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root/OpenMD/trunk/src/restraints/ThermoIntegrationForceManager.cpp
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Comparing trunk/src/restraints/ThermoIntegrationForceManager.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 993 by chrisfen, Thu Jun 22 15:21:01 2006 UTC

# Line 55 | Line 55 | namespace oopse {
55        currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
56        simParam = info_->getSimParams();
57      
58 <      if (simParam->haveThermIntLambda()){
59 <        tIntLambda_ = simParam->getThermIntLambda();
58 >      if (simParam->haveThermodynamicIntegrationLambda()){
59 >        tIntLambda_ = simParam->getThermodynamicIntegrationLambda();
60        }
61        else{
62          tIntLambda_ = 1.0;
# Line 69 | Line 69 | namespace oopse {
69          simError();
70        }
71      
72 <      if (simParam->haveThermIntK()){
73 <        tIntK_ = simParam->getThermIntK();
72 >      if (simParam->haveThermodynamicIntegrationK()){
73 >        tIntK_ = simParam->getThermodynamicIntegrationK();
74        }
75        else{
76          tIntK_ = 1.0;
# Line 144 | Line 144 | namespace oopse {
144      tempTau = curSnapshot->statData.getTau();
145      tempTau *= factor_;
146      curSnapshot->statData.setTau(tempTau);
147 <
147 >  
148      // do crystal restraint forces for thermodynamic integration
149      if (simParam->getUseSolidThermInt()) {
150        

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