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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 1733 by jmichalk, Tue Jun 5 17:48:40 2012 UTC

# Line 644 | Line 644 | namespace OpenMD {
644      RealType mf;
645      RealType lrPot;
646      RealType vpair;
647 +    RealType dVdFQ1(0.0);
648 +    RealType dVdFQ2(0.0);
649      potVec longRangePotential(0.0);
650      potVec workPot(0.0);
651      vector<int>::iterator ia, jb;
# Line 655 | Line 657 | namespace OpenMD {
657      idat.pot = &workPot;
658      sdat.pot = fDecomp_->getEmbeddingPotential();
659      idat.vpair = &vpair;
660 +    idat.dVdFQ1 = &dVdFQ1;
661 +    idat.dVdFQ2 = &dVdFQ2;
662      idat.f1 = &f1;
663      idat.sw = &sw;
664      idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
# Line 719 | Line 723 | namespace OpenMD {
723                  vpair = 0.0;
724                  workPot = 0.0;
725                  f1 = V3Zero;
726 +                dVdFQ1 = 0.0;
727 +                dVdFQ2 = 0.0;
728  
729                  fDecomp_->fillInteractionData(idat, atom1, atom2);
730                  

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