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root/OpenMD/branches/development/src/restraints/ThermoIntegrationForceManager.cpp
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Comparing branches/development/src/restraints/ThermoIntegrationForceManager.cpp (file contents):
Revision 1760 by gezelter, Thu Jun 21 19:26:46 2012 UTC vs.
Revision 1769 by gezelter, Mon Jul 9 14:15:52 2012 UTC

# Line 96 | Line 96 | namespace OpenMD {
96      SimInfo::MoleculeIterator mi;
97      Molecule* mol;
98      Molecule::IntegrableObjectIterator ii;
99 <    StuntDouble* integrableObject;
99 >    StuntDouble* sd;
100      Vector3d frc;
101      Vector3d trq;
102      Mat3x3d tempTau;
# Line 106 | Line 106 | namespace OpenMD {
106      
107      curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
108  
109 <    // now scale forces and torques of all the integrableObjects
109 >    // now scale forces and torques of all the sds
110        
111      for (mol = info_->beginMolecule(mi); mol != NULL;
112           mol = info_->nextMolecule(mi)) {
113 <      for (integrableObject = mol->beginIntegrableObject(ii);
114 <           integrableObject != NULL;
115 <           integrableObject = mol->nextIntegrableObject(ii)) {
116 <        frc = integrableObject->getFrc();
113 >
114 >      for (sd = mol->beginIntegrableObject(ii); sd != NULL;
115 >           sd = mol->nextIntegrableObject(ii)) {
116 >
117 >        frc = sd->getFrc();
118          frc *= factor_;
119 <        integrableObject->setFrc(frc);
119 >        sd->setFrc(frc);
120          
121 <        if (integrableObject->isDirectional()){
122 <          trq = integrableObject->getTrq();
121 >        if (sd->isDirectional()){
122 >          trq = sd->getTrq();
123            trq *= factor_;
124 <          integrableObject->setTrq(trq);
124 >          sd->setTrq(trq);
125          }
126        }
127      }

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