/* -------------------------------------------------------------------------- * * 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() ); }