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root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 1187 by chrisfen, Sat May 22 18:16:18 2004 UTC vs.
Revision 1212 by chrisfen, Tue Jun 1 17:15:43 2004 UTC

# Line 198 | Line 198 | void ForceFields::doForces( int calcPot, int calcStres
198    }
199  
200  
201 <  if (entry_plug->useThermInt) {
201 >  if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) {
202  
203      factor = pow(entry_plug->thermIntLambda, entry_plug->thermIntK);
204      for (i=0; i < entry_plug->integrableObjects.size(); i++) {
# Line 215 | Line 215 | void ForceFields::doForces( int calcPot, int calcStres
215      entry_plug->vHarm = entry_plug->restraint->getVharm();
216    }
217  
218 +  if (entry_plug->useLiquidThermInt) {
219 +
220 +    factor = pow(entry_plug->thermIntLambda, entry_plug->thermIntK);
221 +    for (i=0; i < entry_plug->integrableObjects.size(); i++) {
222 +      for (j=0; j< 3; j++)
223 +        frc[3*i + j] *= factor;
224 +      if (entry_plug->integrableObjects[i]->isDirectional()) {
225 +        for (j=0; j< 3; j++)
226 +          trq[3*i + j] *= factor;
227 +      }
228 +    }
229 +    entry_plug->vRaw = entry_plug->lrPot;
230 +    entry_plug->lrPot *= factor;
231 +    entry_plug->lrPot += entry_plug->restraint->Calc_Restraint_Forces(entry_plug->integrableObjects);
232 +    entry_plug->vHarm = entry_plug->restraint->getVharm();
233 +  }
234 +
235   #ifdef IS_MPI
236    sprintf( checkPointMsg,
237             "returned from the force calculation.\n" );

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