00001 #ifndef OPENMM_HARMONICANGLEFORCE_H_ 00002 #define OPENMM_HARMONICANGLEFORCE_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) 2008-2009 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 "Force.h" 00036 #include "Vec3.h" 00037 #include <map> 00038 #include <vector> 00039 #include "internal/windowsExport.h" 00040 00041 namespace OpenMM { 00042 00049 class OPENMM_EXPORT HarmonicAngleForce : public Force { 00050 public: 00054 HarmonicAngleForce(); 00058 int getNumAngles() const { 00059 return angles.size(); 00060 } 00071 int addAngle(int particle1, int particle2, int particle3, double angle, double k); 00082 void getAngleParameters(int index, int& particle1, int& particle2, int& particle3, double& angle, double& k) const; 00093 void setAngleParameters(int index, int particle1, int particle2, int particle3, double angle, double k); 00094 protected: 00095 ForceImpl* createImpl(); 00096 private: 00097 class AngleInfo; 00098 std::vector<AngleInfo> angles; 00099 }; 00100 00105 class HarmonicAngleForce::AngleInfo { 00106 public: 00107 int particle1, particle2, particle3; 00108 double angle, k; 00109 AngleInfo() { 00110 particle1 = particle2 = particle3 = -1; 00111 angle = k = 0.0; 00112 } 00113 AngleInfo(int particle1, int particle2, int particle3, double angle, double k) : 00114 particle1(particle1), particle2(particle2), particle3(particle3), angle(angle), k(k) { 00115 } 00116 }; 00117 00118 } // namespace OpenMM 00119 00120 #endif /*OPENMM_HARMONICANGLEFORCE_H_*/