/* -------------------------------------------------------------------------- * * 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) 2009 Stanford University and the Authors. * * Authors: Mark Friedrichs, Mike Houston * * 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 "BrookKernelFactory.h" #include "BrookInitializeForcesKernel.h" #include "BrookUpdateTimeKernel.h" #include "BrookCalcHarmonicBondForceKernel.h" #include "BrookCalcHarmonicAngleForceKernel.h" #include "BrookCalcPeriodicTorsionForceKernel.h" #include "BrookCalcRBTorsionForceKernel.h" #include "BrookCalcNonbondedForceKernel.h" #include "BrookIntegrateLangevinStepKernel.h" #include "BrookIntegrateVerletStepKernel.h" //#include "BrookIntegrateBrownianStepKernel.h" #include "BrookCalcKineticEnergyKernel.h" #include "BrookCalcGBSAOBCForceKernel.h" #include "BrookRemoveCMMotionKernel.h" #include "openmm/internal/ContextImpl.h" using namespace OpenMM; KernelImpl* BrookKernelFactory::createKernelImpl( std::string name, const Platform& platform, ContextImpl& context ) const { // --------------------------------------------------------------------------------------- static const std::string methodName = "BrookKernelFactory::createKernelImpl"; // --------------------------------------------------------------------------------------- OpenMMBrookInterface& openMMBrookInterface = *static_cast(context.getPlatformData()); // initialize forces if( name == CalcForcesAndEnergyKernel::Name() ){ return new BrookInitializeForcesKernel( name, platform, openMMBrookInterface, context.getSystem() ); // update time } else if( name == UpdateTimeKernel::Name() ){ return new BrookUpdateTimeKernel( name, platform, openMMBrookInterface ); // harmonic bonds } else if( name == CalcHarmonicBondForceKernel::Name() ){ return new BrookCalcHarmonicBondForceKernel( name, platform, openMMBrookInterface, context.getSystem() ); // angle bonds } else if( name == CalcHarmonicAngleForceKernel::Name() ){ return new BrookCalcHarmonicAngleForceKernel( name, platform, openMMBrookInterface, context.getSystem() ); // periodic torsion bonds } else if( name == CalcPeriodicTorsionForceKernel::Name() ){ return new BrookCalcPeriodicTorsionForceKernel( name, platform, openMMBrookInterface, context.getSystem() ); // RB torsion bonds } else if( name == CalcRBTorsionForceKernel::Name() ){ return new BrookCalcRBTorsionForceKernel( name, platform, openMMBrookInterface, context.getSystem() ); // nonbonded } else if( name == CalcNonbondedForceKernel::Name() ){ return new BrookCalcNonbondedForceKernel( name, platform, openMMBrookInterface, context.getSystem() ); // GBSA OBC } else if( name == CalcGBSAOBCForceKernel::Name() ){ return new BrookCalcGBSAOBCForceKernel( name, platform, openMMBrookInterface, context.getSystem() ); // Verlet integrator } else if( name == IntegrateVerletStepKernel::Name() ){ return new BrookIntegrateVerletStepKernel( name, platform, openMMBrookInterface, context.getSystem() ); // Brownian integrator } else if( name == IntegrateBrownianStepKernel::Name() ){ // return new BrookIntegrateBrownianStepKernel( name, platform, openMMBrookInterface ); // Andersen thermostat } else if( name == ApplyAndersenThermostatKernel::Name() ){ // return new BrookIntegrateAndersenThermostatKernel( name, platform, openMMBrookInterface ); // Langevin integrator } else if( name == IntegrateLangevinStepKernel::Name() ){ return new BrookIntegrateLangevinStepKernel( name, platform, openMMBrookInterface, context.getSystem() ); // Remove com } else if( name == RemoveCMMotionKernel::Name() ){ return new BrookRemoveCMMotionKernel( name, platform, openMMBrookInterface, context.getSystem() ); // KE calculator } else if( name == CalcKineticEnergyKernel::Name() ){ return new BrookCalcKineticEnergyKernel( name, platform, openMMBrookInterface, context.getSystem() ); } (void) fprintf( stderr, "%s: name=<%s> not found.", methodName.c_str(), name.c_str() ); (void) fflush( stderr ); return NULL; }