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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 1794 by gezelter, Thu Sep 6 19:44:06 2012 UTC vs.
Revision 1847 by gezelter, Thu Jan 31 17:57:07 2013 UTC

# Line 44 | Line 44
44   * @file ForceManager.cpp
45   * @author tlin
46   * @date 11/09/2004
47 – * @time 10:39am
47   * @version 1.0
48   */
49  
# Line 746 | Line 745 | namespace OpenMD {
745            if (iLoop == PAIR_LOOP) {
746              vij = 0.0;
747              fij = V3Zero;
748 +            eField1 = V3Zero;
749 +            eField2 = V3Zero;
750            }
751            
752            in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr,
# Line 820 | Line 821 | namespace OpenMD {
821                fij += fg;
822  
823                if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
824 <                stressTensor -= outProduct( *(idat.d), fg);
825 <                if (doHeatFlux_)
826 <                  fDecomp_->addToHeatFlux(*(idat.d) * dot(fg, vel2));
827 <                
824 >                if (!fDecomp_->skipAtomPair(atomListRow[0],
825 >                                            atomListColumn[0],
826 >                                            cg1, cg2)) {
827 >                  stressTensor -= outProduct( *(idat.d), fg);
828 >                  if (doHeatFlux_)
829 >                    fDecomp_->addToHeatFlux(*(idat.d) * dot(fg, vel2));
830 >                }                
831                }
832            
833                for (ia = atomListRow.begin();

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