00001 #ifndef OPENMM_VIRTUALSITE_H_ 00002 #define OPENMM_VIRTUALSITE_H_ 00003 00004 /* -------------------------------------------------------------------------- * 00005 * OpenMM * 00006 * -------------------------------------------------------------------------- * 00007 * This is part of the OpenMM molecular simulation 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) 2012 Stanford University and the Authors. * 00013 * Authors: Peter Eastman * 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 "internal/windowsExport.h" 00036 #include <vector> 00037 00038 namespace OpenMM { 00039 00047 class OPENMM_EXPORT VirtualSite { 00048 public: 00049 virtual ~VirtualSite() { 00050 } 00054 int getNumParticles() const; 00061 int getParticle(int particle) const; 00062 protected: 00063 VirtualSite() { 00064 } 00065 void setParticles(const std::vector<int>& particleIndices); 00066 private: 00067 std::vector<int> particles; 00068 }; 00069 00075 class OPENMM_EXPORT TwoParticleAverageSite : public VirtualSite { 00076 public: 00086 TwoParticleAverageSite(int particle1, int particle2, double weight1, double weight2); 00093 double getWeight(int particle) const; 00094 private: 00095 double weight1, weight2; 00096 }; 00097 00103 class OPENMM_EXPORT ThreeParticleAverageSite : public VirtualSite { 00104 public: 00116 ThreeParticleAverageSite(int particle1, int particle2, int particle3, double weight1, double weight2, double weight3); 00123 double getWeight(int particle) const; 00124 private: 00125 double weight1, weight2, weight3; 00126 }; 00127 00140 class OPENMM_EXPORT OutOfPlaneSite : public VirtualSite { 00141 public: 00152 OutOfPlaneSite(int particle1, int particle2, int particle3, double weight12, double weight13, double weightCross); 00156 double getWeight12() const; 00160 double getWeight13() const; 00164 double getWeightCross() const; 00165 private: 00166 double weight12, weight13, weightCross; 00167 }; 00168 00169 } // namespace OpenMM 00170 00171 #endif /*OPENMM_VIRTUALSITE_H_*/