DuMMForceFieldSubsystem Member List

This is the complete list of members for DuMMForceFieldSubsystem, including all inherited members.
addAtom(DuMM::ChargedAtomTypeIndex chargedAtomTypeIx)DuMMForceFieldSubsystem
addBond(DuMM::AtomIndex atom1Ix, DuMM::AtomIndex atom2Ix)DuMMForceFieldSubsystem
adoptMeasure(Measure &)Subsystem
adoptSubsystemGuts(Subsystem::Guts *g)Subsystem
allocateCacheEntry(const State &, Stage dependsOn, Stage computedBy, AbstractValue *v) const Subsystem
allocateCacheEntry(const State &state, Stage g, AbstractValue *v) const Subsystem [inline]
allocateDiscreteVariable(State &, Stage, AbstractValue *v) const Subsystem
allocateEventTriggersByStage(const State &, Stage, int ntriggers) const Subsystem
allocateQ(State &, const Vector &qInit) const Subsystem
allocateQErr(const State &, int nqerr) const Subsystem
allocateU(State &, const Vector &uInit) const Subsystem
allocateUDotErr(const State &, int nudoterr) const Subsystem
allocateUErr(const State &, int nuerr) const Subsystem
allocateZ(State &, const Vector &zInit) const Subsystem
attachAtomToBody(DuMM::AtomIndex atomIx, MobilizedBodyIndex body, const Vec3 &station=Vec3(0))DuMMForceFieldSubsystem
attachClusterToBody(DuMM::ClusterIndex clusterIx, MobilizedBodyIndex body, const Transform &X_BC=Transform())DuMMForceFieldSubsystem
calcClusterMassProperties(DuMM::ClusterIndex clusterIx, const Transform &X_BC=Transform()) const DuMMForceFieldSubsystem
createCluster(const char *clusterName)DuMMForceFieldSubsystem
defineAmberImproperTorsion(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::AtomClassIndex class3, DuMM::AtomClassIndex class4, int periodicity, Real ampInKJ, Real phaseInDegrees)DuMMForceFieldSubsystem
defineAmberImproperTorsion(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::AtomClassIndex class3, DuMM::AtomClassIndex class4, int periodicity1, Real amp1InKJ, Real phase1InDegrees, int periodicity2, Real amp2InKJ, Real phase2InDegrees)DuMMForceFieldSubsystem
defineAmberImproperTorsion(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::AtomClassIndex class3, DuMM::AtomClassIndex class4, int periodicity1, Real amp1InKJ, Real phase1InDegrees, int periodicity2, Real amp2InKJ, Real phase2InDegrees, int periodicity3, Real amp3InKJ, Real phase3InDegrees)DuMMForceFieldSubsystem
defineAmberImproperTorsion_KA(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::AtomClassIndex class3, DuMM::AtomClassIndex class4, int periodicity1, Real amp1InKcal, Real phase1InDegrees)DuMMForceFieldSubsystem [inline]
defineAmberImproperTorsion_KA(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::AtomClassIndex class3, DuMM::AtomClassIndex class4, int periodicity1, Real amp1InKcal, Real phase1InDegrees, int periodicity2, Real amp2InKcal, Real phase2InDegrees)DuMMForceFieldSubsystem [inline]
defineAmberImproperTorsion_KA(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::AtomClassIndex class3, DuMM::AtomClassIndex class4, int periodicity1, Real amp1InKcal, Real phase1InDegrees, int periodicity2, Real amp2InKcal, Real phase2InDegrees, int periodicity3, Real amp3InKcal, Real phase3InDegrees)DuMMForceFieldSubsystem [inline]
