/* -------------------------------------------------------------------------- *
* 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) 2008-2019 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/common/CommonKernels.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());
if (name == CalcCustomCompoundBondForceKernel::Name())
return new OpenCLParallelCalcCustomCompoundBondForceKernel(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 CommonCalcHarmonicBondForceKernel(name, platform, cl, context.getSystem());
if (name == CalcCustomBondForceKernel::Name())
return new CommonCalcCustomBondForceKernel(name, platform, cl, context.getSystem());
if (name == CalcHarmonicAngleForceKernel::Name())
return new CommonCalcHarmonicAngleForceKernel(name, platform, cl, context.getSystem());
if (name == CalcCustomAngleForceKernel::Name())
return new CommonCalcCustomAngleForceKernel(name, platform, cl, context.getSystem());
if (name == CalcPeriodicTorsionForceKernel::Name())
return new CommonCalcPeriodicTorsionForceKernel(name, platform, cl, context.getSystem());
if (name == CalcRBTorsionForceKernel::Name())
return new CommonCalcRBTorsionForceKernel(name, platform, cl, context.getSystem());
if (name == CalcCMAPTorsionForceKernel::Name())
return new CommonCalcCMAPTorsionForceKernel(name, platform, cl, context.getSystem());
if (name == CalcCustomTorsionForceKernel::Name())
return new CommonCalcCustomTorsionForceKernel(name, platform, cl, context.getSystem());
if (name == CalcNonbondedForceKernel::Name())
return new OpenCLCalcNonbondedForceKernel(name, platform, cl, context.getSystem());
if (name == CalcCustomNonbondedForceKernel::Name())
return new CommonCalcCustomNonbondedForceKernel(name, platform, cl, context.getSystem());
if (name == CalcGBSAOBCForceKernel::Name())
return new CommonCalcGBSAOBCForceKernel(name, platform, cl);
if (name == CalcCustomGBForceKernel::Name())
return new CommonCalcCustomGBForceKernel(name, platform, cl, context.getSystem());
if (name == CalcCustomExternalForceKernel::Name())
return new CommonCalcCustomExternalForceKernel(name, platform, cl, context.getSystem());
if (name == CalcCustomHbondForceKernel::Name())
return new CommonCalcCustomHbondForceKernel(name, platform, cl, context.getSystem());
if (name == CalcCustomCentroidBondForceKernel::Name())
return new CommonCalcCustomCentroidBondForceKernel(name, platform, cl, context.getSystem());
if (name == CalcCustomCompoundBondForceKernel::Name())
return new CommonCalcCustomCompoundBondForceKernel(name, platform, cl, context.getSystem());
if (name == CalcCustomCVForceKernel::Name())
return new OpenCLCalcCustomCVForceKernel(name, platform, cl);
if (name == CalcRMSDForceKernel::Name())
return new CommonCalcRMSDForceKernel(name, platform, cl);
if (name == CalcCustomManyParticleForceKernel::Name())
return new CommonCalcCustomManyParticleForceKernel(name, platform, cl, context.getSystem());
if (name == CalcGayBerneForceKernel::Name())
return new CommonCalcGayBerneForceKernel(name, platform, cl);
if (name == IntegrateVerletStepKernel::Name())
return new CommonIntegrateVerletStepKernel(name, platform, cl);
if (name == IntegrateLangevinStepKernel::Name())
return new CommonIntegrateLangevinStepKernel(name, platform, cl);
if (name == IntegrateBAOABStepKernel::Name())
return new CommonIntegrateBAOABStepKernel(name, platform, cl);
if (name == IntegrateBrownianStepKernel::Name())
return new CommonIntegrateBrownianStepKernel(name, platform, cl);
if (name == IntegrateVariableVerletStepKernel::Name())
return new CommonIntegrateVariableVerletStepKernel(name, platform, cl);
if (name == IntegrateVariableLangevinStepKernel::Name())
return new CommonIntegrateVariableLangevinStepKernel(name, platform, cl);
if (name == IntegrateCustomStepKernel::Name())
return new CommonIntegrateCustomStepKernel(name, platform, cl);
if (name == ApplyAndersenThermostatKernel::Name())
return new CommonApplyAndersenThermostatKernel(name, platform, cl);
if (name == NoseHooverChainKernel::Name())
return new OpenCLNoseHooverChainKernel(name, platform, cl);
if (name == IntegrateVelocityVerletStepKernel::Name())
return new OpenCLIntegrateVelocityVerletStepKernel(name, platform, cl);
if (name == ApplyMonteCarloBarostatKernel::Name())
return new OpenCLApplyMonteCarloBarostatKernel(name, platform, cl);
if (name == RemoveCMMotionKernel::Name())
return new CommonRemoveCMMotionKernel(name, platform, cl);
throw OpenMMException((std::string("Tried to create kernel with illegal kernel name '")+name+"'").c_str());
}