/* -------------------------------------------------------------------------- * * OpenMMDrude * * -------------------------------------------------------------------------- * * 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) 2011-2013 Stanford University and the Authors. * * Authors: Peter Eastman * * Contributors: * * * * This program is free software: you can redistribute it and/or modify * * it under the terms of the GNU Lesser General Public License as published * * by the Free Software Foundation, either version 3 of the License, or * * (at your option) any later version. * * * * This program is distributed in the hope that it will be useful, * * but WITHOUT ANY WARRANTY; without even the implied warranty of * * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * * GNU Lesser General Public License for more details. * * * * You should have received a copy of the GNU Lesser General Public License * * along with this program. If not, see . * * -------------------------------------------------------------------------- */ #include "ReferenceDrudeKernelFactory.h" #include "ReferenceDrudeKernels.h" #include "ReferencePlatform.h" #include "openmm/internal/ContextImpl.h" #include "openmm/OpenMMException.h" using namespace OpenMM; extern "C" OPENMM_EXPORT void registerPlatforms() { } extern "C" OPENMM_EXPORT void registerKernelFactories() { for (int i = 0; i < Platform::getNumPlatforms(); i++) { Platform& platform = Platform::getPlatform(i); if (dynamic_cast(&platform) != NULL) { ReferenceDrudeKernelFactory* factory = new ReferenceDrudeKernelFactory(); platform.registerKernelFactory(CalcDrudeForceKernel::Name(), factory); platform.registerKernelFactory(IntegrateDrudeLangevinStepKernel::Name(), factory); platform.registerKernelFactory(IntegrateDrudeSCFStepKernel::Name(), factory); } } } extern "C" OPENMM_EXPORT void registerDrudeReferenceKernelFactories() { registerKernelFactories(); } KernelImpl* ReferenceDrudeKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const { ReferencePlatform::PlatformData& data = *static_cast(context.getPlatformData()); if (name == CalcDrudeForceKernel::Name()) return new ReferenceCalcDrudeForceKernel(name, platform); if (name == IntegrateDrudeLangevinStepKernel::Name()) return new ReferenceIntegrateDrudeLangevinStepKernel(name, platform, data); if (name == IntegrateDrudeSCFStepKernel::Name()) return new ReferenceIntegrateDrudeSCFStepKernel(name, platform, data); throw OpenMMException((std::string("Tried to create kernel with illegal kernel name '")+name+"'").c_str()); }