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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 388 by tim, Tue Mar 1 23:02:33 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 + #ifndef IS_MPI
55 +    if (simParams->haveSeed()) {
56 +        seedValue = simParams->getSeed();
57 +        randNumGen_ = new MTRand(seedValue);
58 +    }else {
59 +        randNumGen_ = new MTRand();
60 +    }    
61 + #else
62 +    if (simParams->haveSeed()) {
63 +        seedValue = simParams->getSeed();
64 +        randNumGen_ = new ParallelRandNumGen(seedValue);
65 +    }else {
66 +        randNumGen_ = new ParallelRandNumGen();
67 +    }    
68 + #endif
69 + }
70 +
71 + Velocitizer::~Velocitizer() {
72 +    delete randNumGen_;
73 + }
74 +
75   void Velocitizer::velocitize(double temperature) {
76      Vector3d aVel;
77      Vector3d aJ;
# Line 65 | Line 91 | void Velocitizer::velocitize(double temperature) {
91      Molecule * mol;
92      StuntDouble * integrableObject;
93  
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
94  
95 +
96      kebar = kb * temperature * info_->getNdfRaw() / (2.0 * info_->getNdf());
97  
98      for( mol = info_->beginMolecule(i); mol != NULL;
# Line 91 | Line 110 | void Velocitizer::velocitize(double temperature) {
110              // centered on vbar
111  
112              for( int k = 0; k < 3; k++ ) {
113 <                aVel[k] = vbar * randNumGen.randNorm(0.0, 1.0);
113 >                aVel[k] = vbar * randNumGen_->randNorm(0.0, 1.0);
114              }
115  
116              integrableObject->setVel(aVel);
# Line 106 | Line 125 | void Velocitizer::velocitize(double temperature) {
125  
126                      aJ[l] = 0.0;
127                      vbar = sqrt(2.0 * kebar * I(m, m));
128 <                    aJ[m] = vbar * randNumGen.randNorm(0.0, 1.0);
128 >                    aJ[m] = vbar * randNumGen_->randNorm(0.0, 1.0);
129                      vbar = sqrt(2.0 * kebar * I(n, n));
130 <                    aJ[n] = vbar * randNumGen.randNorm(0.0, 1.0);
130 >                    aJ[n] = vbar * randNumGen_->randNorm(0.0, 1.0);
131                  } else {
132                      for( int k = 0; k < 3; k++ ) {
133                          vbar = sqrt(2.0 * kebar * I(k, k));
134 <                        aJ[k] = vbar * randNumGen.randNorm(0.0, 1.0);
134 >                        aJ[k] = vbar *randNumGen_->randNorm(0.0, 1.0);
135                      }
136                  } // else isLinear
137  

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