#ifndef OPENMM_BROOK_REMOVE_CM_MOTION_KERNEL_H_ #define OPENMM_BROOK_REMOVE_CM_MOTION_KERNEL_H_ /* -------------------------------------------------------------------------- * * 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 "openmm/kernels.h" #include "OpenMMBrookInterface.h" #include "BrookVelocityCenterOfMassRemoval.h" namespace OpenMM { /** * Brook class for removing center-of-mass motion */ class BrookRemoveCMMotionKernel : public RemoveCMMotionKernel { public: /** * BrookRemoveCMMotionKernel constructor * * @param name name of the stream to create * @param platform platform * @param openMMBrookInterface OpenMM-Brook interface * @param System System reference * */ BrookRemoveCMMotionKernel( std::string name, const Platform& platform, OpenMMBrookInterface& openMMBrookInterface, System& system ); /** * BrookRemoveCMMotionKernel destructor * */ ~BrookRemoveCMMotionKernel(); /** * Get COM removal frequency * * @return frequency * */ int getFrequency( void ) const; /** * Set log file reference * * @param log file reference * * @return DefaultReturnValue * */ int setLog( FILE* log ); /* * Get contents of object * * @param level of dump * * @return string containing contents * * */ std::string getContents( int level ) const; /** * Get log file reference * * @return log file reference * */ FILE* getLog( void ) const; /** * Initialize the kernel * * @param system System reference * @param force CMMotionRemover reference * */ void initialize( const System& system, const CMMotionRemover& force ); /** * Execute the kernel. * * @param context OpenMMContextImpl reference * */ void execute( OpenMMContextImpl& context ); private: int _frequency; // log file reference FILE* _log; BrookVelocityCenterOfMassRemoval* _brookVelocityCenterOfMassRemoval; // interface OpenMMBrookInterface& _openMMBrookInterface; // System reference System& _system; }; } // namespace OpenMM #endif /* OPENMM_BROOK_REMOVE_CM_MOTION_KERNEL_H_ */