/* -------------------------------------------------------------------------- * * 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 "AmoebaReferenceKernelFactory.h" #include "AmoebaReferenceKernels.h" #include "ReferencePlatform.h" #include "windowsExportAmoebaReference.h" #include "openmm/internal/ContextImpl.h" #include "openmm/OpenMMException.h" using namespace OpenMM; extern "C" void OPENMM_AMOEBA_REFERENCE_EXPORT registerKernelFactories() { fprintf( stderr,"In registerKernelFactories AmoebaReferenceKernelFactory\n" ); fflush( stderr ); for( int ii = 0; ii < Platform::getNumPlatforms(); ii++ ){ Platform& platform = Platform::getPlatform(ii); if( platform.getName() == "Reference" ){ AmoebaReferenceKernelFactory* factory = new AmoebaReferenceKernelFactory(); 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); */ } } } KernelImpl* AmoebaReferenceKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const { ReferencePlatform::PlatformData& referencePlatformData = *static_cast(context.getPlatformData()); // create AmoebaReferenceData object if contextToAmoebaDataMap does not contain // key equal to current context if (name == CalcAmoebaHarmonicBondForceKernel::Name()) return new ReferenceCalcAmoebaHarmonicBondForceKernel(name, platform, context.getSystem()); if (name == CalcAmoebaHarmonicAngleForceKernel::Name()) return new ReferenceCalcAmoebaHarmonicAngleForceKernel(name, platform, context.getSystem()); if (name == CalcAmoebaHarmonicInPlaneAngleForceKernel::Name()) return new ReferenceCalcAmoebaHarmonicInPlaneAngleForceKernel(name, platform, context.getSystem()); if (name == CalcAmoebaTorsionForceKernel::Name()) return new ReferenceCalcAmoebaTorsionForceKernel(name, platform, context.getSystem()); if (name == CalcAmoebaPiTorsionForceKernel::Name()) return new ReferenceCalcAmoebaPiTorsionForceKernel(name, platform, context.getSystem()); if (name == CalcAmoebaStretchBendForceKernel::Name()) return new ReferenceCalcAmoebaStretchBendForceKernel(name, platform, context.getSystem()); if (name == CalcAmoebaOutOfPlaneBendForceKernel::Name()) return new ReferenceCalcAmoebaOutOfPlaneBendForceKernel(name, platform, context.getSystem()); /* if (name == CalcAmoebaTorsionTorsionForceKernel::Name()) return new ReferenceCalcAmoebaTorsionTorsionForceKernel(name, platform, context.getSystem()); if (name == CalcAmoebaMultipoleForceKernel::Name()) return new ReferenceCalcAmoebaMultipoleForceKernel(name, platform, context.getSystem()); if (name == CalcAmoebaGeneralizedKirkwoodForceKernel::Name()) return new ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel(name, platform, context.getSystem()); if (name == CalcAmoebaVdwForceKernel::Name()) return new ReferenceCalcAmoebaVdwForceKernel(name, platform, context.getSystem()); if (name == CalcAmoebaWcaDispersionForceKernel::Name()) return new ReferenceCalcAmoebaWcaDispersionForceKernel(name, platform, context.getSystem()); */ throw OpenMMException((std::string("Tried to create kernel with illegal kernel name '")+name+"'").c_str()); }