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root/OpenMD/trunk/src/integrators/Velocitizer.cpp
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Comparing trunk/src/integrators/Velocitizer.cpp (file contents):
Revision 381 by tim, Tue Mar 1 14:45:45 2005 UTC vs.
Revision 392 by tim, Wed Mar 2 15:36:14 2005 UTC

# Line 43 | Line 43
43   #include "math/SquareMatrix3.hpp"
44   #include "primitives/Molecule.hpp"
45   #include "primitives/StuntDouble.hpp"
46 < #include "math/MersenneTwister.hpp"
46 >
47 > #ifndef IS_MPI
48 > #include "math/SeqRandNumGen.hpp"
49 > #else
50 > #include "math/ParallelRandNumGen.hpp"
51 > #endif
52 >
53   namespace oopse {
54  
55 + Velocitizer::Velocitizer(SimInfo* info) {
56 +
57 +    int seedValue;
58 +    Globals * simParams = info->getSimParams();
59 +
60 + #ifndef IS_MPI
61 +    if (simParams->haveSeed()) {
62 +        seedValue = simParams->getSeed();
63 +        randNumGen_ = new SeqRandNumGen(seedValue);
64 +    }else {
65 +        randNumGen_ = new SeqRandNumGen();
66 +    }    
67 + #else
68 +    if (simParams->haveSeed()) {
69 +        seedValue = simParams->getSeed();
70 +        randNumGen_ = new ParallelRandNumGen(seedValue);
71 +    }else {
72 +        randNumGen_ = new ParallelRandNumGen();
73 +    }    
74 + #endif
75 + }
76 +
77 + Velocitizer::~Velocitizer() {
78 +    delete randNumGen_;
79 + }
80 +
81   void Velocitizer::velocitize(double temperature) {
82      Vector3d aVel;
83      Vector3d aJ;
# Line 65 | Line 97 | void Velocitizer::velocitize(double temperature) {
97      Molecule * mol;
98      StuntDouble * integrableObject;
99  
68 –    
69 – #ifndef IS_MPI
70 –    MTRand randNumGen(info_->getSeed());
71 – #else
72 –    int nProcessors;
73 –    MPI_Comm_size(MPI_COMM_WORLD, &nProcessors);
74 –    MTRand randNumGen(info_->getSeed(), nProcessors, worldRank);
75 – #endif
100  
101 +
102      kebar = kb * temperature * info_->getNdfRaw() / (2.0 * info_->getNdf());
103  
104      for( mol = info_->beginMolecule(i); mol != NULL;
# Line 91 | Line 116 | void Velocitizer::velocitize(double temperature) {
116              // centered on vbar
117  
118              for( int k = 0; k < 3; k++ ) {
119 <                aVel[k] = vbar * randNumGen.randNorm(0.0, 1.0);
119 >                aVel[k] = vbar * randNumGen_->randNorm(0.0, 1.0);
120              }
121  
122              integrableObject->setVel(aVel);
# Line 106 | Line 131 | void Velocitizer::velocitize(double temperature) {
131  
132                      aJ[l] = 0.0;
133                      vbar = sqrt(2.0 * kebar * I(m, m));
134 <                    aJ[m] = vbar * randNumGen.randNorm(0.0, 1.0);
134 >                    aJ[m] = vbar * randNumGen_->randNorm(0.0, 1.0);
135                      vbar = sqrt(2.0 * kebar * I(n, n));
136 <                    aJ[n] = vbar * randNumGen.randNorm(0.0, 1.0);
136 >                    aJ[n] = vbar * randNumGen_->randNorm(0.0, 1.0);
137                  } else {
138                      for( int k = 0; k < 3; k++ ) {
139                          vbar = sqrt(2.0 * kebar * I(k, k));
140 <                        aJ[k] = vbar * randNumGen.randNorm(0.0, 1.0);
140 >                        aJ[k] = vbar *randNumGen_->randNorm(0.0, 1.0);
141                      }
142                  } // else isLinear
143  

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