PeriodicTorsionForceImpl.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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 * Software is furnished to do so, subject to the following conditions:       *
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 * The above copyright notice and this permission notice shall be included in *
 * all copies or substantial portions of the Software.                        *
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#include "openmm/internal/ContextImpl.h"
#include "openmm/internal/PeriodicTorsionForceImpl.h"
#include "openmm/kernels.h"

using namespace OpenMM;
using std::pair;
using std::vector;
using std::set;

PeriodicTorsionForceImpl::PeriodicTorsionForceImpl(PeriodicTorsionForce& owner) : owner(owner) {
}

PeriodicTorsionForceImpl::~PeriodicTorsionForceImpl() {
}

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

void PeriodicTorsionForceImpl::calcForces(ContextImpl& context, Stream& forces) {
    dynamic_cast<CalcPeriodicTorsionForceKernel&>(kernel.getImpl()).executeForces(context);
}

double PeriodicTorsionForceImpl::calcEnergy(ContextImpl& context) {
    return dynamic_cast<CalcPeriodicTorsionForceKernel&>(kernel.getImpl()).executeEnergy(context);
}

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