defineAtomClass(DuMM::AtomClassIndex atomClassIx, const char *atomClassName, int elementNumber, int expectedValence, Real vdwRadiusInNm, Real vdwWellDepthInKJ)DuMMForceFieldSubsystem [inline]
defineAtomClass_KA(DuMM::AtomClassIndex atomClassIx, const char *atomClassName, int element, int valence, Real vdwRadiusInAng, Real vdwWellDepthInKcal)DuMMForceFieldSubsystem [inline]
defineAtomClass_KA(int atomClassIx, const char *atomClassName, int element, int valence, Real vdwRadiusInAng, Real vdwWellDepthInKcal)DuMMForceFieldSubsystem [inline]
defineBondBend(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::AtomClassIndex class3, Real stiffnessInKJPerRadSq, Real nominalAngleInDeg)DuMMForceFieldSubsystem
defineBondBend_KA(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::AtomClassIndex class3, Real stiffnessInKcalPerRadSq, Real nominalAngleInDeg)DuMMForceFieldSubsystem [inline]
defineBondBend_KA(int class1, int class2, int class3, Real stiffnessInKcalPerRadSq, Real nominalAngleInDeg)DuMMForceFieldSubsystem [inline]
defineBondStretch(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, Real stiffnessInKJperNmSq, Real nominalLengthInNm)DuMMForceFieldSubsystem
defineBondStretch_KA(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, Real stiffnessInKcalPerAngSq, Real nominalLengthInAng)DuMMForceFieldSubsystem [inline]
defineBondStretch_KA(int class1, int class2, Real stiffnessInKcalPerAngSq, Real nominalLengthInAng)DuMMForceFieldSubsystem [inline]
defineBondTorsion(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::AtomClassIndex class3, DuMM::AtomClassIndex class4, int periodicity, Real ampInKJ, Real phaseInDegrees)DuMMForceFieldSubsystem
defineBondTorsion(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::AtomClassIndex class3, DuMM::AtomClassIndex class4, int periodicity1, Real amp1InKJ, Real phase1InDegrees, int periodicity2, Real amp2InKJ, Real phase2InDegrees)DuMMForceFieldSubsystem
defineBondTorsion(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::AtomClassIndex class3, DuMM::AtomClassIndex class4, int periodicity1, Real amp1InKJ, Real phase1InDegrees, int periodicity2, Real amp2InKJ, Real phase2InDegrees, int periodicity3, Real amp3InKJ, Real phase3InDegrees)DuMMForceFieldSubsystem
defineBondTorsion_KA(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::AtomClassIndex class3, DuMM::AtomClassIndex class4, int periodicity1, Real amp1InKcal, Real phase1InDegrees)DuMMForceFieldSubsystem [inline]
defineBondTorsion_KA(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::AtomClassIndex class3, DuMM::AtomClassIndex class4, int periodicity1, Real amp1InKcal, Real phase1InDegrees, int periodicity2, Real amp2InKcal, Real phase2InDegrees)DuMMForceFieldSubsystem [inline]
defineBondTorsion_KA(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::AtomClassIndex class3, DuMM::AtomClassIndex class4, int periodicity1, Real amp1InKcal, Real phase1InDegrees, int periodicity2, Real amp2InKcal, Real phase2InDegrees, int periodicity3, Real amp3InKcal, Real phase3InDegrees)DuMMForceFieldSubsystem [inline]
defineBondTorsion_KA(int class1, int class2, int class3, int class4, int periodicity1, Real amp1InKcal, Real phase1InDegrees)DuMMForceFieldSubsystem [inline]
