/* -------------------------------------------------------------------------- *
 *                                   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.                        *
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 * 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,    *
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 * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
 * -------------------------------------------------------------------------- */

#include "openmm/Force.h"
#include "openmm/OpenMMException.h"
#include "openmm/GBSAOBCForce.h"
#include "openmm/internal/GBSAOBCForceImpl.h"

using namespace OpenMM;

GBSAOBCForce::GBSAOBCForce() : solventDielectric(78.3), soluteDielectric(1.0) {
}

void GBSAOBCForce::addParticle(double charge, double radius, double scalingFactor) {
    particles.push_back(ParticleInfo(charge, radius, scalingFactor));
}

void GBSAOBCForce::getParticleParameters(int index, double& charge, double& radius, double& scalingFactor) const {
    charge = particles[index].charge;
    radius = particles[index].radius;
    scalingFactor = particles[index].scalingFactor;
}

void GBSAOBCForce::setParticleParameters(int index, double charge, double radius, double scalingFactor) {
    particles[index].charge = charge;
    particles[index].radius = radius;
    particles[index].scalingFactor = scalingFactor;
}

ForceImpl* GBSAOBCForce::createImpl() {
    return new GBSAOBCForceImpl(*this);
}
