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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 1591 by gezelter, Tue Jul 12 15:25:07 2011 UTC vs.
Revision 1612 by gezelter, Fri Aug 12 19:59:56 2011 UTC

# Line 582 | Line 582 | namespace OpenMD {
582          bool update_nlist = fDecomp_->checkNeighborList();
583          if (update_nlist)
584            neighborList = fDecomp_->buildNeighborList();
585 <      }      
586 <        
585 >      }            
586 >
587        for (vector<pair<int, int> >::iterator it = neighborList.begin();
588               it != neighborList.end(); ++it) {
589                  
# Line 618 | Line 618 | namespace OpenMD {
618              for (vector<int>::iterator jb = atomListColumn.begin();
619                   jb != atomListColumn.end(); ++jb) {              
620                atom2 = (*jb);
621 <            
621 >
622                if (!fDecomp_->skipAtomPair(atom1, atom2)) {
623                  vpair = 0.0;
624                  workPot = 0.0;
# Line 640 | Line 640 | namespace OpenMD {
640                    idat.d = &d;
641                    idat.r2 = &r2;
642                  }
643 <                
643 >              
644                  r = sqrt( *(idat.r2) );
645                  idat.rij = &r;
646                
# Line 649 | Line 649 | namespace OpenMD {
649                  } else {
650                    interactionMan_->doPair(idat);
651                    fDecomp_->unpackInteractionData(idat, atom1, atom2);
652 +
653                    vij += vpair;
654                    fij += f1;
655                    tau -= outProduct( *(idat.d), f1);

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