AmoebaUreyBradleyForceImpl.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.               *
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#include "openmm/internal/ContextImpl.h"
#include "openmm/internal/AmoebaUreyBradleyForceImpl.h"
#include "openmm/amoebaKernels.h"
#include "openmm/Platform.h"

using namespace OpenMM;

using std::pair;
using std::vector;
using std::set;

AmoebaUreyBradleyForceImpl::AmoebaUreyBradleyForceImpl(AmoebaUreyBradleyForce& owner) : owner(owner) {
}

AmoebaUreyBradleyForceImpl::~AmoebaUreyBradleyForceImpl() {
}

void AmoebaUreyBradleyForceImpl::initialize(ContextImpl& context) {
    kernel = context.getPlatform().createKernel(CalcAmoebaUreyBradleyForceKernel::Name(), context);
    dynamic_cast<CalcAmoebaUreyBradleyForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}

double AmoebaUreyBradleyForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
    return dynamic_cast<CalcAmoebaUreyBradleyForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
}

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