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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 1723 by gezelter, Thu May 24 20:59:54 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 644 | Line 645 | namespace OpenMD {
645      RealType mf;
646      RealType lrPot;
647      RealType vpair;
648 +    RealType dVdFQ1(0.0);
649 +    RealType dVdFQ2(0.0);
650      potVec longRangePotential(0.0);
651      potVec workPot(0.0);
652      vector<int>::iterator ia, jb;
# Line 655 | Line 658 | namespace OpenMD {
658      idat.pot = &workPot;
659      sdat.pot = fDecomp_->getEmbeddingPotential();
660      idat.vpair = &vpair;
661 +    idat.dVdFQ1 = &dVdFQ1;
662 +    idat.dVdFQ2 = &dVdFQ2;
663      idat.f1 = &f1;
664      idat.sw = &sw;
665      idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
# Line 668 | Line 673 | namespace OpenMD {
673      } else {
674        loopStart = PAIR_LOOP;
675      }
671 –  
676      for (int iLoop = loopStart; iLoop <= loopEnd; iLoop++) {
677      
678        if (iLoop == loopStart) {
# Line 700 | Line 704 | namespace OpenMD {
704            
705            in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr,
706                                                       rgrp);
703 –          
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 719 | Line 722 | namespace OpenMD {
722                  vpair = 0.0;
723                  workPot = 0.0;
724                  f1 = V3Zero;
725 +                dVdFQ1 = 0.0;
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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