AmoebaGeneralizedKirkwoodForce.h

#ifndef AMOEBA_OPENMM_GK_FORCE_FIELD_H_
#define AMOEBA_OPENMM_GK_FORCE_FIELD_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) 2008-2012 Stanford University and the Authors.      *
 * Authors: Mark Friedrichs, 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/Force.h"
#include "internal/windowsExportAmoeba.h"
#include <vector>

namespace OpenMM {

class OPENMM_EXPORT_AMOEBA AmoebaGeneralizedKirkwoodForce : public Force {

public:

    /*
     * Create an AmoebaGeneralizedKirkwoodForce.
     */
    AmoebaGeneralizedKirkwoodForce();

    int getNumParticles() const {
        return particles.size();
    }

    int addParticle(double charge, double radius, double scalingFactor);

    void getParticleParameters(int index, double& charge, double& radius, double& scalingFactor) const;

    void setParticleParameters(int index, double charge, double radius, double scalingFactor);

    double getSolventDielectric() const {
        return solventDielectric;
    }

    void setSolventDielectric(double dielectric) {
        solventDielectric = dielectric;
    }

    double getSoluteDielectric() const {
        return soluteDielectric;
    }

    void setSoluteDielectric(double dielectric) {
        soluteDielectric = dielectric;
    }

    int getIncludeCavityTerm() const;

    void setIncludeCavityTerm(int includeCavityTerm);

    double getProbeRadius() const;

    void setProbeRadius(double probeRadius);

    double getSurfaceAreaFactor() const;

    void setSurfaceAreaFactor(double surfaceAreaFactor);
    void updateParametersInContext(Context& context);
    bool usesPeriodicBoundaryConditions() const {
        return false;
    }
protected:
    ForceImpl* createImpl() const;
private:
    class ParticleInfo;
    int includeCavityTerm;
    double solventDielectric, soluteDielectric, dielectricOffset,
           probeRadius, surfaceAreaFactor;
    std::vector<ParticleInfo> particles;
};

class AmoebaGeneralizedKirkwoodForce::ParticleInfo {
public:
    double charge, radius, scalingFactor;
    ParticleInfo() {
        charge = radius = scalingFactor = 0.0;
    }
    ParticleInfo(double charge, double radius, double scalingFactor) :
        charge(charge), radius(radius), scalingFactor(scalingFactor) {
    }
};

} // namespace OpenMM

#endif /*AMOEBA_OPENMM_GK_FORCE_FIELD_H_*/