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root/OpenMD/trunk/src/restraints/ThermoIntegrationForceManager.cpp
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Comparing trunk/src/restraints/ThermoIntegrationForceManager.cpp (file contents):
Revision 417 by chrisfen, Thu Mar 10 15:10:24 2005 UTC vs.
Revision 420 by chrisfen, Thu Mar 10 16:27:16 2005 UTC

# Line 90 | Line 90 | namespace oopse {
90      
91      // build the scaling factor used to modulate the forces and torques
92      factor_ = pow(tIntLambda_, tIntK_);
93 +
94 +    printf("%f is the factor\n",factor_);
95      
96    }
97    
# Line 106 | Line 108 | namespace oopse {
108      Vector3d frc;
109      Vector3d trq;
110      
109 –    curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
110 –    
111      // perform the standard calcForces first
112      ForceManager::calcForces(needPotential, needStress);
113      
114 +    curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
115 +
116      // now scale forces and torques of all the integrableObjects
117        
118      for (mol = info_->beginMolecule(mi); mol != NULL;
# Line 128 | Line 130 | namespace oopse {
130            integrableObject->setTrq(trq);
131          }
132        }
131 –      
132 –      // set vraw to be the unmodulated potential
133 –      lrPot_ = curSnapshot->statData[Stats::POTENTIAL_ENERGY];
134 –      curSnapshot->statData[Stats::VRAW] = lrPot_;
135 –      
136 –      // modulate the potential and update the snapshot
137 –      lrPot_ *= factor_;
138 –      curSnapshot->statData[Stats::POTENTIAL_ENERGY] = 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        
147        lrPot_ += restraint_->Calc_Restraint_Forces();
148 <      curSnapshot->statData[Stats::POTENTIAL_ENERGY] = lrPot_;
148 >      curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_;
149        
150        vHarm_ = restraint_->getVharm();
151        curSnapshot->statData[Stats::VHARM] = vHarm_;

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