/* -------------------------------------------------------------------------- * * 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 #include #include "OpenMMException.h" #include #include "BrookStreamImpl.h" #include "BrookInitializeForcesKernel.h" 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 OpenMMContextImpl context * */ void BrookInitializeForcesKernel::execute( OpenMMContextImpl& context ){ // --------------------------------------------------------------------------------------- //static const std::string methodName = "BrookInitializeForcesKernel::execute"; // --------------------------------------------------------------------------------------- _openMMBrookInterface.zeroForces( context ); // --------------------------------------------------------------------------------------- }