMol::PeriodicBoundaryConditions::minimalDifference(double const&, double const&, double const&, double const&, double const&, double const&, double&) const [687] ProtoMol::ValueTraits, std::allocator > >::empty() [619] ProtoMol::Timer::operator+=(ProtoMol::TimeRep const&) [1631] ProtoMol::ModifierPostForceThermostat::doPrint() const [350] ProtoMol::equalNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [593] ProtoMol::Value::set(ProtoMol::Value) [1023] ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [635] ProtoMol::getUserName() [74] ProtoMol::Value::read(std::basic_istream >&) [1024] ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [352] ProtoMol::mergeString(std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [408] ProtoMol::Value::swap(ProtoMol::Value&) [1025] ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [433] ProtoMol::splitString(std::basic_string, std::allocator > const&) [782] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [1026] ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [873] ProtoMol::CompareForce::preprocess(unsigned int) [605] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(std::basic_string, std::allocator > const&) [1027] ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [808] ProtoMol::MCIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [896] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(unsigned int) [1028] ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [688] ProtoMol::MCIntegrator::~MCIntegrator() [519] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [1029] ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1167] ProtoMol::MCIntegrator::~MCIntegrator() [555] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::set(std::basic_string, std::allocator > const&) [1030] ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [301] ProtoMol::MCIntegrator::~MCIntegrator() [737] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::set(double) [1031] ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [480] ProtoMol::NoConstraint::getPrefixId() [479] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [1032] ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [481] ProtoMol::NoConstraint::getPostfixId() [426] ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [799] ProtoMol::NonbondedPMEwaldSystemForce::getIdNoAlias() const [1168] ProtoMol::OutputScreen::doInitialize() [1486] ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [1033] ProtoMol::NonbondedPMEwaldSystemForce::getParameters(std::vector >&) const [1169] ProtoMol::OutputScreen::doRun(int) [80] ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::read(std::basic_istream >&) [477] ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1170] ProtoMol::OutputScreen::~OutputScreen() [897] ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::~Holder() [1034] ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1171] ProtoMol::XYZBinWriter::open(std::basic_string, std::allocator > const&, bool, unsigned int) [1487] ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::init() [1035] ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1172] ProtoMol::centerOfMass(ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*) [97] ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [1036] ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [29] ProtoMol::getTimerSeed() [525] ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [1037] ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [365] ProtoMol::protomolExit() [682] ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [1038] ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [302] ProtoMol::BBKIntegrator::doFirstHalfKick() [830] ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::init() [1039] ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [581] ProtoMol::Configuration::registerAliases(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [765] ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::set(std::basic_string, std::allocator > const&) [1040] ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [497] ProtoMol::Configuration::registerKeyword(std::basic_string, std::allocator > const&, ProtoMol::Value) [738] ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::read(std::basic_istream >&) [1041] ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [275] ProtoMol::Configuration::set(std::basic_string, std::allocator > const&, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [540] ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::clear() [1042] ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [276] ProtoMol::Configuration::set(std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > const&) [427] ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::~Holder() [1043] ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [561] ProtoMol::Configuration::setText(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [898] ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [800] ProtoMol::NonbondedFullEwaldSystemForce::getIdNoAlias() const [1173] ProtoMol::ExtendedForce::addToForceGroup(ProtoMol::ForceGroup*) [783] ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [1044] ProtoMol::NonbondedFullEwaldSystemForce::getParameters(std::vector >&) const [1174] ProtoMol::HMCIntegrator::run(int) [899] ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(std::vector > const&) [1045] ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [689] ProtoMol::MTSIntegrator::doDriftOrNextIntegrator() [616] ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::init() [1046] ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1175] ProtoMol::MTSIntegrator::MTSIntegrator(int, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) [583] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(bool) [1047] ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [288] ProtoMol::STSIntegrator::doDrift() [587] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::clear() [1048] ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1176] ProtoMol::STSIntegrator::STSIntegrator(double, ProtoMol::ForceGroup*) [439] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [1049] ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [809] ProtoMol::Vector3DBlock::resize(unsigned int, ProtoMol::Vector3D) [576] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(ProtoMol::Value const&) [1050] ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [774] ProtoMol::Vector3DBlock::~Vector3DBlock() [563] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(std::basic_string, std::allocator > const&) [1051] ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [20] ProtoMol::buildTopology(ProtoMol::GenericTopology*, ProtoMol::PSF const&, ProtoMol::PAR const&, bool) [1488] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(unsigned int) [1052] ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [358] ProtoMol::equalWildcard(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [430] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [1053] ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [437] ProtoMol::ltstrNocaseOp(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [1489] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)5> >::read(std::basic_istream >&) [1054] ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [810] ProtoMol::DLMCIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [552] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(ProtoMol::Value const&) [1055] ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [811] ProtoMol::ExclusionTable::add(int, int, ProtoMol::ExclusionClass) [900] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(unsigned int) [1056] ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [373] ProtoMol::ExclusionTable::clear() [539] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(double) [1057] ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1177] ProtoMol::ExclusionTable::resize(int) [901] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(int) [1058] ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [874] ProtoMol::ExclusionTable::optimize() [1490] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::read(std::basic_istream >&) [1059] ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [812] ProtoMol::ExclusionTable::~ExclusionTable() [490] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clear() [1060] ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [1178] ProtoMol::ModifierRattle::doExecute() [395] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::~Holder() [1061] ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [1179] ProtoMol::ModifierShadow::Aij(unsigned int, unsigned int) [1491] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(int) [1062] ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [241] ProtoMol::OneAtomPairTwo::getId() [784] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::read(std::basic_istream >&) [1063] ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [125] ProtoMol::OneAtomPairTwo::getId() [606] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::~Holder() [1064] ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [126] ProtoMol::OneAtomPairTwo::getId() [488] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [1065] ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [208] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [590] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [1066] ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [127] ProtoMol::OneAtomPairTwo::getId() [403] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::read(std::basic_istream >&) [1067] ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [128] ProtoMol::OneAtomPairTwo::getId() [902] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(double) [1068] ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [129] ProtoMol::OneAtomPairTwo::getId() [570] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::set(int) [1069] ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [130] ProtoMol::OneAtomPairTwo::getId() [1492] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::read(std::basic_istream >&) [1070] ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [131] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [766] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clear() [1071] ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [132] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [461] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::~Holder() [1072] ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [133] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [903] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::set(std::basic_string, std::allocator > const&) [1073] ProtoMol::NonbondedMultiGridSystemForce::getIdNoAlias() const [134] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [438] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::basic_string, std::allocator > const&) [1074] ProtoMol::NonbondedMultiGridSystemForce::getParameters(std::vector >&) const [135] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [513] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(std::vector > const&) [1075] ProtoMol::ExternalGravitationSystemForce::getParameters(std::vector >&) const [136] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [520] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(int) [1632] ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [137] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [785] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::set(unsigned int) [1076] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [138] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [831] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::clear() [210] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [115] ProtoMol::OneAtomPairTwo::getId() [710] ProtoMol::Value::Value(ProtoMol::Vector3D const&, ProtoMol::Value::Undefined const*) [1077] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [105] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [711] ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&, ProtoMol::Value::Undefined const*) [209] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [139] ProtoMol::OneAtomPairTwo::getId() [1493] ProtoMol::Value::Value(ProtoMol::Value const&) [1078] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [140] ProtoMol::OneAtomPairTwo::getId() [496] ProtoMol::Value::Value(ProtoMol::Value const&, ProtoMol::Value::Undefined const*) [211] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [141] ProtoMol::OneAtomPairTwo::getId() [683] ProtoMol::Value::Value(double, ProtoMol::Value::Undefined const*) [1079] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [142] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [1494] ProtoMol::Value::Value, std::allocator >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >(std::basic_string, std::allocator > const&, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> const&, ProtoMol::Value::Undefined const*) [1080] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [143] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [493] ProtoMol::Value::Value(ProtoMol::Vector3D const&) [1633] ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [144] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [1495] ProtoMol::Value::Value(ProtoMol::ValueEnum::Enum2ValueType<(ProtoMol::ValueEnum::Enum)9> const&) [748] ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [145] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [693] ProtoMol::Value::Value(bool, ProtoMol::Value::Undefined const*) [1634] ProtoMol::NonbondedSimpleFullSystemForce >::getParameterSize() const [146] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [607] ProtoMol::Value::Value(double) [1635] ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [147] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [526] ProtoMol::Value::Value(int, ProtoMol::Value::Undefined const*) [749] ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [148] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [545] ProtoMol::Value::Value(unsigned int, ProtoMol::Value::Undefined const*) [1636] ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [149] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [368] ProtoMol::toInt(std::basic_string, std::allocator > const&, int&) [1081] ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [112] ProtoMol::OneAtomPairTwo::getId() [832] ProtoMol::IMDElf::send_coords(ProtoMol::Vector3DBlock const&) [1082] ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [106] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [1496] ProtoMol::IMDElf::~IMDElf() [1637] ProtoMol::NonbondedSimpleFullSystemForce >::doMake(std::basic_string, std::allocator >&, std::vector >) const [150] ProtoMol::OneAtomPairTwo::getId() [904] ProtoMol::Reader::Reader(std::_Ios_Openmode, std::basic_string, std::allocator > const&) [1638] ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [217] ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>::getId() [833] ProtoMol::Reader::Reader(std::_Ios_Openmode, std::basic_string, std::allocator > const&) [1083] ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [107] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [1497] ProtoMol::Report::MyStreamer::setAllNodes(bool) [1084] ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [151] ProtoMol::OneAtomPairTwo::getId() [370] ProtoMol::Report::MyStreamer::operator<<(std::basic_string, std::allocator > const&) [1085] ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [152] ProtoMol::OneAtomPairTwo::getId() [443] ProtoMol::Report::MyStreamer::operator<<(signed char) [1639] ProtoMol::NonbondedSimpleFullSystemForce >::doMake(std::basic_string, std::allocator >&, std::vector >) const [153] ProtoMol::OneAtomPairTwo::getId() [388] ProtoMol::Report::MyStreamer::operator<<(bool) [1640] ProtoMol::NonbondedSimpleFullSystemForce >::getKeyword() const [154] ProtoMol::OneAtomPairTwo::getId() [353] ProtoMol::Report::MyStreamer::operator<<(char) [1641] ProtoMol::NonbondedSimpleFullSystemForce >::getIdNoAlias() const [155] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [440] ProtoMol::Report::MyStreamer::operator<<(unsigned long) [1086] ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [156] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [613] ProtoMol::Report::MyStreamer::operator<<(short) [1087] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [157] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [385] ProtoMol::Report::MyStreamer::operator<<(unsigned short) [1088] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameterSize() const [158] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [418] ProtoMol::Report::recoverable(ProtoMol::Report::MyStreamer&) [266] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [159] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [384] ProtoMol::Report::allslavesserial(ProtoMol::Report::MyStreamer&) [1089] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [160] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [712] ProtoMol::Report::endr(ProtoMol::Report::MyStreamer&) [718] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameterSize() const [161] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [608] ProtoMol::Report::error(ProtoMol::Report::MyStreamer&) [267] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [162] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [660] ProtoMol::Report::dohint(ProtoMol::Report::MyStreamer&) [1090] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [108] ProtoMol::OneAtomPairTwo, ProtoMol::NoConstraint>::getId() [378] ProtoMol::Report::warning(ProtoMol::Report::MyStreamer&) [1091] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [163] ProtoMol::OneAtomPairTwo::getId() [767] ProtoMol::Writer::Writer(std::_Ios_Openmode) [268] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [216] ProtoMol::OneAtomPairTwo::getId() [1498] ProtoMol::iSGPAR::~iSGPAR() [1092] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [91] ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [355] ProtoMol::toReal(std::basic_string, std::allocator > const&, double&) [1093] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [90] ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [905] ProtoMol::toUInt(std::basic_string, std::allocator > const&, unsigned int&) [269] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [92] ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [1499] ProtoMol::BSpline::BSpline(ProtoMol::BSpline const&) [1094] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [86] ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [61] ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Integrator const*) [1095] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [93] ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>::getId() [1500] ProtoMol::Factory::~Factory() [270] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [85] ProtoMol::OneAtomPairTwo, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>::getId() [834] ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::GenericTopology const*) [1096] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [119] ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [1501] ProtoMol::Factory::~Factory() [1097] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [120] ProtoMol::OneAtomPairTwo, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint>::getId() [50] ProtoMol::Factory::registerExemplar(ProtoMol::Force const*, std::basic_string, std::allocator >) [271] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1180] ProtoMol::OutputEnergies::doRunCached(int) [205] ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Force const*) [1098] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [875] ProtoMol::OutputMomentum::doRunCached(int) [1502] ProtoMol::Factory::~Factory() [1099] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameterSize() const [724] ProtoMol::OutputMomentum::OutputMomentum(std::basic_string, std::allocator > const&, int, int, int, double) [110] ProtoMol::Factory::doRegisterExemplar(std::basic_string, std::allocator > const&, ProtoMol::Output const*) [1642] ProtoMol::NonbondedSimpleFullSystemForce >::getKeyword() const [876] ProtoMol::OutputPaulTrap::OutputPaulTrap(std::basic_string, std::allocator > const&, int, int, int, double, double, double, std::basic_string, std::allocator > const&, bool, bool) [1503] ProtoMol::Factory::~Factory() [1100] ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [636] ProtoMol::OutputPaulTrap::OutputPaulTrap(std::basic_string, std::allocator > const&, int, int, int, double, double, double, std::basic_string, std::allocator > const&, bool, bool) [521] ProtoMol::Hermite::Hermite(ProtoMol::Hermite const&) [1101] ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [1181] ProtoMol::OutputPaulTrap::OutputPaulTrap() [1504] ProtoMol::Hermite::~Hermite() [1102] ProtoMol::NonbondedSimpleFullSystemForce >::getParameters(std::vector >&) const [637] ProtoMol::OutputPaulTrap::~OutputPaulTrap() [1505] ProtoMol::TimeRep::TimeRep(double, double, double) [1103] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [1182] ProtoMol::OutputPaulTrap::~OutputPaulTrap() [739] ProtoMol::TimeRep::operator-=(ProtoMol::TimeRep const&) [1643] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getKeyword() const [1183] ProtoMol::buildCellLists(ProtoMol::Topology const*, ProtoMol::Vector3DBlock const*) [1506] ProtoMol::TimeRep::operator+=(ProtoMol::TimeRep const&) [1104] ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::getParameters(std::vector >&) const [27] ProtoMol::linearMomentum(ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*) [1507] ProtoMol::Constant::print() [1644] ProtoMol::MagneticDipoleMirrorSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [813] ProtoMol::randomVelocity(double, ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock*, unsigned int) [906] ProtoMol::Force* ProtoMol::Makeable::copy(ProtoMol::Force*) [1105] ProtoMol::MagneticDipoleMirrorSystemForce::getParameters(std::vector >&) const [399] ProtoMol::splitRangeArea(unsigned int, unsigned int, unsigned int, std::vector, std::allocator > >&, std::vector, std::allocator > >&) [53] ProtoMol::Makeable::setAlias(std::basic_string, std::allocator > const&) [1106] ProtoMol::ExternalMagneticFieldExtendedForce::getParameters(std::vector >&) const [15] ProtoMol::BondSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1508] ProtoMol::Modifier::doInitialize() [857] ProtoMol::Force::makeTimeForce(ProtoMol::Force*) const [814] ProtoMol::BondSystemForce::~BondSystemForce() [489] ProtoMol::Molecule::Molecule(ProtoMol::Molecule const&) [1645] ProtoMol::Force::makeCompareForce(ProtoMol::Force*, ProtoMol::CompareForce*) const [1184] ProtoMol::GenericTopology::GenericTopology(double, ProtoMol::AbstractEnumType const&) [402] ProtoMol::Parallel::isolateNode() [750] ProtoMol::Force::make(std::basic_string, std::allocator >&, std::vector > const&) const [877] ProtoMol::GenericTopology::GenericTopology() [1509] ProtoMol::Parallel::setPipeSize(int) [624] ProtoMol::Timer::getLapTime() const [775] ProtoMol::GenericTopology::~GenericTopology() [1510] ProtoMol::Parallel::init(int&, char**&) [1646] ProtoMol::Timer::getTime() const [121] ProtoMol::LookUpTableBase, 6u, double>::LookUpTableBase(double, double, int, ProtoMol::CoulombMultiGridDirectTableForceBase::LookUpValues const&, ProtoMol::CutoffSwitchingFunction const&, unsigned int) [740] ProtoMol::Parallel::recv(ProtoMol::Vector3DBlock*, int) [48] ProtoMol::Value::getDefinitionTypeString() const [1185] ProtoMol::MOLLYIntegrator::addModifierBeforeInitialize() [1511] ProtoMol::Parallel::setMode(ProtoMol::AbstractEnumType) [770] ProtoMol::Value::debug() const [706] ProtoMol::OutputDiffusion::doRunCached(int) [907] ProtoMol::Parallel::finalize() [1647] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [1186] ProtoMol::OutputDiffusion::doInitialize() [444] ProtoMol::Parallel::resetNext(std::vector > const&) [1648] ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getTypeString() const [597] ProtoMol::OutputDihedrals::doFinalize(int) [1512] ProtoMol::Parallel::Parallel() [1107] ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintType() const [1187] ProtoMol::OutputDihedrals::doRunCached(int) [1513] ProtoMol::Parallel::Parallel() [1649] ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintTypeString() const [1188] ProtoMol::OutputDihedrals::~OutputDihedrals() [400] ProtoMol::getBegin(std::basic_string, std::allocator > const&, unsigned int) [858] ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::get(std::basic_string, std::allocator >&) const [1189] ProtoMol::ScalarStructure::intoAdd(ProtoMol::ScalarStructure const&) [623] ProtoMol::toString(ProtoMol::Vector3D const&) [1650] ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::clone() const [442] ProtoMol::ScalarStructure::ScalarStructure() [908] ProtoMol::toString(std::vector > const&) [801] ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [725] ProtoMol::SystemTimeForce::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [482] ProtoMol::toString(bool) [1651] ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getType() const [1190] ProtoMol::SystemTimeForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [478] ProtoMol::toString(double) [656] ProtoMol::Value::Holder >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const [707] ProtoMol::SystemTimeForce::SystemTimeForce(ProtoMol::Force*) [601] std::basic_string, std::allocator > ProtoMol::toString(int) [550] ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getConstraintType() const [391] ProtoMol::SystemTimeForce::SystemTimeForce(ProtoMol::Force*) [646] std::basic_string, std::allocator > ProtoMol::toString(unsigned int) [541] ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [726] ProtoMol::SystemTimeForce::~SystemTimeForce() [835] ProtoMol::MultiGrid::MultiGrid() [600] ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(unsigned int&) const [708] ProtoMol::SystemTimeForce::~SystemTimeForce() [836] ProtoMol::MultiGrid::~MultiGrid() [535] ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getTypeString() const [28] ProtoMol::angularMomentum(ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*, ProtoMol::Vector3D const&) [786] ProtoMol::MultiGrid::MultiGrid() [491] ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintType() const [776] ProtoMol::changeDirectory(std::basic_string, std::allocator > const&) [787] ProtoMol::MultiGrid::~MultiGrid() [536] ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getConstraintTypeString() const [447] ProtoMol::computePressure(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::ScalarStructure const*) [788] ProtoMol::MultiGrid::MultiGrid() [603] ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::get(std::basic_string, std::allocator >&) const [21] ProtoMol::inertiaMomentum(ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*, ProtoMol::Vector3D const&) [789] ProtoMol::MultiGrid::~MultiGrid() [429] ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::clone() const [82] ProtoMol::normalizeString(std::basic_string, std::allocator > const&) [790] ProtoMol::MultiGrid::MultiGrid() [487] ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::valid() const [1191] ProtoMol::reducedHessBond(double const&, double const&, double const&, double const&, double const&, double const&, double, double) [791] ProtoMol::MultiGrid::~MultiGrid() [642] ProtoMol::Value::Holder, std::allocator > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)3> >::getType() const [1192] ProtoMol::AbstractEnumType::getEnum(std::basic_string, std::allocator > const&) [401] ProtoMol::PARReader::isKeywordCharmm19(std::basic_string, std::allocator > const&) [802] ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(double&) const [1193] ProtoMol::AbstractEnumType::getEnum(std::basic_string, std::allocator > const&) [417] ProtoMol::PARReader::isKeywordCharmm28(std::basic_string, std::allocator > const&) [661] ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::size() const [777] ProtoMol::AbstractEnumType::getPossibleValues(std::basic_string, std::allocator >) [1514] ProtoMol::PARReader::open(ProtoMol::PAR::CharmmTypeEnum) [751] ProtoMol::Value::Holder > >, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(bool&) const [727] ProtoMol::AbstractEnumType::getEnum(std::basic_string, std::allocator > const&) [42] ProtoMol::PARReader::open() [530] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [10] ProtoMol::AngleSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [34] ProtoMol::PARReader::read(ProtoMol::PAR&) [529] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getConstraintType() const [9] ProtoMol::AngleSystemForce::calcAngle(ProtoMol::PeriodicBoundaryConditions const&, ProtoMol::Angle const&, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [226] ProtoMol::PARReader::tryFormat() [1652] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [815] ProtoMol::AngleSystemForce::~AngleSystemForce() [103] ProtoMol::PDBReader::read(ProtoMol::Vector3DBlock&, std::vector >&, std::vector >&) [580] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [1194] ProtoMol::CubicCellManager::make(std::basic_string, std::allocator >&, std::vector >) [282] ProtoMol::PDBReader::tryFormat() [651] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(bool&) const [220] ProtoMol::OutputCollection::OutputCollection() [909] ProtoMol::PDBReader::~PDBReader() [1108] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(double&) const [46] ProtoMol::OutputCollection::OutputCollection() [277] ProtoMol::PSFReader::read(ProtoMol::PSF&) [1109] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const [454] ProtoMol::OutputCollection::~OutputCollection() [910] ProtoMol::PSFReader::tryFormat() [1110] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(unsigned int&) const [1195] ProtoMol::ReducedHessAngle::evaluate(double const&, double const&, double const&, double const&, double const&, double const&, double const&, double const&, double const&, double, double, bool) [1515] ProtoMol::PSFReader::~PSFReader() [465] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::clone() const [72] ProtoMol::WrapperMetaForce::addForce(ProtoMol::Force*, std::basic_string, std::allocator >) [472] ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Value const&) [476] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [99] ProtoMol::WrapperMetaForce::WrapperMetaForce(std::basic_string, std::allocator >, bool, ProtoMol::Force*, std::basic_string, std::allocator >) [531] ProtoMol::Parameter::Parameter() [558] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [73] ProtoMol::WrapperMetaForce::WrapperMetaForce(std::basic_string, std::allocator >, bool, ProtoMol::Force*, std::basic_string, std::allocator >, ProtoMol::Force*, std::basic_string, std::allocator >) [543] ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, unsigned int) [499] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [760] ProtoMol::WrapperMetaForce::~WrapperMetaForce() [424] ProtoMol::Parameter::Parameter(char const*, ProtoMol::Value const&, ProtoMol::Text const&) [567] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(ProtoMol::Vector3D&) const [361] ProtoMol::equalBeginNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [566] ProtoMol::Parameter::Parameter(std::basic_string, std::allocator > const&, ProtoMol::Value const&, ProtoMol::Text const&) [698] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [343] ProtoMol::equalStartNocase(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [741] ProtoMol::TimeForce::doSetParameters(std::basic_string, std::allocator >&, std::vector >) [559] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::vector >&) const [1196] ProtoMol::parseCommandLine(int, char**, ProtoMol::Configuration const*, void (*)(ProtoMol::GenericTopology const*)) [392] ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [553] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const [1197] ProtoMol::ExtendedTimeForce::parallelEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [742] ProtoMol::TimeForce::TimeForce(ProtoMol::Force*) [377] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::getTypeString() const [1198] ProtoMol::ExtendedTimeForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [743] ProtoMol::TimeForce::~TimeForce() [462] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(ProtoMol::Vector3D&) const [1199] ProtoMol::ExtendedTimeForce::ExtendedTimeForce(ProtoMol::Force*) [1516] ProtoMol::XYZReader::tryFormat() [411] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(bool&) const [1200] ProtoMol::ExtendedTimeForce::~ExtendedTimeForce() [1517] ProtoMol::XYZWriter::write(ProtoMol::Vector3DBlock const&, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [406] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [1201] ProtoMol::HapticSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [579] ProtoMol::uppercase(std::basic_string, std::allocator > const&) [1111] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [1202] ProtoMol::HapticSystemForce::~HapticSystemForce() [1518] ProtoMol::operator==(ProtoMol::Value const&, ProtoMol::Value const&) [371] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::getType() const [1203] ProtoMol::ImpulseIntegrator::updateBeta(double) [381] ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::TimerStatistic const&) [503] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getTypeString() const [761] ProtoMol::OutputFinalPDBPos::OutputFinalPDBPos(std::basic_string, std::allocator > const&, bool) [389] ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Timer const&) [474] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getConstraintType() const [1204] ProtoMol::OutputFinalPDBPos::OutputFinalPDBPos() [577] ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Value const&) [504] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getConstraintTypeString() const [878] ProtoMol::OutputFinalPDBPos::~OutputFinalPDBPos() [393] ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::TimeRep const&) [554] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(std::basic_string, std::allocator >&) const [728] ProtoMol::OutputFinalXYZPos::OutputFinalXYZPos(std::basic_string, std::allocator > const&, bool) [911] ProtoMol::operator<<(ProtoMol::Report::MyStreamer&, ProtoMol::Vector3D const&) [1653] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(double&) const [1205] ProtoMol::OutputFinalXYZPos::OutputFinalXYZPos() [102] ProtoMol::operator>>(ProtoMol::InputPosVel&, ProtoMol::Vector3DBlock&) [398] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clone() const [879] ProtoMol::OutputFinalXYZPos::~OutputFinalXYZPos() [912] ProtoMol::operator>>(ProtoMol::InputPosVel&, ProtoMol::XYZ&) [463] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [762] ProtoMol::OutputFinalXYZVel::OutputFinalXYZVel(std::basic_string, std::allocator > const&) [104] ProtoMol::operator>>(ProtoMol::PDBReader&, ProtoMol::XYZ&) [534] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const [1206] ProtoMol::OutputFinalXYZVel::OutputFinalXYZVel() [84] ProtoMol::ForceGroup::getDefinition(std::vector >&) const [662] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [1207] ProtoMol::OutputFinalXYZVel::~OutputFinalXYZVel() [448] ProtoMol::ForceGroup::evaluateSystemForces(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) const [663] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getConstraintType() const [1208] ProtoMol::OutputPDBFramePos::OutputPDBFramePos(std::basic_string, std::allocator > const&, int, bool) [713] ProtoMol::ForceGroup::evaluateExtendedForces(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) const [657] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [1209] ProtoMol::OutputPDBFramePos::~OutputPDBFramePos() [26] ProtoMol::ForceGroup::getForces() const [1654] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(double&) const [366] ProtoMol::protomolEndSerial(bool) [913] ProtoMol::HessianInt::getParameters(std::vector >&) const [664] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const [546] ProtoMol::CellListEnumerator::CellListEnumerator() [79] ProtoMol::Integrator::getIntegratorDefinition() const [1655] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(unsigned int&) const [294] ProtoMol::LeapfrogIntegrator::updateBeta(double) [283] ProtoMol::Integrator::getIntegratorDefinitionAll() const [658] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::clone() const [287] ProtoMol::LeapfrogIntegrator::doKickdoDrift() [837] ProtoMol::OutputBSDL::getParameters(std::vector >&) const [568] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::valid() const [36] ProtoMol::LeapfrogIntegrator::run(int) [1519] ProtoMol::OutputBSDL::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [699] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [621] ProtoMol::MakeableDefinition::MakeableDefinition(ProtoMol::MakeableDefinition const&) [1520] ProtoMol::OutputBSDL::view(ProtoMol::Vector3DBlock const*) const [421] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::getConstraintType() const [690] ProtoMol::MakeableDefinition::~MakeableDefinition() [602] ProtoMol::OutputFile::getParameters(std::vector >&) const [584] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(ProtoMol::Vector3D&) const [880] ProtoMol::PaulTrapIntegrator::PaulTrapIntegrator() [914] ProtoMol::CGMinimizer::getParameters(std::vector >&) const [413] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [1210] ProtoMol::PaulTrapIntegrator::~PaulTrapIntegrator() [915] ProtoMol::NormModeInt::getParameters(std::vector >&) const [492] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::vector >&) const [284] ProtoMol::StandardIntegrator::calculateForces() [916] ProtoMol::NormModeMin::getParameters(std::vector >&) const [588] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getTypeString() const [627] ProtoMol::StandardIntegrator::initializeForces() [449] ProtoMol::OutputCache::temperature() const [551] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getConstraintType() const [37] ProtoMol::StandardIntegrator::~StandardIntegrator() [450] ProtoMol::OutputCache::molecularPressure() const [589] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getConstraintTypeString() const [1211] ProtoMol::SystemCompareForce::SystemCompareForce(ProtoMol::Force*, ProtoMol::CompareForce*) [1521] ProtoMol::OutputCache::temperatureForWater() const [591] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(std::basic_string, std::allocator >&) const [1212] ProtoMol::SystemCompareForce::~SystemCompareForce() [451] ProtoMol::OutputCache::brent(double, double, double, double, double&, int, bool) const [859] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::get(int&) const [1213] ProtoMol::buildMoleculeTable(ProtoMol::GenericTopology*) [420] ProtoMol::OutputCache::pressure() const [469] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::clone() const [24] ProtoMol::computePhiDihedral(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, int) [838] ProtoMol::OutputState::getParameters(std::vector >&) const [518] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::valid() const [622] ProtoMol::C1SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [629] ProtoMol::OutputState::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [569] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)9> >::getType() const [598] ProtoMol::C2SwitchingFunction::make(std::basic_string, std::allocator >&, std::vector >) [351] ProtoMol::ltstrNocase::operator()(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) const [1112] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getTypeString() const [599] ProtoMol::CnSwitchingFunction::CnSwitchingFunction(double, double, double, double) [744] ProtoMol::MCIntegrator::getParameters(std::vector >&) const [560] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(std::basic_string, std::allocator >&) const [1214] ProtoMol::ConfigurationReader::open(char const*) [206] ProtoMol::OutputScreen::isIdDefined(ProtoMol::Configuration const*) const [1113] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::get(int&) const [67] ProtoMol::ConfigurationReader::read(ProtoMol::Configuration&) [207] ProtoMol::OutputScreen::getParameters(std::vector >&) const [665] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)1> >::getType() const [1215] ProtoMol::ConfigurationReader::~ConfigurationReader() [124] ProtoMol::OutputScreen::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [542] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(std::basic_string, std::allocator >&) const [1216] ProtoMol::ConfigurationReader::~ConfigurationReader() [917] ProtoMol::BBKIntegrator::getParameters(std::vector >&) const [409] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(int&) const [562] ProtoMol::DCDTrajectoryWriter::open(char const*, double, unsigned int, bool) [62] ProtoMol::Configuration::validConfiguration(std::basic_string, std::allocator >&) const [441] ProtoMol::Value::Holder, ProtoMol::ConstraintValueEnum::Enum2Type<(ProtoMol::ConstraintValueEnum::Enum)6> >::get(unsigned int&) const [8] ProtoMol::DihedralSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [280] ProtoMol::Configuration::get(std::vector > const&) const [1114] ProtoMol::Value::getString() const [881] ProtoMol::DihedralSystemForce::~DihedralSystemForce() [714] ProtoMol::Configuration::empty(std::basic_string, std::allocator > const&) const [359] ProtoMol::Value::operator bool() const [729] ProtoMol::ForceFactoryDetails::make(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) [58] ProtoMol::Configuration::print() const [354] ProtoMol::Value::operator unsigned int() const [1217] ProtoMol::ForceFactoryDetails::~ForceFactoryDetails() [528] ProtoMol::Configuration::valid(std::basic_string, std::allocator > const&) const [45] ProtoMol::Output::isIdDefined(ProtoMol::Configuration