/* -------------------------------------------------------------------------- * * 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 "BrookCalcStandardMMForceFieldKernel.h" #include "BrookIntegrateKernals.h" #include "BrookCalcKineticEnergyKernel.h" using namespace OpenMM; KernelImpl* BrookKernelFactory::createKernelImpl( std::string name, const Platform& platform, OpenMMContextImpl& context ) const { // --------------------------------------------------------------------------------------- static const std::string methodName = "BrookKernelFactory::createKernelImpl"; // --------------------------------------------------------------------------------------- // StandardMM if( name == CalcStandardMMForceFieldKernel::Name() ){ return new BrookCalcStandardMMForceFieldKernel( name, platform ); // GBSA OBC } else if( name == CalcGBSAOBCForceFieldKernel::Name() ){ (void) fprintf( stderr, "CalcGBSAOBCForceFieldKernel not set BrookKernelFactory::createKernelImpl\n" ); (void) fflush( stderr ); //return new BrookCalcGBSAOBCForceFieldKernel(name, platform); // Verlet integrator } else if( name == IntegrateVerletStepKernel::Name() ){ (void) fprintf( stderr, "IntegrateVerletStepKernel created BrookKernelFactory::createKernelImpl\n" ); (void) fflush( stderr ); return new BrookIntegrateVerletStepKernel( name, platform ); // KE calculator } else if( name == CalcKineticEnergyKernel::Name() ){ return new BrookCalcKineticEnergyKernel( name, platform ); } (void) fprintf( stderr, "createKernelImpl: name=<%s> not found.", methodName.c_str(), name.c_str() ); (void) fflush( stderr ); /* if (name == IntegrateLangevinStepKernel::Name()) //return new BrookIntegrateLangevinStepKernel(name, platform); //if (name == IntegrateBrownianStepKernel::Name()) //return new BrookIntegrateBrownianStepKernel(name, platform); if (name == ApplyAndersenThermostatKernel::Name()) //return new BrookApplyAndersenThermostatKernel(name, platform); */ return NULL; }