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# Context.h

    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) 2008-2013 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 <iosfwd>
    00039 #include <map>
    00040 #include <string>
    00041 #include <vector>
    00042 #include "internal/windowsExport.h"
    00043 #include "internal/OSRngSeed.h"
    00044
    00045 namespace OpenMM {
    00046
    00047 class ContextImpl;
    00048 class Vec3;
    00049 class Platform;
    00050
    00067 class OPENMM_EXPORT Context {
    00068 public:
    00075     Context(const System& system, Integrator& integrator);
    00084     Context(const System& system, Integrator& integrator, Platform& platform);
    00094     Context(const System& system, Integrator& integrator, Platform& platform, const std::map<std::string, std::string>& properties);
    00095     ~Context();
    00099     const System& getSystem() const;
    00103     const Integrator& getIntegrator() const;
    00107     Integrator& getIntegrator();
    00111     const Platform& getPlatform() const;
    00115     Platform& getPlatform();
    00127     State getState(int types, bool enforcePeriodicBox=false, int groups=0xFFFFFFFF) const;
    00139     void setState(const State& state);
    00143     void setTime(double time);
    00152     void setPositions(const std::vector<Vec3>& positions);
    00159     void setVelocities(const std::vector<Vec3>& velocities);
    00167     void setVelocitiesToTemperature(double temperature, int randomSeed=osrngseed());
    00173     double getParameter(const std::string& name) const;
    00180     void setParameter(const std::string& name, double value);
    00192     void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c);
    00199     void applyConstraints(double tol);
    00205     void applyVelocityConstraints(double tol);
    00212     void computeVirtualSites();
    00222     void reinitialize();
    00229     void createCheckpoint(std::ostream& stream);
    00249     void loadCheckpoint(std::istream& stream);
    00258     const std::vector<std::vector<int> >& getMolecules() const;
    00259 private:
    00260     friend class Force;
    00261     friend class Platform;
    00262     ContextImpl& getImpl();
    00263     ContextImpl* impl;
    00264     std::map<std::string, std::string> properties;
    00265 };
    00266
    00267 } // namespace OpenMM
    00268
    00269 #endif /*OPENMM_CONTEXT_H_*/