/* Portions copyright (c) 2006-2009 Stanford University and Simbios. * Contributors: Pande Group * * 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. */ #ifndef __SimTKOpenMMUtilities_H_ #define __SimTKOpenMMUtilities_H_ // class of shared, static utility methods #include "SimTKOpenMMRealType.h" #include "sfmt/SFMT.h" #include "openmm/internal/windowsExport.h" #include namespace OpenMM { /**--------------------------------------------------------------------------------------- Class of static methods to be shared Most methods are standalone 'utility' methods --------------------------------------------------------------------------------------- */ class OPENMM_EXPORT SimTKOpenMMUtilities { private: static uint32_t _randomNumberSeed; static bool _randomInitialized; static bool nextGaussianIsValid; static double nextGaussian; static OpenMM_SFMT::SFMT sfmt; public: // dummy constructor/destructor SimTKOpenMMUtilities() {}; ~SimTKOpenMMUtilities() {}; /**--------------------------------------------------------------------------------------- Allocate 1D double array (Simbios) array[i] @param iSize i-dimension @param array1D array (if null on entry allocated) @param initialize if true, then initialize array @param initialValue intitial value @param idString id string @return array --------------------------------------------------------------------------------------- */ static double* allocateOneDRealOpenMMArray(int iSize, double* array1D, int initialize, double initialValue, const std::string& idString = std::string("1DArray")); /**--------------------------------------------------------------------------------------- Allocate 2D double array (Simbios) array[i][j] @param iSize i-dimension @param jSize j-dimension @param array2D array (if null on entry allocated) @param initialize if true, then initialize array @param initialValue intitial value @param idString id string @return array --------------------------------------------------------------------------------------- */ static double** allocateTwoDRealOpenMMArray(int iSize, int jSize, double** array2D, int initialize, double initialValue, const std::string& idString = std::string("2DArray")); /* --------------------------------------------------------------------------------------- Free 2D double array (Simbios) array[i][j] @param array2D array (if null on entry allocated) @param idString id string --------------------------------------------------------------------------------------- */ static void freeOneDRealOpenMMArray(double* array1D, const std::string& idString = std::string("1DArray")); /* --------------------------------------------------------------------------------------- Free 2D double array (Simbios) array[i][j] @param array2D array (if null on entry allocated) @param idString id string --------------------------------------------------------------------------------------- */ static void freeTwoDRealOpenMMArray(double** array2D, const std::string& idString = std::string("2DArray")); /**--------------------------------------------------------------------------------------- Initialize 2D double array (Simbios) array[i][j] @param iSize i-dimension @param jSize j-dimension @param array2D array (if null on entry allocated) @param initialValue intitial value --------------------------------------------------------------------------------------- */ static void initialize2DRealOpenMMArray(int iSize, int jSize, double** array2D, double initialValue); /**--------------------------------------------------------------------------------------- Compute cross product of two 3-vectors and place in 3rd vector -- helper method @param vectorZ = vectorX x vectorY @param vectorX x-vector @param vectorY y-vector @param vectorZ z-vector @return vector is vectorZ --------------------------------------------------------------------------------------- */ static void crossProductVector3(double* vectorX, double* vectorY, double* vectorZ); /**--------------------------------------------------------------------------------------- Get normally distributed random number @return random value --------------------------------------------------------------------------------------- */ static double getNormallyDistributedRandomNumber(); /**--------------------------------------------------------------------------------------- Get uniformly distributed random number in the range [0, 1) @return random value --------------------------------------------------------------------------------------- */ static double getUniformlyDistributedRandomNumber(); /**--------------------------------------------------------------------------------------- Get random number seed @return random number seed --------------------------------------------------------------------------------------- */ static uint32_t getRandomNumberSeed(); /**--------------------------------------------------------------------------------------- Set random number seed @param seed new seed value --------------------------------------------------------------------------------------- */ static void setRandomNumberSeed(uint32_t seed); /**--------------------------------------------------------------------------------------- Write out the internal state of the random number generator. @param stream a stream to write the checkpoint to --------------------------------------------------------------------------------------- */ static void createCheckpoint(std::ostream& stream); /**--------------------------------------------------------------------------------------- Load a checkpoint created by createCheckpoint(). @param stream a stream to load the checkpoint from --------------------------------------------------------------------------------------- */ static void loadCheckpoint(std::istream& stream); }; } // namespace OpenMM #endif // __SimTKOpenMMUtilities_H__