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root/OpenMD/trunk/src/restraints/ThermoIntegrationForceManager.cpp
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Comparing trunk/src/restraints/ThermoIntegrationForceManager.cpp (file contents):
Revision 419 by chrisfen, Thu Mar 10 16:15:13 2005 UTC vs.
Revision 420 by chrisfen, Thu Mar 10 16:27:16 2005 UTC

# Line 130 | Line 130 | namespace oopse {
130            integrableObject->setTrq(trq);
131          }
132        }
133 –      
134 –      // set vraw to be the unmodulated potential
135 –      lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL];
136 –      curSnapshot->statData[Stats::VRAW] = lrPot_;
137 –      
138 –      // modulate the potential and update the snapshot
139 –      lrPot_ *= factor_;
140 –      curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_;
133      }
134 +  
135 +    // set vraw to be the unmodulated potential
136 +    lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL];
137 +    curSnapshot->statData[Stats::VRAW] = lrPot_;
138      
139 +    // modulate the potential and update the snapshot
140 +    lrPot_ *= factor_;
141 +    curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_;
142 +    
143 +    
144      // do crystal restraint forces for thermodynamic integration
145      if (simParam->getUseSolidThermInt()) {
146        

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