defineBondTorsion_KA(int class1, int class2, int class3, int class4, int periodicity1, Real amp1InKcal, Real phase1InDegrees, int periodicity2, Real amp2InKcal, Real phase2InDegrees)DuMMForceFieldSubsystem [inline]
defineBondTorsion_KA(int class1, int class2, int class3, int class4, int periodicity1, Real amp1InKcal, Real phase1InDegrees, int periodicity2, Real amp2InKcal, Real phase2InDegrees, int periodicity3, Real amp3InKcal, Real phase3InDegrees)DuMMForceFieldSubsystem [inline]
defineChargedAtomType(DuMM::ChargedAtomTypeIndex atomTypeIx, const char *atomTypeName, DuMM::AtomClassIndex atomClassIx, Real partialChargeInE)DuMMForceFieldSubsystem [inline]
defineChargedAtomType_KA(DuMM::ChargedAtomTypeIndex atomTypeIx, const char *atomTypeName, DuMM::AtomClassIndex atomClassIx, Real partialChargeInE)DuMMForceFieldSubsystem [inline]
defineChargedAtomType_KA(int atomTypeIx, const char *atomTypeName, int atomClassIx, Real partialChargeInE)DuMMForceFieldSubsystem [inline]
defineCustomBondBend(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::AtomClassIndex class3, DuMM::CustomBondBend *bondBendTerm)DuMMForceFieldSubsystem
defineCustomBondStretch(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::CustomBondStretch *bondStretchTerm)DuMMForceFieldSubsystem
defineCustomBondTorsion(DuMM::AtomClassIndex class1, DuMM::AtomClassIndex class2, DuMM::AtomClassIndex class3, DuMM::AtomClassIndex class4, DuMM::CustomBondTorsion *bondTorsionTerm)DuMMForceFieldSubsystem
defineIncompleteAtomClass(DuMM::AtomClassIndex classIx, const char *name, int elementNumber, int valence)DuMMForceFieldSubsystem [protected]
defineIncompleteAtomClass_KA(DuMM::AtomClassIndex classIx, const char *name, int elementNumber, int valence)DuMMForceFieldSubsystem [inline, protected]
defineIncompleteChargedAtomType(DuMM::ChargedAtomTypeIndex typeIx, const char *name, DuMM::AtomClassIndex classIx)DuMMForceFieldSubsystem [protected]
defineIncompleteChargedAtomType_KA(DuMM::ChargedAtomTypeIndex typeIx, const char *name, DuMM::AtomClassIndex classIx)DuMMForceFieldSubsystem [inline, protected]
DuMMForceFieldSubsystem()DuMMForceFieldSubsystem
DuMMForceFieldSubsystem(MolecularMechanicsSystem &)DuMMForceFieldSubsystem [explicit]
dump() const DuMMForceFieldSubsystem
dumpCForceFieldParameters(std::ostream &os, const String &methodName="loadParameters") const DuMMForceFieldSubsystem
ForceSubsystem()ForceSubsystem [inline]
generateBiotypeChargedAtomTypeSelfCode(std::ostream &os) const DuMMForceFieldSubsystem
getAllowOpenMMReference() const DuMMForceFieldSubsystem
getAmberImproperTorsionGlobalScaleFactor() const DuMMForceFieldSubsystem
getAtomBody(DuMM::AtomIndex atomIx) const DuMMForceFieldSubsystem
getAtomBodyStationInGround(const State &state, DuMM::AtomIndex atomIx)DuMMForceFieldSubsystem
getAtomClassIndex(const String &atomClassName) const DuMMForceFieldSubsystem
getAtomClassIndex(DuMM::AtomIndex atomIx) const DuMMForceFieldSubsystem
getAtomDefaultColor(DuMM::AtomIndex atomIx) const DuMMForceFieldSubsystem
getAtomElement(DuMM::AtomIndex atomIx) const DuMMForceFieldSubsystem
getAtomLocationInGround(const State &state, DuMM::AtomIndex atomIx)DuMMForceFieldSubsystem
