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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 384 by tim, Tue Mar 1 19:11:47 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   namespace oopse {
48  
49 + Velocitizer::Velocitizer(SimInfo* info) {
50 +
51 +    int seedValue;
52 +    Globals * simParams = info->getSimParams();
53 +
54 +    if (simParams->haveSeed()) {
55 +        seedValue = simParams->getSeed();
56 +        randNumGen_ = new OOPSERandNumGen(seedValue);
57 +    }else {
58 +        randNumGen_ = new OOPSERandNumGen();
59 +    }    
60 +
61 + }
62 +
63 + Velocitizer::~Velocitizer() {
64 +    delete randNumGen_;
65 + }
66 +
67   void Velocitizer::velocitize(double temperature) {
68      Vector3d aVel;
69      Vector3d aJ;
# Line 65 | Line 83 | void Velocitizer::velocitize(double temperature) {
83      Molecule * mol;
84      StuntDouble * integrableObject;
85  
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
86  
87 +
88      kebar = kb * temperature * info_->getNdfRaw() / (2.0 * info_->getNdf());
89  
90      for( mol = info_->beginMolecule(i); mol != NULL;
# Line 91 | Line 102 | void Velocitizer::velocitize(double temperature) {
102              // centered on vbar
103  
104              for( int k = 0; k < 3; k++ ) {
105 <                aVel[k] = vbar * randNumGen.randNorm(0.0, 1.0);
105 >                aVel[k] = vbar * randNumGen_->randNorm(0.0, 1.0);
106              }
107  
108              integrableObject->setVel(aVel);
# Line 106 | Line 117 | void Velocitizer::velocitize(double temperature) {
117  
118                      aJ[l] = 0.0;
119                      vbar = sqrt(2.0 * kebar * I(m, m));
120 <                    aJ[m] = vbar * randNumGen.randNorm(0.0, 1.0);
120 >                    aJ[m] = vbar * randNumGen_->randNorm(0.0, 1.0);
121                      vbar = sqrt(2.0 * kebar * I(n, n));
122 <                    aJ[n] = vbar * randNumGen.randNorm(0.0, 1.0);
122 >                    aJ[n] = vbar * randNumGen_->randNorm(0.0, 1.0);
123                  } else {
124                      for( int k = 0; k < 3; k++ ) {
125                          vbar = sqrt(2.0 * kebar * I(k, k));
126 <                        aJ[k] = vbar * randNumGen.randNorm(0.0, 1.0);
126 >                        aJ[k] = vbar *randNumGen_->randNorm(0.0, 1.0);
127                      }
128                  } // else isLinear
129  

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