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1 | < | /* |
1 | > | /* |
2 | * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. | |
3 | * | |
4 | * The University of Notre Dame grants you ("Licensee") a | |
# | Line 6 | Line 6 | |
6 | * redistribute this software in source and binary code form, provided | |
7 | * that the following conditions are met: | |
8 | * | |
9 | < | * 1. Acknowledgement of the program authors must be made in any |
10 | < | * publication of scientific results based in part on use of the |
11 | < | * program. An acceptable form of acknowledgement is citation of |
12 | < | * the article in which the program was described (Matthew |
13 | < | * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
14 | < | * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
15 | < | * Parallel Simulation Engine for Molecular Dynamics," |
16 | < | * J. Comput. Chem. 26, pp. 252-271 (2005)) |
17 | < | * |
18 | < | * 2. Redistributions of source code must retain the above copyright |
9 | > | * 1. Redistributions of source code must retain the above copyright |
10 | * notice, this list of conditions and the following disclaimer. | |
11 | * | |
12 | < | * 3. Redistributions in binary form must reproduce the above copyright |
12 | > | * 2. Redistributions in binary form must reproduce the above copyright |
13 | * notice, this list of conditions and the following disclaimer in the | |
14 | * documentation and/or other materials provided with the | |
15 | * distribution. | |
# | Line 37 | Line 28 | |
28 | * arising out of the use of or inability to use software, even if the | |
29 | * University of Notre Dame has been advised of the possibility of | |
30 | * such damages. | |
31 | + | * |
32 | + | * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
33 | + | * research, please cite the appropriate papers when you publish your |
34 | + | * work. Good starting points are: |
35 | + | * |
36 | + | * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 | + | * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
38 | + | * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
39 | + | * [4] Vardeman & Gezelter, in progress (2009). |
40 | */ | |
41 | ||
42 | #ifndef MATH_PARALLELRANDNUMGEN_HPP | |
43 | #define MATH_PARALLELRANDNUMGEN_HPP | |
44 | ||
45 | #include <vector> | |
46 | < | #include "MersenneTwister.hpp" |
46 | > | |
47 | #include "utils/simError.h" | |
48 | + | #include "math/RandNumGen.hpp" |
49 | ||
50 | < | #ifdef IS_MPI |
51 | < | |
52 | < | namespace oopse { |
53 | < | |
54 | < | |
55 | < | |
56 | < | /** |
57 | < | * @class ParallelRandNumGen a parallel random number generator |
58 | < | * @note use MTRand if you want a non-parallel random number generator in MPI enviroment |
59 | < | */ |
60 | < | class ParallelRandNumGen{ |
61 | < | public: |
62 | < | typedef unsigned long uint32; |
63 | < | |
64 | < | ParallelRandNumGen( const uint32& oneSeed); |
65 | < | ParallelRandNumGen(); |
66 | < | |
67 | < | ~ParallelRandNumGen() { |
68 | < | delete mtRand_; |
69 | < | } |
70 | < | |
71 | < | /** Returns a real number in [0,1] */ |
72 | < | double rand() { |
73 | < | return mtRand_->rand(); |
74 | < | } |
75 | < | |
76 | < | /** Returns a real number in [0, n] */ |
77 | < | double rand( const double& n ) { |
78 | < | return mtRand_->rand(n); |
78 | < | } |
79 | < | |
80 | < | /** Returns a real number in [0, 1) */ |
81 | < | double randExc() { |
82 | < | return mtRand_->randExc(); |
83 | < | } |
84 | < | |
85 | < | /** Returns a real number in [0, n) */ |
86 | < | double randExc( const double& n ) { |
87 | < | return mtRand_->randExc(n); |
88 | < | } |
89 | < | |
90 | < | /** Returns a real number in (0, 1) */ |
91 | < | double randDblExc() { |
92 | < | return mtRand_->randDblExc(); |
93 | < | } |
94 | < | |
95 | < | /** Returns a real number in (0, n) */ |
96 | < | double randDblExc( const double& n ) { |
97 | < | return mtRand_->randDblExc(n); |
98 | < | } |
99 | < | |
100 | < | /** Returns aninteger in [0,2^32-1] */ |
101 | < | uint32 randInt() { |
102 | < | return mtRand_->randInt(); |
103 | < | } |
104 | < | |
105 | < | /** Returns aninteger in [0, n] for n < 2^32 */ |
106 | < | uint32 randInt( const uint32& n ) { |
107 | < | return mtRand_->randInt(n); |
108 | < | } |
109 | < | |
110 | < | /** Returns a 53-bitreal number in [0,1) (capacity of IEEE double precision) */ |
111 | < | double rand53() { |
112 | < | return mtRand_->rand53(); |
113 | < | } |
114 | < | |
115 | < | /** Access to nonuniform random number distributions */ |
116 | < | double randNorm( const double& mean, const double& variance) { |
117 | < | return mtRand_->randNorm(mean, variance); |
118 | < | } |
119 | < | |
120 | < | // Re-seeding functions with same behavior as initializers |
121 | < | void seed( const uint32 oneSeed ); |
122 | < | |
123 | < | void seed(); |
124 | < | |
125 | < | private: |
126 | < | |
127 | < | MTRand* mtRand_; |
128 | < | |
129 | < | static int nCreatedRNG_; /**< number of created random number of generator*/ |
130 | < | |
131 | < | }; |
132 | < | |
50 | > | namespace OpenMD { |
51 | > | |
52 | > | /** |
53 | > | * @class ParallelRandNumGen a parallel random number generator |
54 | > | * @note use SeqRandNumGen if you want a non-parallel random number |
55 | > | * generator. |
56 | > | */ |
57 | > | class ParallelRandNumGen : public RandNumGen{ |
58 | > | public: |
59 | > | typedef unsigned long uint32; |
60 | > | |
61 | > | ParallelRandNumGen( const uint32& oneSeed); |
62 | > | |
63 | > | ParallelRandNumGen(); |
64 | > | |
65 | > | virtual void seed( const uint32 oneSeed ); |
66 | > | |
67 | > | virtual void seed(); |
68 | > | |
69 | > | private: |
70 | > | |
71 | > | ParallelRandNumGen(const ParallelRandNumGen&); |
72 | > | ParallelRandNumGen& operator =(const ParallelRandNumGen&); |
73 | > | |
74 | > | static int nCreatedRNG_; /**< number of random number |
75 | > | generators created */ |
76 | > | int myRank_; |
77 | > | }; |
78 | > | |
79 | } | |
134 | – | #endif |
135 | – | |
80 | #endif |
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