AmoebaGeneralizedKirkwoodForceImpl.cpp

/* -------------------------------------------------------------------------- *
 *                                   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:                                                              *
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#include "openmm/internal/AmoebaGeneralizedKirkwoodForceImpl.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/amoebaKernels.h"

using namespace OpenMM;
using std::vector;

AmoebaGeneralizedKirkwoodForceImpl::AmoebaGeneralizedKirkwoodForceImpl(AmoebaGeneralizedKirkwoodForce& owner) : owner(owner) {
}

void AmoebaGeneralizedKirkwoodForceImpl::initialize(ContextImpl& context) {

    System& system = context.getSystem();
    if (owner.getNumParticles() != system.getNumParticles())
        throw OpenMMException("AmoebaGeneralizedKirkwoodForce must have exactly as many particles as the System it belongs to.");


    kernel = context.getPlatform().createKernel(CalcAmoebaGeneralizedKirkwoodForceKernel::Name(), context);
    if (owner.getNumParticles() != context.getSystem().getNumParticles())
        throw OpenMMException("AmoebaGeneralizedKirkwoodForce must have exactly as many particles as the System it belongs to.");
    dynamic_cast<CalcAmoebaGeneralizedKirkwoodForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}

double AmoebaGeneralizedKirkwoodForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) {
    if ((groups&(1<<owner.getForceGroup())) != 0)
        return dynamic_cast<CalcAmoebaGeneralizedKirkwoodForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
    return 0.0;
}

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