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root/OpenMD/branches/development/src/brains/ForceManager.cpp
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Comparing branches/development/src/brains/ForceManager.cpp (file contents):
Revision 1733 by jmichalk, Tue Jun 5 17:48:40 2012 UTC vs.
Revision 1755 by gezelter, Thu Jun 14 01:58:35 2012 UTC

# Line 110 | Line 110 | namespace OpenMD {
110      Globals* simParams_ = info_->getSimParams();
111      ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
112      int mdFileVersion;
113 +    rCut_ = 0.0; //Needs a value for a later max() call;  
114      
115      if (simParams_->haveMDfileVersion())
116        mdFileVersion = simParams_->getMDfileVersion();
# Line 475 | Line 476 | namespace OpenMD {
476      // Zero out the stress tensor
477      stressTensor *= 0.0;
478      // Zero out the heatFlux
479 <    fDecomp_->setHeatFlux( V3Zero );    
479 >    fDecomp_->setHeatFlux( Vector3d(0.0) );    
480    }
481    
482    void ForceManager::shortRangeInteractions() {
# Line 672 | Line 673 | namespace OpenMD {
673      } else {
674        loopStart = PAIR_LOOP;
675      }
675 –  
676      for (int iLoop = loopStart; iLoop <= loopEnd; iLoop++) {
677      
678        if (iLoop == loopStart) {
# Line 704 | Line 704 | namespace OpenMD {
704            
705            in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr,
706                                                       rgrp);
707 –          
707            atomListRow = fDecomp_->getAtomsInGroupRow(cg1);
708            atomListColumn = fDecomp_->getAtomsInGroupColumn(cg2);
709  
710            if (doHeatFlux_)
711              gvel2 = fDecomp_->getGroupVelocityColumn(cg2);
712 <        
712 >
713            for (ia = atomListRow.begin();
714                 ia != atomListRow.end(); ++ia) {            
715              atom1 = (*ia);
716 <            
716 >
717              for (jb = atomListColumn.begin();
718                   jb != atomListColumn.end(); ++jb) {              
719                atom2 = (*jb);
# Line 727 | Line 726 | namespace OpenMD {
726                  dVdFQ2 = 0.0;
727  
728                  fDecomp_->fillInteractionData(idat, atom1, atom2);
729 <                
729 >
730                  topoDist = fDecomp_->getTopologicalDistance(atom1, atom2);
731                  vdwMult = vdwScale_[topoDist];
732                  electroMult = electrostaticScale_[topoDist];

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