/* -------------------------------------------------------------------------- *
 *                                   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 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 "internal/GBSAOBCForceFieldImpl.h"
#include "internal/OpenMMContextImpl.h"
#include "kernels.h"
#include <vector>

using namespace OpenMM;
using std::vector;

GBSAOBCForceFieldImpl::GBSAOBCForceFieldImpl(GBSAOBCForceField& owner, OpenMMContextImpl& context) : owner(owner), hasInitialized(false) {
}

void GBSAOBCForceFieldImpl::initialize(OpenMMContextImpl& context) {
    hasInitialized = true;
    kernel = context.getPlatform().createKernel(CalcGBSAOBCForceFieldKernel::Name());
    vector<vector<double> > atomParameters(owner.getNumAtoms());
    for (int i = 0; i < owner.getNumAtoms(); ++i) {
        double charge, radius, scalingFactor;
        owner.getAtomParameters(i, charge, radius, scalingFactor);
        atomParameters[i].push_back(charge);
        atomParameters[i].push_back(radius);
        atomParameters[i].push_back(scalingFactor);
    }
    dynamic_cast<CalcGBSAOBCForceFieldKernel&>(kernel.getImpl()).initialize(atomParameters, owner.getSolventDielectric(), owner.getSoluteDielectric());
}

void GBSAOBCForceFieldImpl::calcForces(OpenMMContextImpl& context, Stream& forces) {
    if (!hasInitialized)
        initialize(context);
    dynamic_cast<CalcGBSAOBCForceFieldKernel&>(kernel.getImpl()).executeForces(context.getPositions(), forces);
}

double GBSAOBCForceFieldImpl::calcEnergy(OpenMMContextImpl& context) {
    if (!hasInitialized)
        initialize(context);
    return dynamic_cast<CalcGBSAOBCForceFieldKernel&>(kernel.getImpl()).executeEnergy(context.getPositions());
}

std::vector<std::string> GBSAOBCForceFieldImpl::getKernelNames() {
    std::vector<std::string> names;
    names.push_back(CalcGBSAOBCForceFieldKernel::Name());
    return names;
}