getAtomMass(DuMM::AtomIndex atomIx) const DuMMForceFieldSubsystem
getAtomRadius(DuMM::AtomIndex atomIx) const DuMMForceFieldSubsystem
getAtomStationInCluster(DuMM::AtomIndex atomIx, DuMM::ClusterIndex clusterIx) const DuMMForceFieldSubsystem
getAtomStationOnBody(DuMM::AtomIndex atomIx) const DuMMForceFieldSubsystem
getAtomVelocityInGround(const State &state, DuMM::AtomIndex atomIx)DuMMForceFieldSubsystem
getBiotypeChargedAtomType(BiotypeIndex biotypeIx) const DuMMForceFieldSubsystem
getBondAtom(DuMM::BondIndex bond, int which) const DuMMForceFieldSubsystem
getBondBendGlobalScaleFactor() const DuMMForceFieldSubsystem
getBondStretchGlobalScaleFactor() const DuMMForceFieldSubsystem
getBondTorsionGlobalScaleFactor() const DuMMForceFieldSubsystem
getCacheEntry(const State &, CacheEntryIndex) const Subsystem
getChargedAtomTypeIndex(const String &chargedTypeName) const DuMMForceFieldSubsystem
getClusterBody(DuMM::ClusterIndex clusterIx) const DuMMForceFieldSubsystem
getClusterPlacementInCluster(DuMM::ClusterIndex childClusterIndex, DuMM::ClusterIndex parentClusterIndex) const DuMMForceFieldSubsystem
getClusterPlacementOnBody(DuMM::ClusterIndex clusterIx) const DuMMForceFieldSubsystem
getCoulombGlobalScaleFactor() const DuMMForceFieldSubsystem
getCustomBondBendGlobalScaleFactor() const DuMMForceFieldSubsystem
getCustomBondStretchGlobalScaleFactor() const DuMMForceFieldSubsystem
getCustomBondTorsionGlobalScaleFactor() const DuMMForceFieldSubsystem
getDiscreteVariable(const State &, DiscreteVariableIndex) const Subsystem
getElementDefaultColor(int atomicNumber) const DuMMForceFieldSubsystem
getEventTriggersByStage(const State &, Stage) const Subsystem
getEventTriggerStartByStage(const State &, Stage) const Subsystem
getForceEvaluationCount() const DuMMForceFieldSubsystem
getGbsaGlobalScaleFactor() const DuMMForceFieldSubsystem
getMeasure(MeasureIndex) const Subsystem
getMeasure_(MeasureIndex mx) const Subsystem [inline]
getMultipliers(const State &) const Subsystem
getMultipliersStart(const State &) const Subsystem
getMySubsystemIndex() const Subsystem
getName() const Subsystem
getNAtoms() const DuMMForceFieldSubsystem [inline]
getNBonds() const DuMMForceFieldSubsystem [inline]
getNEventTriggersByStage(const State &, Stage) const Subsystem
getNextUnusedAtomClassIndex() const DuMMForceFieldSubsystem
getNextUnusedChargedAtomTypeIndex() const DuMMForceFieldSubsystem
getNMultipliers(const State &) const Subsystem
getNQ(const State &) const Subsystem
getNQErr(const State &) const Subsystem
getNU(const State &) const Subsystem
getNUDotErr(const State &) const Subsystem
getNUErr(const State &) const Subsystem
getNumAtoms() const DuMMForceFieldSubsystem
getNumBonds() const DuMMForceFieldSubsystem
getNZ(const State &) const Subsystem
getOpenMMPlatformInUse() const DuMMForceFieldSubsystem
getQ(const State &) const Subsystem
getQDot(const State &) const Subsystem
getQDotDot(const State &) const Subsystem
getQErr(const State &) const Subsystem
getQErrStart(const State &) const Subsystem
getQStart(const State &) const Subsystem
getSoluteDielectric() const DuMMForceFieldSubsystem
