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root/OpenMD/trunk/src/integrators/NVE.cpp
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Comparing trunk/src/integrators/NVE.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1231 by chuckv, Tue Mar 11 21:06:55 2008 UTC

# Line 68 | Line 68 | namespace oopse {
68      Vector3d frc;
69      Vector3d Tb;
70      Vector3d ji;
71 <    double mass;
71 >    RealType mass;
72      
73      for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
74        for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
# Line 122 | Line 122 | namespace oopse {
122      Vector3d frc;
123      Vector3d Tb;
124      Vector3d ji;
125 <    double mass;
125 >    RealType mass;
126      
127      for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
128        for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
# Line 135 | Line 135 | namespace oopse {
135          // velocity half step
136          vel += (dt2 /mass * OOPSEConstant::energyConvert) * frc;
137                  
138 <        integrableObject->setVel(vel);
138 >  integrableObject->setVel(vel);
139  
140          if (integrableObject->isDirectional()){
141  
# Line 162 | Line 162 | namespace oopse {
162    }
163  
164  
165 <  double NVE::calcConservedQuantity() {
165 >  RealType NVE::calcConservedQuantity() {
166      return thermo.getTotalE();
167    }
168  

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