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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 1749 by gezelter, Thu Jun 7 02:47:21 2012 UTC vs.
Revision 1756 by gezelter, Mon Jun 18 18:23:20 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 703 | Line 704 | namespace OpenMD {
704            
705            in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr,
706                                                       rgrp);
707 +
708            atomListRow = fDecomp_->getAtomsInGroupRow(cg1);
709            atomListColumn = fDecomp_->getAtomsInGroupColumn(cg2);
710  
# Line 717 | Line 719 | namespace OpenMD {
719                   jb != atomListColumn.end(); ++jb) {              
720                atom2 = (*jb);
721  
722 <              if (!fDecomp_->skipAtomPair(atom1, atom2)) {
722 >              if (!fDecomp_->skipAtomPair(atom1, atom2, cg1, cg2)) {
723 >
724                  vpair = 0.0;
725                  workPot = 0.0;
726                  f1 = V3Zero;
# Line 841 | Line 844 | namespace OpenMD {
844        }
845      }
846      
847 +    // collects pairwise information
848      fDecomp_->collectData();
849          
850      if (info_->requiresSelfCorrection()) {
851 <
848 <      for (int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {          
851 >      for (int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
852          fDecomp_->fillSelfData(sdat, atom1);
853          interactionMan_->doSelfCorrection(sdat);
854        }
852 –
855      }
856  
857 +    // collects single-atom information
858 +    fDecomp_->collectSelfData();
859 +
860      longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
861        *(fDecomp_->getPairwisePotential());
862  
# Line 883 | Line 888 | namespace OpenMD {
888      }
889      
890   #ifdef IS_MPI
886 –
891      MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, stressTensor.getArrayPointer(), 9,
892                                MPI::REALTYPE, MPI::SUM);
893   #endif

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