Molmodel

MolecularMechanicsSystem.h

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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_
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