/* -------------------------------------------------------------------------- * * 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 "BrookStreamImpl.h" #include "BrookInitializeForcesKernel.h" #include "openmm/OpenMMException.h" #include #include #include using namespace OpenMM; using namespace std; /** * BrookInitializeForcesKernel constructor * * @param name kernel name * @param platform platform * @param openMMBrookInterface OpenMMBrookInterface reference * @param system System reference * */ BrookInitializeForcesKernel::BrookInitializeForcesKernel( std::string name, const Platform& platform, OpenMMBrookInterface& openMMBrookInterface, System& system ) : InitializeForcesKernel( name, platform ), _openMMBrookInterface( openMMBrookInterface ), _system( system ){ // --------------------------------------------------------------------------------------- // static const std::string methodName = "BrookInitializeForcesKernel::BrookInitializeForcesKernel"; // --------------------------------------------------------------------------------------- _numberOfParticles = 0; _log = NULL; const BrookPlatform& brookPlatform = dynamic_cast (platform); if( brookPlatform.getLog() != NULL ){ setLog( brookPlatform.getLog() ); } } /** * BrookInitializeForcesKernel destructor * */ BrookInitializeForcesKernel::~BrookInitializeForcesKernel( ){ // --------------------------------------------------------------------------------------- // static const std::string methodName = "BrookInitializeForcesKernel::BrookInitializeForcesKernel"; // --------------------------------------------------------------------------------------- } /** * Get log file reference * * @return log file reference * */ FILE* BrookInitializeForcesKernel::getLog( void ) const { return _log; } /** * Set log file reference * * @param log file reference * * @return DefaultReturnValue * */ int BrookInitializeForcesKernel::setLog( FILE* log ){ _log = log; return BrookCommon::DefaultReturnValue; } /** * Initialize * * @param system System reference * * @return DefaultReturnValue * */ void BrookInitializeForcesKernel::initialize( const System& system ){ // --------------------------------------------------------------------------------------- //static const std::string methodName = "BrookInitializeForcesKernel::initialize"; // --------------------------------------------------------------------------------------- //FILE* log = getLog(); } /** * Zero forces * * @param context ContextImpl context * */ void BrookInitializeForcesKernel::execute( ContextImpl& context ){ // --------------------------------------------------------------------------------------- //static const std::string methodName = "BrookInitializeForcesKernel::execute"; // --------------------------------------------------------------------------------------- _openMMBrookInterface.zeroForces( context ); // --------------------------------------------------------------------------------------- }