/* -------------------------------------------------------------------------- *
* 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 "CudaFreeEnergyKernelFactory.h"
#include "CudaFreeEnergyKernels.h"
#include "openmm/freeEnergyKernels.h"
#include "FreeEnergyCudaData.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/OpenMMException.h"
#include "kernels/GpuFreeEnergyCudaKernels.h"
using namespace OpenMM;
extern "C" void registerPlatforms() {
}
extern "C" void registerKernelFactories() {
// (void) fprintf( stderr, "initOpenMMCudaFreeEnergyPlugin called\n");
if ( gpuIsAvailableSoftcore() ){
for( int ii = 0; ii < Platform::getNumPlatforms(); ii++ ){
Platform& platform = Platform::getPlatform(ii);
if( platform.getName().compare( "Cuda" ) == 0 ){
CudaFreeEnergyKernelFactory* factory = new CudaFreeEnergyKernelFactory();
platform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), factory);
platform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), factory);
platform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), factory);
}
}
}
}
extern "C" OPENMMCUDA_EXPORT void registerFreeEnergyCudaKernelFactories( void ) {
int hasCudaPlatform = 0;
for( int ii = 0; ii < Platform::getNumPlatforms() && hasCudaPlatform == 0; ii++ ){
Platform& platform = Platform::getPlatform(ii);
if( platform.getName() == "Cuda" ){
hasCudaPlatform = 1;
}
}
if( hasCudaPlatform == 0 ){
if (gpuIsAvailable() ){
Platform::registerPlatform(new CudaPlatform());
}
}
registerKernelFactories();
}
static std::map contextToFreeEnergyDataMap;
// look up FreeEnergyCudaData for input contextImpl in contextToFreeEnergyDataMap
extern "C" void* getFreeEnergyCudaData( ContextImpl& context ) {
std::map::const_iterator mapIterator = contextToFreeEnergyDataMap.find(&context);
if( mapIterator == contextToFreeEnergyDataMap.end() ){
return NULL;
} else {
return static_cast(mapIterator->second);
}
}
// remove FreeEnergyCudaData from contextToFreeEnergyDataMap
extern "C" void removeFreeEnergyCudaDataFromContextMap( void* inputContext ) {
ContextImpl* context = static_cast(inputContext);
contextToFreeEnergyDataMap.erase( context );
return;
}
KernelImpl* CudaFreeEnergyKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const {
// create FreeEnergyCudaData object if contextToFreeEnergyDataMap does not contain
// key equal to current context
FreeEnergyCudaData* freeEnergyCudaData;
std::map::const_iterator mapIterator = contextToFreeEnergyDataMap.find(&context);
if( mapIterator == contextToFreeEnergyDataMap.end() ){
CudaPlatform::PlatformData& cudaPlatformData = *static_cast(context.getPlatformData());
freeEnergyCudaData = new FreeEnergyCudaData( cudaPlatformData );
contextToFreeEnergyDataMap[&context] = freeEnergyCudaData;
//freeEnergyCudaData->setLog( stderr );
freeEnergyCudaData->setContextImpl( static_cast(&context) );
} else {
freeEnergyCudaData = mapIterator->second;
}
if (name == CalcNonbondedSoftcoreForceKernel::Name())
return new CudaFreeEnergyCalcNonbondedSoftcoreForceKernel(name, platform, *freeEnergyCudaData, context.getSystem());
if (name == CalcGBSAOBCSoftcoreForceKernel::Name())
return new CudaFreeEnergyCalcGBSAOBCSoftcoreForceKernel(name, platform, *freeEnergyCudaData);
if (name == CalcGBVISoftcoreForceKernel::Name())
return new CudaFreeEnergyCalcGBVISoftcoreForceKernel(name, platform, *freeEnergyCudaData);
throw OpenMMException( (std::string("Tried to create kernel with illegal kernel name '") + name + "'").c_str() );
}