00001 #ifndef OPENMM_STATE_H_ 00002 #define OPENMM_STATE_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 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 "Vec3.h" 00036 #include <map> 00037 #include <vector> 00038 #include "internal/windowsExport.h" 00039 00040 namespace OpenMM { 00041 00053 class OPENMM_EXPORT State { 00054 public: 00059 enum DataType {Positions=1, Velocities=2, Forces=4, Energy=8, Parameters=16}; 00063 State(); 00067 double getTime() const; 00071 const std::vector<Vec3>& getPositions() const; 00075 const std::vector<Vec3>& getVelocities() const; 00079 const std::vector<Vec3>& getForces() const; 00083 double getKineticEnergy() const; 00087 double getPotentialEnergy() const; 00095 void getPeriodicBoxVectors(Vec3& a, Vec3& b, Vec3& c) const; 00099 const std::map<std::string, double>& getParameters() const; 00100 private: 00101 friend class Context; 00102 State(double time, int numParticles, int types); 00103 std::vector<Vec3>& updPositions(); 00104 std::vector<Vec3>& updVelocities(); 00105 std::vector<Vec3>& updForces(); 00106 std::map<std::string, double>& updParameters(); 00107 void setEnergy(double ke, double pe); 00108 void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c); 00109 int types; 00110 double time, ke, pe; 00111 std::vector<Vec3> positions; 00112 std::vector<Vec3> velocities; 00113 std::vector<Vec3> forces; 00114 Vec3 periodicBoxVectors[3]; 00115 std::map<std::string, double> parameters; 00116 }; 00117 00118 } // namespace OpenMM 00119 00120 #endif /*OPENMM_STATE_H_*/