/* -------------------------------------------------------------------------- * * 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, Mark Friedrichs * * Contributors: * * * * Permission is hereby granted, free of charge, to any person obtaining a * * copy of this software and associated documentation files (the "Software"), * * to deal in the Software without restriction, including without limitation * * the rights to use, copy, modify, merge, publish, distribute, sublicense, * * and/or sell copies of the Software, and to permit persons to whom the * * Software is furnished to do so, subject to the following conditions: * * * * The above copyright notice and this permission notice shall be included in * * all copies or substantial portions of the Software. * * * * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * * USE OR OTHER DEALINGS IN THE SOFTWARE. * * -------------------------------------------------------------------------- */ #include "BrookKernelFactory.h" #include "BrookInitializeForcesKernel.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 "internal/OpenMMContextImpl.h" using namespace OpenMM; KernelImpl* BrookKernelFactory::createKernelImpl( std::string name, const Platform& platform, OpenMMContextImpl& context ) const { // --------------------------------------------------------------------------------------- static const std::string methodName = "BrookKernelFactory::createKernelImpl"; // --------------------------------------------------------------------------------------- OpenMMBrookInterface& openMMBrookInterface = *static_cast(context.getPlatformData()); // initialize forces if( name == InitializeForcesKernel::Name() ){ return new BrookInitializeForcesKernel( name, platform, openMMBrookInterface, context.getSystem() ); // 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 ); // 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 ); // 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; }