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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 1895 by gezelter, Mon Jul 1 21:09:37 2013 UTC vs.
Revision 1896 by gezelter, Tue Jul 2 20:02:31 2013 UTC

# Line 695 | Line 695 | namespace OpenMD {
695      RealType vij;
696      Vector3d fij, fg, f1;
697      tuple3<RealType, RealType, RealType> cuts;
698 <    RealType rCutSq;
698 >    RealType rCut, rCutSq, rListSq;
699      bool in_switching_region;
700      RealType sw, dswdr, swderiv;
701      vector<int> atomListColumn, atomListRow;
# Line 714 | Line 714 | namespace OpenMD {
714  
715      int loopStart, loopEnd;
716      
717 +    idat.rcut = &rCut;
718      idat.vdwMult = &vdwMult;
719      idat.electroMult = &electroMult;
720      idat.pot = &workPot;
# Line 756 | Line 757 | namespace OpenMD {
757          cg1 = (*it).first;
758          cg2 = (*it).second;
759          
760 <        cuts = fDecomp_->getGroupCutoffs(cg1, cg2);
760 >        fDecomp_->getGroupCutoffs(cg1, cg2, rCut, rCutSq, rListSq);
761  
762          d_grp  = fDecomp_->getIntergroupVector(cg1, cg2);
763  
764          // already wrapped in the getIntergroupVector call:
765          // curSnapshot->wrapVector(d_grp);        
766          rgrpsq = d_grp.lengthSquare();
766 –        rCutSq = cuts.second;
767  
768          if (rgrpsq < rCutSq) {
769 <          idat.rcut = &cuts.first;
769 >
770            if (iLoop == PAIR_LOOP) {
771              vij = 0.0;
772              fij.zero();

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