const*) const [17] ProtoMol::ImproperSystemForce::evaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [641] ProtoMol::Configuration::defined(std::basic_string, std::allocator > const&) const [752] ProtoMol::Output::make(std::basic_string, std::allocator >&, std::vector > const&) const [882] ProtoMol::ImproperSystemForce::~ImproperSystemForce() [1522] ProtoMol::ExtendedForce::makeTimeForce(ProtoMol::Force*) const [1656] ProtoMol::Output::getScope() const [7] ProtoMol::MTorsionSystemForce::calcTorsion(ProtoMol::PeriodicBoundaryConditions const&, ProtoMol::Torsion const&, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, double&, ProtoMol::ScalarStructure*) [647] ProtoMol::MTSIntegrator::getParameters(std::vector >&) const [1657] ProtoMol::TimeRep::operator-(ProtoMol::TimeRep const&) const [1218] ProtoMol::MagneticDipoleForce::MagneticDipoleForce(double, double, double, double, double, double, double, double) [694] ProtoMol::MTSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) const [83] ProtoMol::Makeable::getDefinition() const [1219] ProtoMol::MagneticDipoleForce::MagneticDipoleForce() [292] ProtoMol::STSIntegrator::getParameters(std::vector >&) const [117] ProtoMol::Makeable::getParameters() const [1220] ProtoMol::MagneticDipoleForce::MagneticDipoleForce(double, double, double, double, double, double, double, double) [213] ProtoMol::STSIntegrator::make(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*) const [1115] ProtoMol::Makeable::checkParameters(std::vector > const&) const [303] ProtoMol::NPTVerletIntegrator::PostForceThermostat() [918] ProtoMol::Vector3DBlock::boundingbox(ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [203] ProtoMol::Makeable::checkParameters(std::basic_string, std::allocator >&, std::vector > const&) const [1221] ProtoMol::NPTVerletIntegrator::NPTVerletIntegrator(double, double, double, double, double, double, ProtoMol::ForceGroup*) [1523] ProtoMol::DLMCIntegrator::doMake(std::basic_string, std::allocator >&, std::vector > const&, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) const [1658] ProtoMol::Makeable::checkParameterTypes(std::vector > const&) const [1222] ProtoMol::OutputDCDTrajectory::doInitialize() [839] ProtoMol::OutputEnergies::getParameters(std::vector >&) const [860] ProtoMol::Topology::getParameters(std::vector >&) const [219] ProtoMol::OutputDCDTrajectory::doRun(int) [212] ProtoMol::OutputPaulTrap::getParameters(std::vector >&) const [1116] ProtoMol::Topology::getIdNoAlias() const [1223] ProtoMol::OutputDCDTrajectory::OutputDCDTrajectory(std::basic_string, std::allocator > const&, int, bool) [1524] ProtoMol::BondSystemForce::getKeyword() const [700] ProtoMol::Topology::getParameters(std::vector >&) const [1224] ProtoMol::PLeapfrogIntegrator::doHalfDrift() [695] ProtoMol::BondSystemForce::getIdNoAlias() const [122] ProtoMol::Topology::print(ProtoMol::Vector3DBlock const*) const [883] ProtoMol::PLeapfrogIntegrator::PLeapfrogIntegrator(double, ProtoMol::ForceGroup*) [745] ProtoMol::BondSystemForce::getParameters(std::vector >&) const [1659] ProtoMol::Topology::doMake(std::basic_string, std::allocator >&, std::vector >) const [1225] ProtoMol::PLeapfrogIntegrator::PLeapfrogIntegrator(double, ProtoMol::ForceGroup*) [840] ProtoMol::BondSystemForce::getParameterSize() const [1660] ProtoMol::AngleInfo::getBond(unsigned int) const [304] ProtoMol::PLeapfrogIntegrator::~PLeapfrogIntegrator() [1525] ProtoMol::BondSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [390] ProtoMol::TimeForce::getIdNoAlias() const [1226] ProtoMol::PLeapfrogIntegrator::~PLeapfrogIntegrator() [100] ProtoMol::GenericTopology::make(std::basic_string, std::allocator >&, std::vector > const&) const [675] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::find(std::basic_string, std::allocator > const&) const [1227] ProtoMol::SemiGenericTopology::rescaleVolume(double) [841] ProtoMol::OutputDihedrals::getParameters(std::vector >&) const [527] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::find(std::basic_string, std::allocator > const&) const [1228] ProtoMol::ShadowHMCIntegrator::saveValues() [1526] ProtoMol::AngleSystemForce::getKeyword() const [11] std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::find(std::pair const&) const [884] ProtoMol::ShadowHMCIntegrator::ShadowHMCIntegrator(int, double, int, double, bool, double, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) [696] ProtoMol::AngleSystemForce::getIdNoAlias() const [347] char* std::basic_string, std::allocator >::_S_construct(char const*, char const*, std::allocator const&, std::forward_iterator_tag) [35] ProtoMol::ShadowHMCIntegrator::ShadowHMCIntegrator(int, double, int, double, bool, double, ProtoMol::ForceGroup*, ProtoMol::StandardIntegrator*) [746] ProtoMol::AngleSystemForce::getParameters(std::vector >&) const [455] char* std::basic_string, std::allocator >::_S_construct(char*, char*, std::allocator const&, std::forward_iterator_tag) [1229] ProtoMol::XYZTrajectoryWriter::XYZTrajectoryWriter(std::basic_string, std::allocator > const&) [842] ProtoMol::AngleSystemForce::getParameterSize() const [456] std::basic_string, std::allocator >::basic_string(char*, char*, std::allocator const&) [1230] ProtoMol::buildExclusionTable(ProtoMol::GenericTopology*, ProtoMol::AbstractEnumType const&) [1527] ProtoMol::AngleSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [422] std::map, std::allocator >, ProtoMol::ForceFactoryDetails::ForceType, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::operator[](std::basic_string, std::allocator > const&) [1231] ProtoMol::ExtendedCompareForce::~ExtendedCompareForce() [919] ProtoMol::CubicCellManager::initialize(ProtoMol::ArrayCellListStructure&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, bool) const [1661] std::deque >::clear() [218] ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [673] ProtoMol::CubicCellManager::getParameters(std::vector >&) const [631] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::OutputState::orderParam const&) [1232] ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::~NonbondedCutoffForce() [747] ProtoMol::GravitationForce::getParameters(std::vector >&) const [1662] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::CompareForce::CompareError const&) [778] ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [843] ProtoMol::HapticSystemForce::getParameters(std::vector >&) const [654] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::ExclusionPair const&) [1233] ProtoMol::OutputFactoryDetails::makeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [920] ProtoMol::ModifierAveraging::doPrint() const [1663] std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair const&) [1234] ProtoMol::OutputFactoryDetails::registerAllExemplarsConfiguration(ProtoMol::Configuration*) [844] ProtoMol::OutputFinalPDBPos::getParameters(std::vector >&) const [594] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1235] ProtoMol::OutputFinalXYZBinPos::doFinalize(int) [1528] ProtoMol::OutputFinalPDBPos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [861] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Vector3DBlock const&) [885] ProtoMol::OutputFinalXYZBinPos::~OutputFinalXYZBinPos() [845] ProtoMol::OutputFinalXYZPos::getParameters(std::vector >&) const [643] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::MakeableDefinition const&) [730] ProtoMol::OutputFinalXYZBinVel::doFinalize(int) [1529] ProtoMol::OutputFinalXYZPos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [498] std::vector >::operator=(std::vector > const&) [1236] ProtoMol::OutputFinalXYZBinVel::~OutputFinalXYZBinVel() [846] ProtoMol::OutputFinalXYZVel::getParameters(std::vector >&) const [1664] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::IntegratorDefinition const&) [1237] ProtoMol::OutputREMHistoryFile::doFinalize(int) [1530] ProtoMol::OutputFinalXYZVel::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [1665] std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput const&) [407] ProtoMol::atomTypeToSymbolName(std::basic_string, std::allocator > const&) [847] ProtoMol::OutputPDBFramePos::getParameters(std::vector >&) const [803] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::EquilibriumMOLLYIntegrator::HydrogenBond const&) [386] ProtoMol::randomGaussianNumber(double, double, unsigned int) [1531] ProtoMol::OutputPDBFramePos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [684] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Bond const&) [1238] ProtoMol::randomGaussianNumber(unsigned int) [19] ProtoMol::ModifierMetaRattle::calcError() const [1117] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [47] ProtoMol::removeBeginEndBlanks(std::basic_string, std::allocator > const&) [792] ProtoMol::OutputTemperatures::getParameters(std::vector >&) const [1666] std::vector >::operator=(std::vector > const&) [1239] ProtoMol::DMDLeapfrogIntegrator::doHalfKickVhat() [1532] ProtoMol::OutputTemperatures::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [676] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Angle const&) [297] ProtoMol::DMDLeapfrogIntegrator::DMDLeapfrogIntegrator(double, int, double, double, int, ProtoMol::ForceGroup*) [295] ProtoMol::PaulTrapIntegrator::getParameters(std::vector >&) const [1667] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1240] ProtoMol::DihedralHMCIntegrator::restoreValues() [848] ProtoMol::ReducedHessCoulomb::operator()(double, double, double, double, ProtoMol::Vector3D const&, ProtoMol::GenericTopology const*, int, int, double, double, ProtoMol::Matrix3by3 const&, ProtoMol::ExclusionClass) const [1668] std::vector >::operator=(std::vector > const&) [1241] ProtoMol::DihedralHMCIntegrator::run(int) [586] ProtoMol::C1SwitchingFunction::getParameters(std::vector >&) const [1669] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [886] ProtoMol::DihedralHMCIntegrator::~DihedralHMCIntegrator() [1533] ProtoMol::C1SwitchingFunction::hessian(ProtoMol::Vector3D const&, double) const [1670] std::vector >::operator=(std::vector > const&) [1242] ProtoMol::DihedralHMCIntegrator::~DihedralHMCIntegrator() [564] ProtoMol::C2SwitchingFunction::getParameters(std::vector >&) const [1671] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1243] ProtoMol::FrictionExtendedForce::~FrictionExtendedForce() [921] ProtoMol::C2SwitchingFunction::hessian(ProtoMol::Vector3D const&, double) const [1672] std::vector >::operator=(std::vector > const&) [779] ProtoMol::OutputREMExchangeRate::doFinalize(int) [565] ProtoMol::CnSwitchingFunction::getParameters(std::vector >&) const [677] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Dihedral const&) [731] ProtoMol::OutputREMExchangeRate::OutputREMExchangeRate(std::basic_string, std::allocator > const&, int, int, int, double) [1534] ProtoMol::DihedralSystemForce::getKeyword() const [1673] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1244] ProtoMol::PaulTrapExtendedForce::initialize(ProtoMol::GenericTopology const*) [715] ProtoMol::DihedralSystemForce::getIdNoAlias() const [1674] std::vector >::operator=(std::vector > const&) [816] ProtoMol::PaulTrapExtendedForce::PaulTrapExtendedForce() [768] ProtoMol::DihedralSystemForce::getParameters(std::vector >&) const [719] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Improper const&) [346] ProtoMol::molecularCenterOfMass(std::vector > const&, ProtoMol::Vector3DBlock const*, ProtoMol::GenericTopology const*) [922] ProtoMol::DihedralSystemForce::getParameterSize() const [1675] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [817] ProtoMol::ArrayCellListStructure::ArrayCellListStructure() [1535] ProtoMol::DihedralSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [1676] std::vector >::operator=(std::vector > const&) [818] ProtoMol::BSplineMOLLYIntegrator::calculateMOLLYForcesBonded() [44] ProtoMol::ForceFactoryDetails::updateCache() const [720] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PAR::Nonbonded const&) [1245] ProtoMol::BSplineMOLLYIntegrator::calculateMOLLYForcesHBonded() [51] ProtoMol::ForceFactoryDetails::splitForceString(std::basic_string, std::allocator > const&) const [1677] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [887] ProtoMol::BSplineMOLLYIntegrator::~BSplineMOLLYIntegrator() [52] ProtoMol::ForceFactoryDetails::splitForceStringSorted(std::basic_string, std::allocator > const&) const [1678] std::vector >::operator=(std::vector > const&) [732] ProtoMol::OutputXYZTrajectoryPos::doInitialize() [54] ProtoMol::ForceFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector >) const [1679] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1246] ProtoMol::OutputXYZTrajectoryPos::doRun(int) [43] ProtoMol::ForceFactoryDetails::doPrint() const [771] std::vector >::operator=(std::vector > const&) [1247] ProtoMol::OutputXYZTrajectoryPos::OutputXYZTrajectoryPos(std::basic_string, std::allocator > const&, int, bool) [1536] ProtoMol::ImproperSystemForce::getKeyword() const [666] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PDB::Atom const&) [733] ProtoMol::OutputXYZTrajectoryVel::doInitialize() [716] ProtoMol::ImproperSystemForce::getIdNoAlias() const [1680] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1248] ProtoMol::OutputXYZTrajectoryVel::doRun(int) [769] ProtoMol::ImproperSystemForce::getParameters(std::vector >&) const [1681] std::vector >::operator=(std::vector > const&) [1249] ProtoMol::OutputXYZTrajectoryVel::OutputXYZTrajectoryVel(std::basic_string, std::allocator > const&, int) [923] ProtoMol::ImproperSystemForce::getParameterSize() const [644] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Atom const&) [281] ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) [1537] ProtoMol::ImproperSystemForce::doMake(std::basic_string, std::allocator >&, std::vector >) const [1682] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1250] ProtoMol::TopologyFactoryDetails::make(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) [793] ProtoMol::MagneticDipoleForce::getParameters(std::vector >&) const [1683] std::vector >::operator=(std::vector > const&) [49] ProtoMol::registerForceExemplars(ProtoMol::GenericTopology const*) [924] ProtoMol::MagneticDipoleForce::operator()(double&, double&, double, double, ProtoMol::Vector3D&, ProtoMol::GenericTopology const*, int, int, ProtoMol::ExclusionClass) const [667] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Bond const&) [1251] ProtoMol::HarmDihedralSystemForce::~HarmDihedralSystemForce() [925] ProtoMol::NPTVerletIntegrator::getParameters(std::vector >&) const [1118] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1252] ProtoMol::ModifierNPTShakeDetails::doExecute() [849] ProtoMol::OutputDCDTrajectory::getParameters(std::vector >&) const [1684] std::vector >::operator=(std::vector > const&) [628] ProtoMol::registerOutputExemplars() [1538] ProtoMol::OutputDCDTrajectory::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [1685] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Ngrp const&) [612] ProtoMol::CmpCnCnSwitchingFunction::CmpCnCnSwitchingFunction(double, double, double, double) [794] ProtoMol::SemiGenericTopology::getDefaults(ProtoMol::Vector3DBlock const&) const [1686] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [819] ProtoMol::ElectricFieldSystemForce::doEvaluate(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*, int, int) [419] ProtoMol::SemiGenericTopology::getBoundingbox(ProtoMol::Vector3DBlock const&, ProtoMol::Vector3D&, ProtoMol::Vector3D&) const [1687] std::vector >::operator=(std::vector > const&) [763] ProtoMol::IntegratorFactoryDetails::IntegratorInput::IntegratorInput(ProtoMol::IntegratorFactoryDetails::IntegratorInput const&) [1539] ProtoMol::SemiGenericTopology::minimalDifference(double const&, double const&, double const&, double const&, double const&, double const&) const [668] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Angle const&) [1253] ProtoMol::IntegratorFactoryDetails::IntegratorFactoryDetails() [926] ProtoMol::SemiGenericTopology::checkMoleculePairDistances(ProtoMol::Vector3DBlock const&) const [1688] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1254] ProtoMol::ModifierNPTRattleDetails::doExecute() [674] ProtoMol::SemiGenericTopology::getVolume(ProtoMol::Vector3DBlock const&) const [1689] std::vector >::operator=(std::vector > const&) [1255] ProtoMol::ModifierNPTRattleDetails::ModifierNPTRattleDetails(double, int, int) [927] ProtoMol::ShadowHMCIntegrator::getParameters(std::vector >&) const [1690] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1256] ProtoMol::NonbondedCutoffForceBase::~NonbondedCutoffForceBase() [118] ProtoMol::IntegratorDefinition::print() const [1691] std::vector >::operator=(std::vector > const&) [780] ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [928] ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const [1692] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1257] ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [246] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [1693] std::vector >::operator=(std::vector > const&) [1258] ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [929] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [659] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Dihedral const&) [1259] ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1540] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1694] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1260] ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [247] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [1695] std::vector >::operator=(std::vector > const&) [1261] ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [930] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [685] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::PSF::Improper const&) [1262] ProtoMol::NonbondedFullSystemForce >::NonbondedFullSystemForce() [1541] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1696] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1263] ProtoMol::NonbondedFullSystemForce >::~NonbondedFullSystemForce() [248] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [1697] std::vector >::operator=(std::vector > const&) [638] ProtoMol::OutputXYZTrajectoryForce::doInitialize() [931] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [1698] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1264] ProtoMol::OutputXYZTrajectoryForce::doRun(int) [1542] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1699] std::vector >::operator=(std::vector > const&) [1265] ProtoMol::OutputXYZTrajectoryForce::OutputXYZTrajectoryForce(std::basic_string, std::allocator > const&, int) [249] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [669] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Atom const&) [298] ProtoMol::LangevinImpulseIntegrator::fluctuationLI() [932] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [670] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Bond const&) [1266] ProtoMol::ModifierPostForceBarostat::~ModifierPostForceBarostat() [1543] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1700] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1267] ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [250] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [671] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Angle const&) [1268] ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [933] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [1701] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1269] ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> >::~NonbondedCutoffMollyForce() [1544] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [501] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Value const&) [549] ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> >::~NonbondedCutoffMollyForce() [251] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [862] std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::Value const&) [1270] ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> >::~NonbondedCutoffMollyForce() [934] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [557] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::TimeRep const&) [296] ProtoMol::NoseNVTLeapfrogIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [1545] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [753] std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::TimeRep const&) [1271] ProtoMol::NoseNVTLeapfrogIntegrator::addModifierAfterInitialize() [272] ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const [617] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Torsion const&) [734] ProtoMol::OutputXYZBinTrajectoryPos::doInitialize() [1546] ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1702] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1272] ProtoMol::OutputXYZBinTrajectoryPos::doRun(int) [273] ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getIdNoAlias() const [754] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::AtomType const&) [1273] ProtoMol::OutputXYZBinTrajectoryPos::OutputXYZBinTrajectoryPos(std::basic_string, std::allocator > const&, int, bool) [1547] ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [1703] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [735] ProtoMol::OutputXYZBinTrajectoryVel::doInitialize() [252] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [701] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Molecule const&) [1274] ProtoMol::OutputXYZBinTrajectoryVel::doRun(int) [935] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [1704] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1275] ProtoMol::OutputXYZBinTrajectoryVel::OutputXYZBinTrajectoryVel(std::basic_string, std::allocator > const&, int) [1548] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [523] std::vector >::~vector() [609] ProtoMol::registerTopologyExemplars() [253] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [363] std::vector::Int3D, std::allocator::Int3D> >::erase(__gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > >, __gnu_cxx::__normal_iterator::Int3D*, std::vector::Int3D, std::allocator::Int3D> > >) [820] ProtoMol::CoulombEwaldRealTableForce::CoulombEwaldRealTableForce() [936] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [410] std::vector >::_M_insert_aux(__gnu_cxx::__normal_iterator > >, ProtoMol::Parameter const&) [821] ProtoMol::CoulombEwaldRealTableForce::~CoulombEwaldRealTableForce() [1549] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [494] std::vector >::erase(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1276] ProtoMol::EquilibriumMOLLYIntegrator::initialize(ProtoMol::GenericTopology*, ProtoMol::Vector3DBlock*, ProtoMol::Vector3DBlock*, ProtoMol::ScalarStructure*) [254] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [678] std::vector >::operator=(std::vector > const&) [1277] ProtoMol::EquilibriumMOLLYIntegrator::~EquilibriumMOLLYIntegrator() [937] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [672] std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > >::_M_insert_aux(__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [691] ProtoMol::LennardJonesParameterTable::resize(int) [1550] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1705] std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > >::_M_fill_insert(__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) [1278] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [255] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [625] std::vector >, std::allocator > > >::operator=(std::vector >, std::allocator > > > const&) [1279] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [938] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [367] std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_insert_aux(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [1280] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1551] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [434] std::vector, std::allocator >, std::allocator, std::allocator > > >::_M_fill_insert(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > const&) [1281] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [256] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [1706] std::vector, std::allocator >, std::allocator, std::allocator > > >::erase(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >) [1282] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [939] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [483] std::vector, std::allocator > >::_M_insert_aux(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, std::pair const&) [1283] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1552] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [512] std::vector, std::allocator > >::operator=(std::vector, std::allocator > > const&) [1284] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [257] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [1707] std::vector, std::allocator > >::erase(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >) [1285] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [940] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [349] std::vector >::vector(std::vector > const&) [1286] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1553] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [376] std::vector >::operator=(std::vector > const&) [1287] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [258] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [362] std::vector >::_M_fill_insert(__gnu_cxx::__normal_iterator > >, unsigned int, int const&) [1288] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [941] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [397] std::vector >::operator=(std::vector > const&) [1289] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1554] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [804] std::_Rb_tree, std::_Select1st >, std::less, std::allocator > >::find(ProtoMol::BSplineMOLLYIntegrator::BondIndex const&) [1290] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [259] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [23] std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Integrator const* const&) [1291] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [942] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [863] std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [1292] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [1555] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [864] std::_Rb_tree, std::less, std::allocator >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, ProtoMol::Integrator const* const&) [1293] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [260] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [865] std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::GenericTopology const* const&) [1294] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [943] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [866] std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [1295] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1556] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [509] std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Force const* const&) [1296] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [261] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [867] std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [1297] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [944] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [510] std::_Rb_tree, std::less, std::allocator >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, ProtoMol::Force const* const&) [1298] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1557] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [610] std::_Rb_tree, std::less, std::allocator >::insert_unique(ProtoMol::Output const* const&) [1299] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [262] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [868] std::_Rb_tree, std::less, std::allocator >::_M_erase(std::_Rb_tree_node*) [1300] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [945] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [475] std::_Rb_tree, std::allocator >, std::basic_string, std::allocator >, std::_Identity, std::allocator > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > > >::_M_copy(std::_Rb_tree_node, std::allocator > > const*, std::_Rb_tree_node, std::allocator > >*) [1301] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [1558] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [516] std::_Rb_tree, std::allocator >, std::basic_string, std::allocator >, std::_Identity, std::allocator > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > > >::_M_erase(std::_Rb_tree_node, std::allocator > >*) [1302] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [263] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [459] std::_Rb_tree, std::allocator >, std::basic_string, std::allocator >, std::_Identity, std::allocator > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::basic_string, std::allocator > const&) [1303] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [946] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [592] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> const&) [1304] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1559] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [432] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >*) [1305] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [947] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [556] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType>, std::_Select1st, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::ForceFactoryDetails::ForceType> const&) [1306] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [948] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [502] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Value>, std::_Select1st, std::allocator > const, ProtoMol::Value> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Value> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Value> >, std::pair, std::allocator > const, ProtoMol::Value> const&) [1307] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1560] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1708] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Value>, std::_Select1st, std::allocator > const, ProtoMol::Value> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Value> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Value> >*) [1308] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [278] ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce> > >::getIdNoAlias() const [1709] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::HelpText>, std::_Select1st, std::allocator > const, ProtoMol::HelpText> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::HelpText> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::HelpText> >*) [1309] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1561] ProtoMol::NonbondedCutoffForce, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [517] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [1310] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [164] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [514] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [1311] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [949] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [344] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) [1312] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1562] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1119] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [1313] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [165] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [379] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::lower_bound(std::basic_string, std::allocator > const&) [1314] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [950] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [345] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [1315] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1563] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [471] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [1316] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [951] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [405] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::find(std::basic_string, std::allocator > const&) [1317] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1564] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [640] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) [1318] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [166] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [468] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [1319] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [952] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [467] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [1320] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1565] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [394] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::find(std::basic_string, std::allocator > const&) [1321] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [167] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [415] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) [1322] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [953] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [573] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [1323] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1566] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [572] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > > const&) [1324] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [168] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [369] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::find(std::basic_string, std::allocator > const&) [1325] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [954] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [412] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, __gnu_cxx::__normal_iterator > > >, std::_Select1st, std::allocator > const, __gnu_cxx::__normal_iterator > > > >, std::less, std::allocator > >, std::allocator, std::allocator > const, __gnu_cxx::__normal_iterator > > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, __gnu_cxx::__normal_iterator > > > >*) [1326] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1567] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [632] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) [1327] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [169] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [618] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Integrator const*> >, std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) [1328] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [955] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [755] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Integrator const*> >*) [1329] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1568] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [582] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Integrator const*>, std::_Select1st, std::allocator > const, ProtoMol::Integrator const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Integrator const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Integrator const*> const&) [1330] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [170] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [1120] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) [1331] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [956] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [772] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::GenericTopology const*> >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) [1332] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1569] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [756] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::GenericTopology const*> >*) [1333] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [171] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [805] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::GenericTopology const*>, std::_Select1st, std::allocator > const, ProtoMol::GenericTopology const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::GenericTopology const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::GenericTopology const*> const&) [1334] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [957] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [505] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::lower_bound(std::basic_string, std::allocator > const&) [1335] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1570] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1121] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::Force const*> const&) [1336] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [172] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [506] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Force const*> >, std::pair, std::allocator > const, ProtoMol::Force const*> const&) [1337] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [958] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [511] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::find(std::basic_string, std::allocator > const&) [1338] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1571] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [757] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Force const*> >*) [1339] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [173] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [507] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Force const*>, std::_Select1st, std::allocator > const, ProtoMol::Force const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Force const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Force const*> const&) [1340] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [959] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [614] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::insert_unique(std::pair, std::allocator > const, ProtoMol::Output const*> const&) [1341] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1572] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [611] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, ProtoMol::Output const*> >, std::pair, std::allocator > const, ProtoMol::Output const*> const&) [1342] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [174] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [758] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::_M_erase(std::_Rb_tree_node, std::allocator > const, ProtoMol::Output const*> >*) [1343] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [960] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [574] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, ProtoMol::Output const*>, std::_Select1st, std::allocator > const, ProtoMol::Output const*> >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, ProtoMol::Output const*> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, ProtoMol::Output const*> const&) [1344] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1573] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [423] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::lower_bound(std::basic_string, std::allocator > const&) [1345] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [175] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [485] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, std::basic_string, std::allocator > > >, std::pair, std::allocator > const, std::basic_string, std::allocator > > const&) [1346] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [961] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [702] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::find(std::basic_string, std::allocator > const&) [1347] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1574] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [486] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_copy(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > > const*, std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [1348] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [176] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [532] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, std::basic_string, std::allocator > >, std::_Select1st, std::allocator > const, std::basic_string, std::allocator > > >, ProtoMol::ltstrNocase, std::allocator, std::allocator > const, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator > const, std::basic_string, std::allocator > > >*) [1349] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [962] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [414] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::insert_unique(std::pair, std::allocator > const, int> const&) [1350] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1575] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [604] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::insert_unique(std::_Rb_tree_iterator, std::allocator > const, int> >, std::pair, std::allocator > const, int> const&) [1351] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [177] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [1710] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::find(std::basic_string, std::allocator > const&) [1352] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [963] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [25] std::_Rb_tree, std::allocator >, std::pair, std::allocator > const, int>, std::_Select1st, std::allocator > const, int> >, std::less, std::allocator > >, std::allocator, std::allocator > const, int> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator > const, int> const&) [1353] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1576] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [436] std::_Rb_tree, std::allocator >, std::basic_string, std::allocator > >, std::pair, std::allocator >, std::basic_string, std::allocator > >, std::_Identity, std::allocator >, std::basic_string, std::allocator > > >, std::less, std::allocator >, std::basic_string, std::allocator > > >, std::allocator, std::allocator >, std::basic_string, std::allocator > > > >::_M_erase(std::_Rb_tree_node, std::allocator >, std::basic_string, std::allocator > > >*) [1354] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [964] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [522] std::_Rb_tree, std::allocator >, std::basic_string, std::allocator > >, std::pair, std::allocator >, std::basic_string, std::allocator > >, std::_Identity, std::allocator >, std::basic_string, std::allocator > > >, std::less, std::allocator >, std::basic_string, std::allocator > > >, std::allocator, std::allocator >, std::basic_string, std::allocator > > > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair, std::allocator >, std::basic_string, std::allocator > > const&) [1355] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1577] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1711] std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::lower_bound(std::pair const&) [1356] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [178] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [374] std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::insert_unique(std::pair const, ProtoMol::ExclusionClass> const&) [1357] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [965] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [595] std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::insert_unique(std::_Rb_tree_iterator const, ProtoMol::ExclusionClass> >, std::pair const, ProtoMol::ExclusionClass> const&) [1358] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1578] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [375] std::_Rb_tree, std::pair const, ProtoMol::ExclusionClass>, std::_Select1st const, ProtoMol::ExclusionClass> >, std::less >, std::allocator const, ProtoMol::ExclusionClass> > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair const, ProtoMol::ExclusionClass> const&) [1359] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> >::~NonbondedCutoffSystemForce() [179] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [396] std::_Rb_tree, std::pair, std::_Identity >, std::less >, std::allocator > >::insert_unique(std::pair const&) [1360] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [966] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [515] std::_Rb_tree, std::pair, std::_Identity >, std::less >, std::allocator > >::_M_erase(std::_Rb_tree_node >*) [1361] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1579] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1712] std::_Rb_tree, std::_Select1st >, std::less, std::allocator > >::_M_insert(std::_Rb_tree_node_base*, std::_Rb_tree_node_base*, std::pair const&) [1362] ProtoMol::NonbondedCutoffSystemForce >::NonbondedCutoffSystemForce() [180] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [1713] void std::__push_heap<__gnu_cxx::__normal_iterator > >, int, ProtoMol::Vector3D, bool (*)(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&)>(__gnu_cxx::__normal_iterator > >, int, int, ProtoMol::Vector3D, bool (*)(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&)) [1363] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [967] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [537] void std::__push_heap<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int, std::pair >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int, int, std::pair) [1364] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1580] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [431] void std::partial_sort<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > > >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >) [1365] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [181] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [404] void std::__adjust_heap<__gnu_cxx::__normal_iterator > >, int, int>(__gnu_cxx::__normal_iterator > >, int, int, int) [1366] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [968] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [460] void std::__insertion_sort<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, bool (*)(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&)>(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, bool (*)(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&)) [1367] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1581] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [655] void std::__introsort_loop<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int>(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, int) [1368] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [182] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [806] void std::__introsort_loop<__gnu_cxx::__normal_iterator > >, int>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, int) [1369] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [969] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [457] __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > > std::__unguarded_partition<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, std::pair >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, std::pair) [1370] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1582] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [575] __gnu_cxx::__normal_iterator > > std::__unguarded_partition<__gnu_cxx::__normal_iterator > >, int>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, int) [1371] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [183] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [547] void std::__final_insertion_sort<__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > > >(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, __gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >) [1372] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [970] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [686] __gnu_cxx::__normal_iterator > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair>(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::ExclusionPair const&, __false_type) [1373] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1583] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1714] __gnu_cxx::__normal_iterator > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput>(__gnu_cxx::__normal_iterator > >, unsigned int, ProtoMol::IntegratorFactoryDetails::IntegratorInput const&, __false_type) [1374] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [184] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [869] __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > >(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, unsigned int, std::basic_string, std::allocator > const&, __false_type) [1375] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [971] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1715] __gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > > std::__uninitialized_fill_n_aux<__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > >(__gnu_cxx::__normal_iterator, std::allocator >, std::allocator, std::allocator > > >*, std::vector, std::allocator >, std::allocator, std::allocator > > >, std::allocator, std::allocator >, std::allocator, std::allocator > > > > > >, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&, __false_type) [1376] ProtoMol::NonbondedCutoffSystemForce >::~NonbondedCutoffSystemForce() [1584] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [372] ProtoMol::ExclusionPair* std::__uninitialized_fill_n_aux(ProtoMol::ExclusionPair*, unsigned int, ProtoMol::ExclusionPair const&, __false_type) [1377] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [185] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [596] ProtoMol::Array* std::__uninitialized_fill_n_aux*, unsigned int, ProtoMol::Array >(ProtoMol::Array*, unsigned int, ProtoMol::Array const&, __false_type) [1378] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [972] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [870] ProtoMol::Value* std::__uninitialized_fill_n_aux(ProtoMol::Value*, unsigned int, ProtoMol::Value const&, __false_type) [1379] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1585] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [652] ProtoMol::Hermite* std::__uninitialized_fill_n_aux(ProtoMol::Hermite*, unsigned int, ProtoMol::Hermite const&, __false_type) [1380] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [186] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [1716] ProtoMol::TimeRep* std::__uninitialized_fill_n_aux(ProtoMol::TimeRep*, unsigned int, ProtoMol::TimeRep const&, __false_type) [1381] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [973] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [759] ProtoMol::MultiGrid::Interpolation3D* std::__uninitialized_fill_n_aux::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D>(ProtoMol::MultiGrid::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D const&, __false_type) [1382] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1586] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [703] ProtoMol::MultiGrid::Interpolation3D* std::__uninitialized_fill_n_aux::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D>(ProtoMol::MultiGrid::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D const&, __false_type) [1383] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [187] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [704] ProtoMol::MultiGrid::Interpolation3D* std::__uninitialized_fill_n_aux::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D>(ProtoMol::MultiGrid::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D const&, __false_type) [1384] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [974] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [705] ProtoMol::MultiGrid::Interpolation3D* std::__uninitialized_fill_n_aux::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D>(ProtoMol::MultiGrid::Interpolation3D*, unsigned int, ProtoMol::MultiGrid::Interpolation3D const&, __false_type) [1385] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [1587] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [473] std::basic_string, std::allocator >* std::__uninitialized_fill_n_aux, std::allocator >*, unsigned int, std::basic_string, std::allocator > >(std::basic_string, std::allocator >*, unsigned int, std::basic_string, std::allocator > const&, __false_type) [1386] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [188] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [648] std::vector >* std::__uninitialized_fill_n_aux >*, unsigned int, std::vector > >(std::vector >*, unsigned int, std::vector > const&, __false_type) [1387] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::NonbondedCutoffSystemForce() [975] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1717] std::vector, std::allocator >, std::allocator, std::allocator > > >* std::__uninitialized_fill_n_aux, std::allocator >, std::allocator, std::allocator > > >*, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > >(std::vector, std::allocator >, std::allocator, std::allocator > > >*, unsigned int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&, __false_type) [1388] ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> >::~NonbondedCutoffSystemForce() [1588] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1718] std::vector >* std::__uninitialized_fill_n_aux >*, unsigned int, std::vector > >(std::vector >*, unsigned int, std::vector > const&, __false_type) [653] ProtoMol::PeriodicBoundaryConditions::set(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [976] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1719] std::vector >* std::__uninitialized_fill_n_aux >*, unsigned int, std::vector > >(std::vector >*, unsigned int, std::vector > const&, __false_type) [1389] ProtoMol::PeriodicBoundaryConditions::make(std::basic_string, std::allocator >&, std::vector >) [1589] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1720] void std::fill<__gnu_cxx::__normal_iterator > >, ProtoMol::ExclusionPair>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, ProtoMol::ExclusionPair const&) [1390] ProtoMol::PeriodicBoundaryConditions::PeriodicBoundaryConditions() [189] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [435] void std::fill<__gnu_cxx::__normal_iterator > >, ProtoMol::Value>(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >, ProtoMol::Value const&) [1391] ProtoMol::PeriodicBoundaryConditions::PeriodicBoundaryConditions(ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&, ProtoMol::Vector3D const&) [977] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [1122] void std::fill<__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > >(__gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, __gnu_cxx::__normal_iterator, std::allocator >*, std::vector, std::allocator >, std::allocator, std::allocator > > > >, std::basic_string, std::allocator > const&) [470] ProtoMol::PeriodicBoundaryConditions::PeriodicBoundaryConditions() [1590] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [360] void std::fill(double*, double*, double const&) [888] ProtoMol::UniversalSwitchingFunction::UniversalSwitchingFunction() [1591] ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::HBondConstraint> > >::getParameters(std::vector >&) const [342] __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [822] ProtoMol::UniversalSwitchingFunction::~UniversalSwitchingFunction() [978] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [364] __gnu_cxx::__normal_iterator, std::allocator > > std::find<__gnu_cxx::__normal_iterator, std::allocator > >, char>(__gnu_cxx::__normal_iterator, std::allocator > >, __gnu_cxx::__normal_iterator, std::allocator > >, char const&, std::random_access_iterator_tag) [69] ProtoMol::registerForceExemplarsFull(ProtoMol::PeriodicBoundaryConditions const*) [1592] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [387] __gnu_cxx::__normal_iterator > > std::fill_n<__gnu_cxx::__normal_iterator > >, unsigned int, double>(__gnu_cxx::__normal_iterator > >, unsigned int, double const&) [889] ProtoMol::ModifierPostForceThermostat::doExecute() [190] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [1721] float* std::fill_n(float*, unsigned int, float const&) [1392] ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [979] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [357] void std::sort_heap<__gnu_cxx::__normal_iterator > > >(__gnu_cxx::__normal_iterator > >, __gnu_cxx::__normal_iterator > >) [1393] ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1593] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [22] std::basic_string, std::allocator > std::operator+, std::allocator >(char const*, std::basic_string, std::allocator > const&) [1394] ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [191] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [428] std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, char const*) [1395] ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [980] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [348] std::basic_string, std::allocator > std::operator+, std::allocator >(std::basic_string, std::allocator > const&, std::basic_string, std::allocator > const&) [1396] ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1594] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1722] non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1397] ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [192] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [1723] non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1398] ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [981] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [1123] non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::MagneticDipoleForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1399] ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1595] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1724] non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1400] ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [193] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [1725] non-virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1401] ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [982] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [1726] virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1402] ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1596] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1727] virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1403] ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [194] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [1728] virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1404] ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [983] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1729] virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1405] ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1597] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1730] virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::~NonbondedSimpleFullSystemForce() [1406] ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [195] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [1124] virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::~NonbondedSimpleFullSystemForce() [1407] ProtoMol::NonbondedPMEwaldSystemForce::NonbondedPMEwaldSystemForce() [984] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1731] virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getParameterSize() const [1408] ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [1598] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1732] virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [1409] ProtoMol::NonbondedPMEwaldSystemForce::~NonbondedPMEwaldSystemForce() [196] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [1733] virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [78] ProtoMol::registerForceExemplarsOther(ProtoMol::VacuumBoundaryConditions const*, ProtoMol::CubicCellManager const*) [985] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1734] virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::getIdNoAlias() const [98] ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*) [1599] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1735] virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [71] ProtoMol::registerForceExemplarsOther(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [197] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [1736] virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [123] ProtoMol::registerIntegratorExemplars() [986] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1737] virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [75] ProtoMol::registerForceExemplarsBonded(ProtoMol::PeriodicBoundaryConditions const*) [1600] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1738] virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [55] ProtoMol::registerForceExemplarsCutoff(ProtoMol::PeriodicBoundaryConditions const*, ProtoMol::CubicCellManager const*) [198] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [1739] virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [508] ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [987] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1740] virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1410] ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1601] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1741] virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1411] ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [199] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [1742] virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1412] ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [988] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1743] virtual thunk to ProtoMol::NonbondedFullSystemForce >::numberOfBlocks(ProtoMol::GenericTopology const*, ProtoMol::Vector3DBlock const*) [1413] ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1602] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1744] virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1414] ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [200] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [1745] virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1415] ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [989] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1746] virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1416] ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1603] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1747] virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1417] ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [201] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [1748] virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1418] ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [990] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1749] virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1419] ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [1604] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1750] virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1420] ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [991] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1751] virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1421] ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1605] ProtoMol::NonbondedCutoffForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1752] virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1422] ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [202] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getIdNoAlias() const [1753] virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1423] ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [992] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameters(std::vector >&) const [1754] virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1424] ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1606] ProtoMol::NonbondedCutoffForce, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce > >::getParameterSize() const [1755] virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1425] ProtoMol::NonbondedFullEwaldSystemForce::NonbondedFullEwaldSystemForce() [94] ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [1756] virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1426] ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [993] ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1757] virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1427] ProtoMol::NonbondedFullEwaldSystemForce::~NonbondedFullEwaldSystemForce() [1607] ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1758] virtual thunk to ProtoMol::NonbondedMultiGridSystemForce::getKeyword() const [1428] ProtoMol::NonbondedMultiGridSystemForce::shortRangeTerm(ProtoMol::Topology const*, ProtoMol::Vector3DBlock const*, ProtoMol::Vector3DBlock*, double&, ProtoMol::ScalarStructure*, unsigned int) [994] ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1759] virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::NoConstraint> >::uncache() [1429] ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1608] ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1760] virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce >::uncache() [1430] ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [95] ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [1761] virtual thunk to ProtoMol::NonbondedSimpleFullSystemForce, ProtoMol::LennardJonesForce, ProtoMol::ComplementSwitchingFunction, ProtoMol::CoulombForce, ProtoMol::NoConstraint> >::uncache() [1431] ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [995] ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1762] __tcf_0 [1432] ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1609] ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [31] __tcf_0 [1433] ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [996] ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1125] __tcf_0 [1434] ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1610] ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1763] __tcf_0 [1435] ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [96] ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getIdNoAlias() const [1764] __tcf_0 [1436] ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [997] ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1765] __tcf_0 [1437] ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1611] ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1766] __tcf_0 [1438] ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [998] ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameters(std::vector >&) const [1767] __tcf_0 [1439] ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1612] ProtoMol::NonbondedCutoffForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint>, ProtoMol::SystemForce, ProtoMol::NonbondedCutoffSystemForce, ProtoMol::UniversalSwitchingFunction, ProtoMol::CoulombEwaldRealTableForce, ProtoMol::NoConstraint> > >::getParameterSize() const [1768] __tcf_0 [1440] ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [264] ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> > >::getIdNoAlias() const [1769] __tcf_0 [1441] ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1613] ProtoMol::NonbondedCutoffForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce>, ProtoMol::MollyForce, ProtoMol::NonbondedCutoffMollyForce, ProtoMol::LennardJonesForce, ProtoMol::RangeSwitchingFunction, ProtoMol::CoulombForce> > >::getParameters(std::vector >&) const [380] __tcf_0 [1442] ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [81] ProtoMol::OutputFactoryDetails::doMakeCollection(std::basic_string, std::allocator >&, ProtoMol::Configuration const*) const [1126] __tcf_0 [1443] ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [64] ProtoMol::OutputFactoryDetails::doRegisterHelpText() const [1127] __tcf_1 [1444] ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [65] ProtoMol::OutputFactoryDetails::doRegisterAllExemplarsConfiguration(ProtoMol::Configuration*) const [32] __tcf_1 [1445] ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [70] ProtoMol::OutputFactoryDetails::doMake(std::basic_string, std::allocator >&, std::basic_string, std::allocator > const&, std::vector > const&) const [1770] __tcf_1 [1446] ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [59] ProtoMol::OutputFactoryDetails::doPrint() const [1771] __tcf_1 [1447] ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [850] ProtoMol::OutputFinalXYZBinPos::getParameters(std::vector >&) const [458] __tcf_1 [1448] ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1614] ProtoMol::OutputFinalXYZBinPos::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [548] __tcf_2 [1449] ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [851] ProtoMol::OutputFinalXYZBinVel::getParameters(std::vector >&) const [1772] __tcf_4 [1450] ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [1615] ProtoMol::OutputFinalXYZBinVel::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [305] radix2f_ [1451] ProtoMol::NonbondedMultiGridSystemForce::NonbondedMultiGridSystemForce() [1616] ProtoMol::OutputREMHistoryFile::adjustWithDefaultParameters(std::vector >&, ProtoMol::Configuration const*) const [41] [1452] ProtoMol::NonbondedMultiGridSystemForce::~NonbondedMultiGridSystemForce() [630] ProtoMol::OutputREMHistoryFile::doMake(std::basic_string, std::allocator >&, std::vector > const&) const [66]