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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 990 by chrisfen, Mon Jun 19 01:36:06 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 145 | Line 145 | namespace oopse {
145      tempTau *= factor_;
146      curSnapshot->statData.setTau(tempTau);
147  
148 + //     sprintf(painCave.errMsg, "Before Calc_Restraint_Forces\n");
149 + //     painCave.isFatal = 0;
150 + //     simError();
151 +  
152      // do crystal restraint forces for thermodynamic integration
153      if (simParam->getUseSolidThermInt()) {
154        
# Line 154 | Line 158 | namespace oopse {
158        vHarm_ = restraint_->getVharm();
159        curSnapshot->statData[Stats::VHARM] = vHarm_;
160      }
161 +
162 + //     sprintf(painCave.errMsg, "After Calc_Restraint_Forces\n");
163 + //     painCave.isFatal = 0;
164 + //     simError();
165      
166    }
167    

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