/* -------------------------------------------------------------------------- * * 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: * * * * 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 "OpenCLKernelFactory.h" #include "OpenCLParallelKernels.h" #include "openmm/internal/ContextImpl.h" #include "openmm/OpenMMException.h" using namespace OpenMM; KernelImpl* OpenCLKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const { OpenCLPlatform::PlatformData& data = *static_cast(context.getPlatformData()); if (data.contexts.size() > 1) { // We are running in parallel on multiple devices, so we may want to create a parallel kernel. if (name == CalcForcesAndEnergyKernel::Name()) return new OpenCLParallelCalcForcesAndEnergyKernel(name, platform, data); if (name == CalcHarmonicBondForceKernel::Name()) return new OpenCLParallelCalcHarmonicBondForceKernel(name, platform, data, context.getSystem()); if (name == CalcCustomBondForceKernel::Name()) return new OpenCLParallelCalcCustomBondForceKernel(name, platform, data, context.getSystem()); if (name == CalcHarmonicAngleForceKernel::Name()) return new OpenCLParallelCalcHarmonicAngleForceKernel(name, platform, data, context.getSystem()); if (name == CalcCustomAngleForceKernel::Name()) return new OpenCLParallelCalcCustomAngleForceKernel(name, platform, data, context.getSystem()); if (name == CalcPeriodicTorsionForceKernel::Name()) return new OpenCLParallelCalcPeriodicTorsionForceKernel(name, platform, data, context.getSystem()); if (name == CalcRBTorsionForceKernel::Name()) return new OpenCLParallelCalcRBTorsionForceKernel(name, platform, data, context.getSystem()); if (name == CalcCMAPTorsionForceKernel::Name()) return new OpenCLParallelCalcCMAPTorsionForceKernel(name, platform, data, context.getSystem()); if (name == CalcCustomTorsionForceKernel::Name()) return new OpenCLParallelCalcCustomTorsionForceKernel(name, platform, data, context.getSystem()); if (name == CalcNonbondedForceKernel::Name()) return new OpenCLParallelCalcNonbondedForceKernel(name, platform, data, context.getSystem()); if (name == CalcCustomNonbondedForceKernel::Name()) return new OpenCLParallelCalcCustomNonbondedForceKernel(name, platform, data, context.getSystem()); if (name == CalcCustomExternalForceKernel::Name()) return new OpenCLParallelCalcCustomExternalForceKernel(name, platform, data, context.getSystem()); if (name == CalcCustomHbondForceKernel::Name()) return new OpenCLParallelCalcCustomHbondForceKernel(name, platform, data, context.getSystem()); } OpenCLContext& cl = *data.contexts[0]; if (name == CalcForcesAndEnergyKernel::Name()) return new OpenCLCalcForcesAndEnergyKernel(name, platform, cl); if (name == UpdateStateDataKernel::Name()) return new OpenCLUpdateStateDataKernel(name, platform, cl); if (name == ApplyConstraintsKernel::Name()) return new OpenCLApplyConstraintsKernel(name, platform, cl); if (name == VirtualSitesKernel::Name()) return new OpenCLVirtualSitesKernel(name, platform, cl); if (name == CalcHarmonicBondForceKernel::Name()) return new OpenCLCalcHarmonicBondForceKernel(name, platform, cl, context.getSystem()); if (name == CalcCustomBondForceKernel::Name()) return new OpenCLCalcCustomBondForceKernel(name, platform, cl, context.getSystem()); if (name == CalcHarmonicAngleForceKernel::Name()) return new OpenCLCalcHarmonicAngleForceKernel(name, platform, cl, context.getSystem()); if (name == CalcCustomAngleForceKernel::Name()) return new OpenCLCalcCustomAngleForceKernel(name, platform, cl, context.getSystem()); if (name == CalcPeriodicTorsionForceKernel::Name()) return new OpenCLCalcPeriodicTorsionForceKernel(name, platform, cl, context.getSystem()); if (name == CalcRBTorsionForceKernel::Name()) return new OpenCLCalcRBTorsionForceKernel(name, platform, cl, context.getSystem()); if (name == CalcCMAPTorsionForceKernel::Name()) return new OpenCLCalcCMAPTorsionForceKernel(name, platform, cl, context.getSystem()); if (name == CalcCustomTorsionForceKernel::Name()) return new OpenCLCalcCustomTorsionForceKernel(name, platform, cl, context.getSystem()); if (name == CalcNonbondedForceKernel::Name()) return new OpenCLCalcNonbondedForceKernel(name, platform, cl, context.getSystem()); if (name == CalcCustomNonbondedForceKernel::Name()) return new OpenCLCalcCustomNonbondedForceKernel(name, platform, cl, context.getSystem()); if (name == CalcGBSAOBCForceKernel::Name()) return new OpenCLCalcGBSAOBCForceKernel(name, platform, cl); if (name == CalcCustomGBForceKernel::Name()) return new OpenCLCalcCustomGBForceKernel(name, platform, cl, context.getSystem()); if (name == CalcCustomExternalForceKernel::Name()) return new OpenCLCalcCustomExternalForceKernel(name, platform, cl, context.getSystem()); if (name == CalcCustomHbondForceKernel::Name()) return new OpenCLCalcCustomHbondForceKernel(name, platform, cl, context.getSystem()); if (name == IntegrateVerletStepKernel::Name()) return new OpenCLIntegrateVerletStepKernel(name, platform, cl); if (name == IntegrateLangevinStepKernel::Name()) return new OpenCLIntegrateLangevinStepKernel(name, platform, cl); if (name == IntegrateBrownianStepKernel::Name()) return new OpenCLIntegrateBrownianStepKernel(name, platform, cl); if (name == IntegrateVariableVerletStepKernel::Name()) return new OpenCLIntegrateVariableVerletStepKernel(name, platform, cl); if (name == IntegrateVariableLangevinStepKernel::Name()) return new OpenCLIntegrateVariableLangevinStepKernel(name, platform, cl); if (name == IntegrateCustomStepKernel::Name()) return new OpenCLIntegrateCustomStepKernel(name, platform, cl); if (name == ApplyAndersenThermostatKernel::Name()) return new OpenCLApplyAndersenThermostatKernel(name, platform, cl); if (name == ApplyMonteCarloBarostatKernel::Name()) return new OpenCLApplyMonteCarloBarostatKernel(name, platform, cl); if (name == CalcKineticEnergyKernel::Name()) return new OpenCLCalcKineticEnergyKernel(name, platform, cl); if (name == RemoveCMMotionKernel::Name()) return new OpenCLRemoveCMMotionKernel(name, platform, cl); throw OpenMMException((std::string("Tried to create kernel with illegal kernel name '")+name+"'").c_str()); }