/* -------------------------------------------------------------------------- * * 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 "openmm/internal/ContextImpl.h" #include "openmm/internal/HarmonicAngleForceImpl.h" #include "openmm/kernels.h" using namespace OpenMM; using std::pair; using std::vector; using std::set; HarmonicAngleForceImpl::HarmonicAngleForceImpl(HarmonicAngleForce& owner) : owner(owner) { } HarmonicAngleForceImpl::~HarmonicAngleForceImpl() { } void HarmonicAngleForceImpl::initialize(ContextImpl& context) { kernel = context.getPlatform().createKernel(CalcHarmonicAngleForceKernel::Name(), context); dynamic_cast(kernel.getImpl()).initialize(context.getSystem(), owner); } void HarmonicAngleForceImpl::calcForces(ContextImpl& context, Stream& forces) { dynamic_cast(kernel.getImpl()).executeForces(context); } double HarmonicAngleForceImpl::calcEnergy(ContextImpl& context) { return dynamic_cast(kernel.getImpl()).executeEnergy(context); } std::vector HarmonicAngleForceImpl::getKernelNames() { std::vector names; names.push_back(CalcHarmonicAngleForceKernel::Name()); return names; }