Molmodel
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00001 #ifndef SimTK_MOLMODEL_MOLECULAR_MECHANICS_SYSTEM_H_ 00002 #define SimTK_MOLMODEL_MOLECULAR_MECHANICS_SYSTEM_H_ 00003 00004 /* -------------------------------------------------------------------------- * 00005 * SimTK Core: SimTK Simbody(tm) * 00006 * -------------------------------------------------------------------------- * 00007 * This is part of the SimTK Core biosimulation toolkit originating from * 00008 * Simbios, the NIH National Center for Physics-Based Simulation of * 00009 * Biological Structures at Stanford, funded under the NIH Roadmap for * 00010 * Medical Research, grant U54 GM072970. See https://simtk.org. * 00011 * * 00012 * Portions copyright (c) 2006-9 Stanford University and the Authors. * 00013 * Authors: Michael Sherman * 00014 * Contributors: * 00015 * * 00016 * Permission is hereby granted, free of charge, to any person obtaining a * 00017 * copy of this software and associated documentation files (the "Software"), * 00018 * to deal in the Software without restriction, including without limitation * 00019 * the rights to use, copy, modify, merge, publish, distribute, sublicense, * 00020 * and/or sell copies of the Software, and to permit persons to whom the * 00021 * Software is furnished to do so, subject to the following conditions: * 00022 * * 00023 * The above copyright notice and this permission notice shall be included in * 00024 * all copies or substantial portions of the Software. * 00025 * * 00026 * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * 00027 * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * 00028 * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * 00029 * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * 00030 * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * 00031 * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * 00032 * USE OR OTHER DEALINGS IN THE SOFTWARE. * 00033 * -------------------------------------------------------------------------- */ 00034 00035 #include "SimTKcommon.h" 00036 #include "molmodel/internal/common.h" 00037 #include "simbody/internal/MultibodySystem.h" 00038 00039 #include <vector> 00040 00041 namespace SimTK { 00042 00043 class SimbodyMatterSubsystem; 00044 class DuMMForceFieldSubsystem; 00045 00057 class SimTK_MOLMODEL_EXPORT MolecularMechanicsSystem : public MultibodySystem { 00058 public: 00059 MolecularMechanicsSystem(); 00060 MolecularMechanicsSystem(SimbodyMatterSubsystem&, DuMMForceFieldSubsystem&); 00061 00062 // Steals ownership of the source; returns subsystem ID number. 00063 int setMolecularMechanicsForceSubsystem(DuMMForceFieldSubsystem&); 00064 const DuMMForceFieldSubsystem& getMolecularMechanicsForceSubsystem() const; 00065 DuMMForceFieldSubsystem& updMolecularMechanicsForceSubsystem(); 00066 00078 SpatialVec calcSystemRigidBodyMomentum(const State& state) const; 00079 00116 void removeSystemRigidBodyMomentum(State& state, bool linearOnly=false) const; 00117 00127 Vec3 calcSystemMassCenterLocation(const State& state) const; 00128 00154 void moveSystemMassCenter(State& state, const Vec3& newCOMLocation) const; 00155 00156 SimTK_PIMPL_DOWNCAST(MolecularMechanicsSystem, System); 00157 private: 00158 00159 // avoid dll export warnings for these private types 00160 #if defined(_MSC_VER) 00161 #pragma warning(push) 00162 #pragma warning(disable:4251) 00163 #endif 00164 00165 SubsystemIndex molecularMechanicsSub; 00166 00167 #if defined(_MSC_VER) 00168 #pragma warning(pop) 00169 #endif 00170 00171 }; 00172 00173 } // namespace SimTK 00174 00175 #endif // SimTK_MOLMODEL_MOLECULAR_MECHANICS_SYSTEM_H_