ContextImpl.h

#ifndef OPENMM_CONTEXTIMPL_H_
#define OPENMM_CONTEXTIMPL_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 "openmm/Kernel.h"
#include "openmm/Platform.h"
#include "openmm/Vec3.h"
#include <iosfwd>
#include <map>
#include <vector>

namespace OpenMM {

class ForceImpl;
class Integrator;
class Context;
class System;

class OPENMM_EXPORT ContextImpl {
public:
    ContextImpl(Context& owner, const System& system, Integrator& integrator, Platform* platform, const std::map<std::string, std::string>& properties);
    ~ContextImpl();
    Context& getOwner() {
        return owner;
    }
    const System& getSystem() const {
        return system;
    }
    Integrator& getIntegrator() {
        return integrator;
    }
    Platform& getPlatform() {
        return *platform;
    }
    double getTime() const;
    void setTime(double t);
    void getPositions(std::vector<Vec3>& positions);
    void setPositions(const std::vector<Vec3>& positions);
    void getVelocities(std::vector<Vec3>& velocities);
    void setVelocities(const std::vector<Vec3>& velocities);
    void getForces(std::vector<Vec3>& forces);
    const std::map<std::string, double>& getParameters() const;
    double getParameter(std::string name);
    void setParameter(std::string name, double value);
    void getPeriodicBoxVectors(Vec3& a, Vec3& b, Vec3& c);
    void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c);
    void applyConstraints(double tol);
    void applyVelocityConstraints(double tol);
    void computeVirtualSites();
    double calcForcesAndEnergy(bool includeForces, bool includeEnergy, int groups=0xFFFFFFFF);
    int getLastForceGroups() const;
    double calcKineticEnergy();
    void updateContextState();
    const std::vector<ForceImpl*>& getForceImpls() const;
    std::vector<ForceImpl*>& getForceImpls();
    void* getPlatformData();
    const void* getPlatformData() const;
    void setPlatformData(void* data);
    const std::vector<std::vector<int> >& getMolecules() const;
    void createCheckpoint(std::ostream& stream);
    void loadCheckpoint(std::istream& stream);
    void integratorDeleted() {
        integratorIsDeleted = true;
    }
    static std::vector<std::vector<int> > findMolecules(int numParticles, std::vector<std::vector<int> >& particleBonds);
private:
    friend class Context;
    Context& owner;
    const System& system;
    Integrator& integrator;
    std::vector<ForceImpl*> forceImpls;
    std::map<std::string, double> parameters;
    mutable std::vector<std::vector<int> > molecules;
    bool hasInitializedForces, hasSetPositions, integratorIsDeleted;
    int lastForceGroups;
    Platform* platform;
    Kernel initializeForcesKernel, updateStateDataKernel, applyConstraintsKernel, virtualSitesKernel;
    void* platformData;
};

} // namespace OpenMM

#endif /*OPENMM_CONTEXTIMPL_H_*/