--- trunk/src/math/ParallelRandNumGen.hpp 2005/03/01 23:02:33 388 +++ trunk/src/math/ParallelRandNumGen.hpp 2013/06/16 15:15:42 1879 @@ -1,4 +1,4 @@ - /* +/* * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a @@ -6,19 +6,10 @@ * redistribute this software in source and binary code form, provided * that the following conditions are met: * - * 1. Acknowledgement of the program authors must be made in any - * publication of scientific results based in part on use of the - * program. An acceptable form of acknowledgement is citation of - * the article in which the program was described (Matthew - * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher - * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented - * Parallel Simulation Engine for Molecular Dynamics," - * J. Comput. Chem. 26, pp. 252-271 (2005)) - * - * 2. Redistributions of source code must retain the above copyright + * 1. Redistributions of source code must retain the above copyright * notice, this list of conditions and the following disclaimer. * - * 3. Redistributions in binary form must reproduce the above copyright + * 2. Redistributions in binary form must reproduce the above copyright * notice, this list of conditions and the following disclaimer in the * documentation and/or other materials provided with the * distribution. @@ -37,100 +28,55 @@ * arising out of the use of or inability to use software, even if the * University of Notre Dame has been advised of the possibility of * such damages. + * + * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your + * research, please cite the appropriate papers when you publish your + * work. Good starting points are: + * + * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). + * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #ifndef MATH_PARALLELRANDNUMGEN_HPP #define MATH_PARALLELRANDNUMGEN_HPP #include -#include "MersenneTwister.hpp" + #include "utils/simError.h" +#include "math/RandNumGen.hpp" -#ifdef IS_MPI - -namespace oopse { - - - -/** - * @class ParallelRandNumGen a parallel random number generator - * @note use MTRand if you want a non-parallel random number generator in MPI enviroment - */ -class ParallelRandNumGen{ - public: - typedef unsigned long uint32; - - ParallelRandNumGen( const uint32& oneSeed); - ParallelRandNumGen(); - - ~ParallelRandNumGen() { - delete mtRand_; - } - - /** Returns a real number in [0,1] */ - double rand() { - return mtRand_->rand(); - } - - /** Returns a real number in [0, n] */ - double rand( const double& n ) { - return mtRand_->rand(n); - } - - /** Returns a real number in [0, 1) */ - double randExc() { - return mtRand_->randExc(); - } - - /** Returns a real number in [0, n) */ - double randExc( const double& n ) { - return mtRand_->randExc(n); - } - - /** Returns a real number in (0, 1) */ - double randDblExc() { - return mtRand_->randDblExc(); - } - - /** Returns a real number in (0, n) */ - double randDblExc( const double& n ) { - return mtRand_->randDblExc(n); - } - - /** Returns aninteger in [0,2^32-1] */ - uint32 randInt() { - return mtRand_->randInt(); - } - - /** Returns aninteger in [0, n] for n < 2^32 */ - uint32 randInt( const uint32& n ) { - return mtRand_->randInt(n); - } - - /** Returns a 53-bitreal number in [0,1) (capacity of IEEE double precision) */ - double rand53() { - return mtRand_->rand53(); - } - - /** Access to nonuniform random number distributions */ - double randNorm( const double& mean, const double& variance) { - return mtRand_->randNorm(mean, variance); - } - - // Re-seeding functions with same behavior as initializers - void seed( const uint32 oneSeed ); - - void seed(); - - private: - - MTRand* mtRand_; - - static int nCreatedRNG_; /**< number of created random number of generator*/ - -}; - +namespace OpenMD { + + /** + * @class ParallelRandNumGen + * @brief a parallel random number generator + * @note use SeqRandNumGen if you want a non-parallel random number + * generator. + */ + class ParallelRandNumGen : public RandNumGen{ + public: + typedef unsigned long uint32; + + ParallelRandNumGen( const uint32& oneSeed); + + ParallelRandNumGen(); + + virtual void seed( const uint32 oneSeed ); + + virtual void seed(); + + private: + + ParallelRandNumGen(const ParallelRandNumGen&); + ParallelRandNumGen& operator =(const ParallelRandNumGen&); + + static int nCreatedRNG_; /**< number of random number + generators created */ + int myRank_; + }; + } -#endif - #endif