getSolventDielectric() const DuMMForceFieldSubsystem
getStage(const State &) const Subsystem
getSubsystemGuts() const Subsystem [inline]
getSystem() const Subsystem
getU(const State &) const Subsystem
getUDot(const State &) const Subsystem
getUDotErr(const State &) const Subsystem
getUDotErrStart(const State &) const Subsystem
getUErr(const State &) const Subsystem
getUErrStart(const State &) const Subsystem
getUseMultithreadedComputation() const DuMMForceFieldSubsystem
getUseOpenMMAcceleration() const DuMMForceFieldSubsystem
getUStart(const State &) const Subsystem
getVdwGlobalScaleFactor() const DuMMForceFieldSubsystem
getVdwMixingRule() const DuMMForceFieldSubsystem
getVdwMixingRuleName(VdwMixingRule) const DuMMForceFieldSubsystem
getVdwRadius(DuMM::AtomClassIndex atomClassIx) const DuMMForceFieldSubsystem
getVdwWellDepth(DuMM::AtomClassIndex atomClassIx) const DuMMForceFieldSubsystem
getVersion() const Subsystem
getZ(const State &) const Subsystem
getZDot(const State &) const Subsystem
getZStart(const State &) const Subsystem
Guts classSubsystem [friend]
HalgrenHHG enum valueDuMMForceFieldSubsystem
hasAtomClass(DuMM::AtomClassIndex) const DuMMForceFieldSubsystem
hasAtomClass(const String &atomClassName) const DuMMForceFieldSubsystem
hasChargedAtomType(DuMM::ChargedAtomTypeIndex) const DuMMForceFieldSubsystem
hasChargedAtomType(const String &chargedTypeName) const DuMMForceFieldSubsystem
hasGuts() const Subsystem [inline]
invalidateSubsystemTopologyCache() const Subsystem
isCacheValueCurrent(const State &, CacheEntryIndex) const Subsystem
isEmptyHandle() const Subsystem
isInSameSystem(const Subsystem &otherSubsystem) const Subsystem
isInSystem() const Subsystem
isOwnerHandle() const Subsystem
isSameSubsystem(const Subsystem &otherSubsystem) const Subsystem
isUsingOpenMM() const DuMMForceFieldSubsystem
isValidAtomClass(DuMM::AtomClassIndex) const DuMMForceFieldSubsystem [protected]
Jorgensen enum valueDuMMForceFieldSubsystem
Kong enum valueDuMMForceFieldSubsystem
loadAmber99Parameters()DuMMForceFieldSubsystem
loadTestMoleculeParameters()DuMMForceFieldSubsystem
LorentzBerthelot enum valueDuMMForceFieldSubsystem
markCacheValueRealized(const State &, CacheEntryIndex) const Subsystem
MolecularMechanicsSystem classDuMMForceFieldSubsystem [friend]
operator=(const Subsystem &)Subsystem
placeAtomInCluster(DuMM::AtomIndex atomIx, DuMM::ClusterIndex clusterIx, const Vec3 &station)DuMMForceFieldSubsystem
placeClusterInCluster(DuMM::ClusterIndex childClusterIndex, DuMM::ClusterIndex parentClusterIndex, const Transform &X_PC)DuMMForceFieldSubsystem
populateFromTinkerParameterFile(std::istream &)DuMMForceFieldSubsystem
setAllGlobalScaleFactors(Real s)DuMMForceFieldSubsystem [inline]
setAllowOpenMMReference(bool)DuMMForceFieldSubsystem
setAmberImproperTorsionGlobalScaleFactor(Real)DuMMForceFieldSubsystem
setAtomClassVdwParameters(DuMM::AtomClassIndex atomClassIx, Real vdwRadiusInNm, Real vdwWellDepthInKJPerMol)DuMMForceFieldSubsystem [protected]
setAtomClassVdwParameters_KA(DuMM::AtomClassIndex atomClassIx, Real radiusInAng, Real wellDepthInKcal)DuMMForceFieldSubsystem [inline, protected]
