00001 #ifndef OPENMM_CONTEXT_H_ 00002 #define OPENMM_CONTEXT_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 "Integrator.h" 00036 #include "State.h" 00037 #include "System.h" 00038 #include <map> 00039 #include <string> 00040 #include <vector> 00041 #include "internal/windowsExport.h" 00042 00043 namespace OpenMM { 00044 00045 class ContextImpl; 00046 class Vec3; 00047 class Platform; 00048 00065 class OPENMM_EXPORT Context { 00066 public: 00073 Context(System& system, Integrator& integrator); 00082 Context(System& system, Integrator& integrator, Platform& platform); 00092 Context(System& system, Integrator& integrator, Platform& platform, const std::map<std::string, std::string>& properties); 00093 ~Context(); 00097 const System& getSystem() const; 00101 System& getSystem(); 00105 const Integrator& getIntegrator() const; 00109 Integrator& getIntegrator(); 00113 const Platform& getPlatform() const; 00117 Platform& getPlatform(); 00124 State getState(int types) const; 00128 void setTime(double time); 00135 void setPositions(const std::vector<Vec3>& positions); 00142 void setVelocities(const std::vector<Vec3>& velocities); 00148 double getParameter(const std::string& name); 00155 void setParameter(const std::string& name, double value); 00165 void reinitialize(); 00166 private: 00167 friend class Platform; 00168 ContextImpl* impl; 00169 std::map<std::string, std::string> properties; 00170 }; 00171 00172 } // namespace OpenMM 00173 00174 #endif /*OPENMM_CONTEXT_H_*/