GBVIForce.h

#ifndef OPENMM_GBVIFORCEFIELD_H_
#define OPENMM_GBVIFORCEFIELD_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) 2008-2009 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 "Force.h"
#include <vector>
#include "internal/windowsExport.h"

namespace OpenMM {

class OPENMM_EXPORT GBVIForce : public Force {
public:
    enum NonbondedMethod {
        NoCutoff = 0,
        CutoffNonPeriodic = 1,
        CutoffPeriodic = 2,
    };  

    enum BornRadiusScalingMethod {
        NoScaling          = 0,
        QuinticSpline       = 1
    };  

    /*
     * Create a GBVIForce.
     */
    GBVIForce();
    int getNumParticles() const {
        return particles.size();
    }
    int addParticle(double charge, double radius, double gamma);
    void getParticleParameters(int index, double& charge, double& radius, double& gamma) const;
    void setParticleParameters(int index, double charge, double radius, double gamma);
    int addBond(int particle1, int particle2, double distance);

    void getBondParameters(int index, int& particle1, int& particle2, double& distance) const;
    void setBondParameters( int index, int particle1, int particle2, double bondLength);
    int getNumBonds() const;

    double getSolventDielectric() const {
        return solventDielectric;
    }
    void setSolventDielectric(double dielectric) {
        solventDielectric = dielectric;
    }
    double getSoluteDielectric() const {
        return soluteDielectric;
    }
    void setSoluteDielectric(double dielectric) {
        soluteDielectric = dielectric;
    }
    NonbondedMethod getNonbondedMethod() const;
    void setNonbondedMethod(NonbondedMethod method);
    double getCutoffDistance() const;
    void setCutoffDistance(double distance);
    BornRadiusScalingMethod getBornRadiusScalingMethod() const;
    void setBornRadiusScalingMethod( BornRadiusScalingMethod method);
    double getQuinticLowerLimitFactor() const;
    void setQuinticLowerLimitFactor(double quinticLowerLimitFactor );
    double getQuinticUpperBornRadiusLimit() const;
    void setQuinticUpperBornRadiusLimit(double quinticUpperBornRadiusLimit);
    bool usesPeriodicBoundaryConditions() const {
        return nonbondedMethod == GBVIForce::CutoffPeriodic;
    }
protected:
    ForceImpl* createImpl() const;
private:
    class ParticleInfo;
    NonbondedMethod nonbondedMethod;
    double cutoffDistance, solventDielectric, soluteDielectric;

    BornRadiusScalingMethod scalingMethod;
    double quinticLowerLimitFactor, quinticUpperBornRadiusLimit;

    class BondInfo;
    std::vector<ParticleInfo> particles;
    std::vector<BondInfo> bonds;
};

class GBVIForce::ParticleInfo {
public:
    double charge, radius, gamma;
    ParticleInfo() {
        charge = radius = gamma = 0.0;
    }
    ParticleInfo(double charge, double radius, double gamma) :
        charge(charge), radius(radius), gamma(gamma) {
    }
};

class GBVIForce::BondInfo {
public:
    int particle1, particle2;
    double bondLength;
    BondInfo() {
        bondLength     = 0.0;
        particle1      = -1;
        particle2      = -1;
    }
    BondInfo(int atomIndex1, int atomIndex2, double bondLength) :
             particle1(atomIndex1), particle2(atomIndex2), bondLength(bondLength) {
    }
};

} // namespace OpenMM

#endif /*OPENMM_GBVIFORCEFIELD_H_*/