setBiotypeChargedAtomType(DuMM::ChargedAtomTypeIndex chargedAtomTypeIndex, BiotypeIndex biotypeIx)DuMMForceFieldSubsystem
setBondBendGlobalScaleFactor(Real)DuMMForceFieldSubsystem
setBondStretchGlobalScaleFactor(Real)DuMMForceFieldSubsystem
setBondTorsionGlobalScaleFactor(Real)DuMMForceFieldSubsystem
setChargedAtomTypeCharge(DuMM::ChargedAtomTypeIndex, Real charge)DuMMForceFieldSubsystem [protected]
setChargedAtomTypeCharge_KA(DuMM::ChargedAtomTypeIndex chargedAtomTypeIx, Real charge)DuMMForceFieldSubsystem [inline, protected]
setCoulomb12ScaleFactor(Real)DuMMForceFieldSubsystem
setCoulomb13ScaleFactor(Real)DuMMForceFieldSubsystem
setCoulomb14ScaleFactor(Real)DuMMForceFieldSubsystem
setCoulomb15ScaleFactor(Real)DuMMForceFieldSubsystem
setCoulombGlobalScaleFactor(Real)DuMMForceFieldSubsystem
setCustomBondBendGlobalScaleFactor(Real)DuMMForceFieldSubsystem
setCustomBondStretchGlobalScaleFactor(Real)DuMMForceFieldSubsystem
setCustomBondTorsionGlobalScaleFactor(Real)DuMMForceFieldSubsystem
setGbsaGlobalScaleFactor(Real)DuMMForceFieldSubsystem
setGbsaIncludeAceApproximation(bool)DuMMForceFieldSubsystem
setGbsaIncludeAceApproximationOff()DuMMForceFieldSubsystem [inline]
setGbsaIncludeAceApproximationOn()DuMMForceFieldSubsystem [inline]
setQ(State &s, const Vector &q) const Subsystem [inline]
setSoluteDielectric(Real)DuMMForceFieldSubsystem
setSolventDielectric(Real)DuMMForceFieldSubsystem
setSystem(System &, SubsystemIndex)Subsystem
setTraceOpenMM(bool)DuMMForceFieldSubsystem
setU(State &s, const Vector &u) const Subsystem [inline]
setUseMultithreadedComputation(bool)DuMMForceFieldSubsystem
setUseOpenMMAcceleration(bool)DuMMForceFieldSubsystem
setVdw12ScaleFactor(Real)DuMMForceFieldSubsystem
setVdw13ScaleFactor(Real)DuMMForceFieldSubsystem
setVdw14ScaleFactor(Real)DuMMForceFieldSubsystem
setVdw15ScaleFactor(Real)DuMMForceFieldSubsystem
setVdwGlobalScaleFactor(Real)DuMMForceFieldSubsystem
setVdwMixingRule(VdwMixingRule)DuMMForceFieldSubsystem
setZ(State &s, const Vector &z) const Subsystem [inline]
SimTK_PIMPL_DOWNCAST(DuMMForceFieldSubsystem, ForceSubsystem)DuMMForceFieldSubsystem [protected]
SimTK_PIMPL_DOWNCAST(DuMMForceFieldSubsystem, Subsystem)DuMMForceFieldSubsystem [protected]
Subsystem()Subsystem [inline]
Subsystem(const Subsystem &)Subsystem
Subsystem(Subsystem::Guts *g)Subsystem [inline, explicit]
subsystemTopologyHasBeenRealized() const Subsystem
updCacheEntry(const State &, CacheEntryIndex) const Subsystem
updDiscreteVariable(State &, DiscreteVariableIndex) const Subsystem
updEventTriggersByStage(const State &, Stage) const Subsystem
updMultipliers(const State &) const Subsystem
updQ(State &) const Subsystem
updQDot(const State &) const Subsystem
updQDotDot(const State &) const Subsystem
updQErr(const State &) const Subsystem
updSubsystemGuts()Subsystem [inline]
updSystem()Subsystem
updU(State &) const Subsystem
updUDot(const State &) const Subsystem
updUDotErr(const State &) const Subsystem
updUErr(const State &) const Subsystem
updZ(State &) const Subsystem
updZDot(const State &) const Subsystem
VdwMixingRule enum nameDuMMForceFieldSubsystem
WaldmanHagler enum valueDuMMForceFieldSubsystem
~Subsystem()Subsystem

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