/* -------------------------------------------------------------------------- *
* 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) 2008-2012 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 "CudaKernelFactory.h"
#include "CudaKernels.h"
#include "CudaParallelKernels.h"
#include "CudaPlatform.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/OpenMMException.h"
using namespace OpenMM;
KernelImpl* CudaKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const {
CudaPlatform::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 CudaParallelCalcForcesAndEnergyKernel(name, platform, data);
if (name == CalcHarmonicBondForceKernel::Name())
return new CudaParallelCalcHarmonicBondForceKernel(name, platform, data, context.getSystem());
if (name == CalcCustomBondForceKernel::Name())
return new CudaParallelCalcCustomBondForceKernel(name, platform, data, context.getSystem());
if (name == CalcHarmonicAngleForceKernel::Name())
return new CudaParallelCalcHarmonicAngleForceKernel(name, platform, data, context.getSystem());
if (name == CalcCustomAngleForceKernel::Name())
return new CudaParallelCalcCustomAngleForceKernel(name, platform, data, context.getSystem());
if (name == CalcPeriodicTorsionForceKernel::Name())
return new CudaParallelCalcPeriodicTorsionForceKernel(name, platform, data, context.getSystem());
if (name == CalcRBTorsionForceKernel::Name())
return new CudaParallelCalcRBTorsionForceKernel(name, platform, data, context.getSystem());
if (name == CalcCMAPTorsionForceKernel::Name())
return new CudaParallelCalcCMAPTorsionForceKernel(name, platform, data, context.getSystem());
if (name == CalcCustomTorsionForceKernel::Name())
return new CudaParallelCalcCustomTorsionForceKernel(name, platform, data, context.getSystem());
if (name == CalcNonbondedForceKernel::Name())
return new CudaParallelCalcNonbondedForceKernel(name, platform, data, context.getSystem());
if (name == CalcCustomNonbondedForceKernel::Name())
return new CudaParallelCalcCustomNonbondedForceKernel(name, platform, data, context.getSystem());
if (name == CalcCustomExternalForceKernel::Name())
return new CudaParallelCalcCustomExternalForceKernel(name, platform, data, context.getSystem());
if (name == CalcCustomHbondForceKernel::Name())
return new CudaParallelCalcCustomHbondForceKernel(name, platform, data, context.getSystem());
if (name == CalcCustomCompoundBondForceKernel::Name())
return new CudaParallelCalcCustomCompoundBondForceKernel(name, platform, data, context.getSystem());
}
CudaContext& cu = *data.contexts[0];
if (name == CalcForcesAndEnergyKernel::Name())
return new CudaCalcForcesAndEnergyKernel(name, platform, cu);
if (name == UpdateStateDataKernel::Name())
return new CudaUpdateStateDataKernel(name, platform, cu);
if (name == ApplyConstraintsKernel::Name())
return new CudaApplyConstraintsKernel(name, platform, cu);
if (name == VirtualSitesKernel::Name())
return new CudaVirtualSitesKernel(name, platform, cu);
if (name == CalcHarmonicBondForceKernel::Name())
return new CudaCalcHarmonicBondForceKernel(name, platform, cu, context.getSystem());
if (name == CalcCustomBondForceKernel::Name())
return new CudaCalcCustomBondForceKernel(name, platform, cu, context.getSystem());
if (name == CalcHarmonicAngleForceKernel::Name())
return new CudaCalcHarmonicAngleForceKernel(name, platform, cu, context.getSystem());
if (name == CalcCustomAngleForceKernel::Name())
return new CudaCalcCustomAngleForceKernel(name, platform, cu, context.getSystem());
if (name == CalcPeriodicTorsionForceKernel::Name())
return new CudaCalcPeriodicTorsionForceKernel(name, platform, cu, context.getSystem());
if (name == CalcRBTorsionForceKernel::Name())
return new CudaCalcRBTorsionForceKernel(name, platform, cu, context.getSystem());
if (name == CalcCMAPTorsionForceKernel::Name())
return new CudaCalcCMAPTorsionForceKernel(name, platform, cu, context.getSystem());
if (name == CalcCustomTorsionForceKernel::Name())
return new CudaCalcCustomTorsionForceKernel(name, platform, cu, context.getSystem());
if (name == CalcNonbondedForceKernel::Name())
return new CudaCalcNonbondedForceKernel(name, platform, cu, context.getSystem());
if (name == CalcCustomNonbondedForceKernel::Name())
return new CudaCalcCustomNonbondedForceKernel(name, platform, cu, context.getSystem());
if (name == CalcGBSAOBCForceKernel::Name())
return new CudaCalcGBSAOBCForceKernel(name, platform, cu);
if (name == CalcCustomGBForceKernel::Name())
return new CudaCalcCustomGBForceKernel(name, platform, cu, context.getSystem());
if (name == CalcCustomExternalForceKernel::Name())
return new CudaCalcCustomExternalForceKernel(name, platform, cu, context.getSystem());
if (name == CalcCustomHbondForceKernel::Name())
return new CudaCalcCustomHbondForceKernel(name, platform, cu, context.getSystem());
if (name == CalcCustomCompoundBondForceKernel::Name())
return new CudaCalcCustomCompoundBondForceKernel(name, platform, cu, context.getSystem());
if (name == CalcCustomManyParticleForceKernel::Name())
return new CudaCalcCustomManyParticleForceKernel(name, platform, cu, context.getSystem());
if (name == IntegrateVerletStepKernel::Name())
return new CudaIntegrateVerletStepKernel(name, platform, cu);
if (name == IntegrateLangevinStepKernel::Name())
return new CudaIntegrateLangevinStepKernel(name, platform, cu);
if (name == IntegrateBrownianStepKernel::Name())
return new CudaIntegrateBrownianStepKernel(name, platform, cu);
if (name == IntegrateVariableVerletStepKernel::Name())
return new CudaIntegrateVariableVerletStepKernel(name, platform, cu);
if (name == IntegrateVariableLangevinStepKernel::Name())
return new CudaIntegrateVariableLangevinStepKernel(name, platform, cu);
if (name == IntegrateCustomStepKernel::Name())
return new CudaIntegrateCustomStepKernel(name, platform, cu);
if (name == ApplyAndersenThermostatKernel::Name())
return new CudaApplyAndersenThermostatKernel(name, platform, cu);
if (name == ApplyMonteCarloBarostatKernel::Name())
return new CudaApplyMonteCarloBarostatKernel(name, platform, cu);
if (name == RemoveCMMotionKernel::Name())
return new CudaRemoveCMMotionKernel(name, platform, cu);
throw OpenMMException((std::string("Tried to create kernel with illegal kernel name '")+name+"'").c_str());
}