Context.h

#ifndef OPENMM_CONTEXT_H_
#define OPENMM_CONTEXT_H_

/* -------------------------------------------------------------------------- *
 *                                   OpenMM                                   *
 * -------------------------------------------------------------------------- *
 * This is part of the OpenMM molecular simulation toolkit originating from   *
 * Simbios, the NIH National Center for Physics-Based Simulation of           *
 * Biological Structures at Stanford, funded under the NIH Roadmap for        *
 * Medical Research, grant U54 GM072970. See https://simtk.org.               *
 *                                                                            *
 * Portions copyright (c) 2008-2013 Stanford University and the Authors.      *
 * Authors: Peter Eastman                                                     *
 * Contributors:                                                              *
 *                                                                            *
 * Permission is hereby granted, free of charge, to any person obtaining a    *
 * copy of this software and associated documentation files (the "Software"), *
 * to deal in the Software without restriction, including without limitation  *
 * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
 * and/or sell copies of the Software, and to permit persons to whom the      *
 * Software is furnished to do so, subject to the following conditions:       *
 *                                                                            *
 * The above copyright notice and this permission notice shall be included in *
 * all copies or substantial portions of the Software.                        *
 *                                                                            *
 * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
 * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
 * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
 * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
 * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
 * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
 * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
 * -------------------------------------------------------------------------- */

#include "Integrator.h"
#include "State.h"
#include "System.h"
#include <iosfwd>
#include <map>
#include <string>
#include <vector>
#include "internal/windowsExport.h"
#include "internal/OSRngSeed.h"

namespace OpenMM {

class ContextImpl;
class Vec3;
class Platform;

class OPENMM_EXPORT Context {
public:
    Context(const System& system, Integrator& integrator);
    Context(const System& system, Integrator& integrator, Platform& platform);
    Context(const System& system, Integrator& integrator, Platform& platform, const std::map<std::string, std::string>& properties);
    ~Context();
    const System& getSystem() const;
    const Integrator& getIntegrator() const;
    Integrator& getIntegrator();
    const Platform& getPlatform() const;
    Platform& getPlatform();
    State getState(int types, bool enforcePeriodicBox=false, int groups=0xFFFFFFFF) const;
    void setState(const State& state);
    void setTime(double time);
    void setPositions(const std::vector<Vec3>& positions);
    void setVelocities(const std::vector<Vec3>& velocities);
    void setVelocitiesToTemperature(double temperature, int randomSeed=osrngseed());
    double getParameter(const std::string& name) const;
    void setParameter(const std::string& name, double value);
    void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c);
    void applyConstraints(double tol);
    void applyVelocityConstraints(double tol);
    void computeVirtualSites();
    void reinitialize();
    void createCheckpoint(std::ostream& stream);
    void loadCheckpoint(std::istream& stream);
    const std::vector<std::vector<int> >& getMolecules() const;
private:
    friend class Force;
    friend class Platform;
    ContextImpl& getImpl();
    ContextImpl* impl;
    std::map<std::string, std::string> properties;
};

} // namespace OpenMM

#endif /*OPENMM_CONTEXT_H_*/