/* -------------------------------------------------------------------------- *
* AmoebaOpenMM *
* -------------------------------------------------------------------------- *
* 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: *
* 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 "AmoebaCudaKernelFactory.h"
#include "AmoebaCudaKernels.h"
#include "CudaPlatform.h"
#include "AmoebaCudaData.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/OpenMMException.h"
using namespace OpenMM;
extern "C" void OPENMMCUDA_EXPORT registerKernelFactories() {
//fprintf( stderr,"In registerKernelFactories AmoebaCudaKernelFactory\n" ); fflush( stderr );
for( int ii = 0; ii < Platform::getNumPlatforms(); ii++ ){
Platform& platform = Platform::getPlatform(ii);
if( platform.getName() == "Cuda" ){
AmoebaCudaKernelFactory* factory = new AmoebaCudaKernelFactory();
platform.registerKernelFactory(CalcAmoebaHarmonicBondForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaHarmonicAngleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaHarmonicInPlaneAngleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaTorsionForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaPiTorsionForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaStretchBendForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaOutOfPlaneBendForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaTorsionTorsionForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaMultipoleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaGeneralizedKirkwoodForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaVdwForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaWcaDispersionForceKernel::Name(), factory);
}
}
}
static std::map contextToAmoebaDataMap;
// look up AmoebaCudaData for input contextImpl in contextToAmoebaDataMap
extern "C" void* getAmoebaCudaData( ContextImpl& context ) {
std::map::const_iterator mapIterator = contextToAmoebaDataMap.find(&context);
if( mapIterator == contextToAmoebaDataMap.end() ){
return NULL;
} else {
return static_cast(mapIterator->second);
}
}
// remove AmoebaCudaData from contextToAmoebaDataMap
extern "C" void removeAmoebaCudaDataFromContextMap( void* inputContext ) {
ContextImpl* context = static_cast(inputContext);
contextToAmoebaDataMap.erase( context );
return;
}
KernelImpl* AmoebaCudaKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const {
CudaPlatform::PlatformData& cudaPlatformData = *static_cast(context.getPlatformData());
// create AmoebaCudaData object if contextToAmoebaDataMap does not contain
// key equal to current context
AmoebaCudaData* amoebaCudaData;
std::map::const_iterator mapIterator = contextToAmoebaDataMap.find(&context);
if( mapIterator == contextToAmoebaDataMap.end() ){
amoebaCudaData = new AmoebaCudaData( cudaPlatformData );
contextToAmoebaDataMap[&context] = amoebaCudaData;
amoebaCudaData->setLog( stderr );
amoebaCudaData->setContextImpl( static_cast(&context) );
} else {
amoebaCudaData = mapIterator->second;
}
if (name == CalcAmoebaHarmonicBondForceKernel::Name())
return new CudaCalcAmoebaHarmonicBondForceKernel(name, platform, *amoebaCudaData, context.getSystem());
if (name == CalcAmoebaHarmonicAngleForceKernel::Name())
return new CudaCalcAmoebaHarmonicAngleForceKernel(name, platform, *amoebaCudaData, context.getSystem());
if (name == CalcAmoebaHarmonicInPlaneAngleForceKernel::Name())
return new CudaCalcAmoebaHarmonicInPlaneAngleForceKernel(name, platform, *amoebaCudaData, context.getSystem());
if (name == CalcAmoebaTorsionForceKernel::Name())
return new CudaCalcAmoebaTorsionForceKernel(name, platform, *amoebaCudaData, context.getSystem());
if (name == CalcAmoebaPiTorsionForceKernel::Name())
return new CudaCalcAmoebaPiTorsionForceKernel(name, platform, *amoebaCudaData, context.getSystem());
if (name == CalcAmoebaStretchBendForceKernel::Name())
return new CudaCalcAmoebaStretchBendForceKernel(name, platform, *amoebaCudaData, context.getSystem());
if (name == CalcAmoebaOutOfPlaneBendForceKernel::Name())
return new CudaCalcAmoebaOutOfPlaneBendForceKernel(name, platform, *amoebaCudaData, context.getSystem());
if (name == CalcAmoebaTorsionTorsionForceKernel::Name())
return new CudaCalcAmoebaTorsionTorsionForceKernel(name, platform, *amoebaCudaData, context.getSystem());
if (name == CalcAmoebaMultipoleForceKernel::Name())
return new CudaCalcAmoebaMultipoleForceKernel(name, platform, *amoebaCudaData, context.getSystem());
if (name == CalcAmoebaGeneralizedKirkwoodForceKernel::Name())
return new CudaCalcAmoebaGeneralizedKirkwoodForceKernel(name, platform, *amoebaCudaData, context.getSystem());
if (name == CalcAmoebaVdwForceKernel::Name())
return new CudaCalcAmoebaVdwForceKernel(name, platform, *amoebaCudaData, context.getSystem());
if (name == CalcAmoebaWcaDispersionForceKernel::Name())
return new CudaCalcAmoebaWcaDispersionForceKernel(name, platform, *amoebaCudaData, context.getSystem());
throw OpenMMException((std::string("Tried to create kernel with illegal kernel name '")+name+"'").c_str());
}