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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 1915 by gezelter, Mon Jul 29 17:55:17 2013 UTC vs.
Revision 1924 by gezelter, Mon Aug 5 21:46:11 2013 UTC

# Line 665 | Line 665 | namespace OpenMD {
665      Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
666      DataStorage* config = &(curSnapshot->atomData);
667      DataStorage* cgConfig = &(curSnapshot->cgData);
668 +
669  
670      //calculate the center of mass of cutoff group
671  
# Line 709 | Line 710 | namespace OpenMD {
710      RealType dVdFQ1(0.0);
711      RealType dVdFQ2(0.0);
712      potVec longRangePotential(0.0);
713 +    potVec reciprocalPotential(0.0);
714      potVec workPot(0.0);
715      potVec exPot(0.0);
716      Vector3d eField1(0.0);
# Line 769 | Line 771 | namespace OpenMD {
771          rgrpsq = d_grp.lengthSquare();
772  
773          if (rgrpsq < rCutSq) {
772 –
774            if (iLoop == PAIR_LOOP) {
775              vij = 0.0;
776              fij.zero();
# Line 826 | Line 827 | namespace OpenMD {
827                
828                  r = sqrt( *(idat.r2) );
829                  idat.rij = &r;
830 <              
830 >
831                  if (iLoop == PREPAIR_LOOP) {
832                    interactionMan_->doPrePair(idat);
833                  } else {
# Line 926 | Line 927 | namespace OpenMD {
927      // collects pairwise information
928      fDecomp_->collectData();
929      if (cutoffMethod_ == EWALD_FULL) {
930 <      interactionMan_->doReciprocalSpaceSum();
930 >      interactionMan_->doReciprocalSpaceSum(reciprocalPotential);
931      }
932          
933      if (info_->requiresSelfCorrection()) {
# Line 940 | Line 941 | namespace OpenMD {
941      fDecomp_->collectSelfData();
942  
943      longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
944 <      *(fDecomp_->getPairwisePotential());
944 >      *(fDecomp_->getPairwisePotential()) + reciprocalPotential;
945  
946      curSnapshot->setLongRangePotential(longRangePotential);
947      
# Line 949 | Line 950 | namespace OpenMD {
950  
951    }
952  
952 –  
953    void ForceManager::postCalculation() {
954  
955      vector<Perturbation*>::iterator pi;

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