#ifndef OPENMM_BROOKPLATFORM_H_ #define OPENMM_BROOKPLATFORM_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. * * -------------------------------------------------------------------------- */ // default float size for Brook #define BrookOpenMMFloat float #include "Platform.h" #include "BrookStreamFactory.h" namespace OpenMM { class KernelImpl; class OpenMMBrookInterface; class BrookPlatformData { public: /** * Constructor * */ BrookPlatformData( void ); /** * Destructor * */ ~BrookPlatformData( void ); /** * Get _removeCOM flag * * @return _removeCOM * */ int removeCOM( void ) const; /** * Get _useOBC flag * * @return _useOBC * */ int useOBC( void ) const; /** * Get _hasBonds flag * * @return _hasBonds * */ int hasBonds( void ) const; /** * Get _hasAngles * * @return _hasAngles * */ int hasAngles( void ) const; /** * Get _hasPeriodicTorsions * * @return _hasPeriodicTorsions * */ int hasPeriodicTorsions( void ) const; /** * Get _hasRB * * @return _hasRB * */ int hasRB( void ) const; /** * Get _hasNonbonded * * @return _hasNonbonded * */ int hasNonbonded( void ) const; /** * Get _cmMotionFrequency * * @return _cmMotionFrequency * */ int cmMotionFrequency( void ) const; private: int _removeCOM; int _useOBC; int _hasBonds; int _hasAngles; int _hasPeriodicTorsions; int _hasRB; int _hasNonbonded; int _cmMotionFrequency; }; /** * This Platform subclass uses the Brook implementations of all the OpenMM kernels. */ class OPENMM_EXPORT BrookPlatform : public Platform { public: // return values static const int DefaultReturnValue = 0; static const int DefaultErrorValue = -1; /** * BrookPlatform constructor * */ BrookPlatform(); /** * BrookPlatform constructor * * @param defaultParticleStreamWidth stream width * @param runtime Brook runtime (cal/cpu) * @param log log file reference * */ BrookPlatform( int particleStreamWdith, const std::string& runtime, FILE* log = NULL ); /** * BrookPlatform destructor * */ ~BrookPlatform(); /** * Return platform name * * @return "Brook" */ std::string getName() const; /** * Return platform speed * * @return speed */ double getSpeed( void ) const; /** * Return true if BrookPlatform supports double precison * * @return true if BrookPlatform supports double precison */ // w/ FAH bool is redefined as int; causes problem w/ Platform::bool supportsDoublePrecision() const; #define bool bool bool supportsDoublePrecision( void ) const; /** * Return default Brook stream factory * * @return Brook stream factory */ const StreamFactory& getDefaultStreamFactory( void ) const; /** * Get the runtime * * @return runtime */ std::string getRuntime( void ); /** * Get stream height and size given minimum number of elements in stream * * @param size input size of stream * @param width width of stream * @param height output height of stream (may be NULL) * * @return stream size (=streamWidth*height) */ static int getStreamSize( int size, int streamWidth, int* outputHeight ); /** * Get default stream width * * @return default stream width */ int getParticleStreamWidth( 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; /** * This is called whenever a new OpenMMContext is created. It gives the Platform a chance to initialize * the context and store platform-specific data in it. */ void contextCreated( OpenMMContextImpl& context ) const; /** * This is called whenever an OpenMMContext is deleted. It gives the Platform a chance to clean up * any platform-specific data that was stored in it. */ void contextDestroyed( OpenMMContextImpl& context ) const; /** * Get minSuggestedThreads */ int getMinSuggestedThreads( void ) const; /** * Get duplicationFactor */ int getDuplicationFactor( int numberOfParticles ) const; private: // log file reference FILE* _log; // default stream factory BrookStreamFactory _defaultStreamFactory; // default stream width static const int DefaultParticleStreamWidth = 32; // particle streamwidth int _particleStreamWidth; // Brook runtime std::string _runtime; // min suggested threads int _minSuggestedThreads; /** * Initialize kernel factory * */ void _initializeKernelFactory( void ); /** * Set & validate runtime * * @param runtime Brook runtime (cal/cpu) * * @throws exception if runtime is invalid */ void _setBrookRuntime( const std::string& runtime ); }; } // namespace OpenMM #endif /*OPENMM_BROOKPLATFORM_H_*/