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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 1924 by gezelter, Mon Aug 5 21:46:11 2013 UTC vs.
Revision 1925 by gezelter, Wed Aug 7 15:24:16 2013 UTC

# Line 710 | Line 710 | namespace OpenMD {
710      RealType dVdFQ1(0.0);
711      RealType dVdFQ2(0.0);
712      potVec longRangePotential(0.0);
713 <    potVec reciprocalPotential(0.0);
713 >    RealType reciprocalPotential(0.0);
714      potVec workPot(0.0);
715      potVec exPot(0.0);
716      Vector3d eField1(0.0);
# Line 928 | Line 928 | namespace OpenMD {
928      fDecomp_->collectData();
929      if (cutoffMethod_ == EWALD_FULL) {
930        interactionMan_->doReciprocalSpaceSum(reciprocalPotential);
931 +
932 +      curSnapshot->setReciprocalPotential(reciprocalPotential);
933      }
934          
935      if (info_->requiresSelfCorrection()) {
# Line 941 | Line 943 | namespace OpenMD {
943      fDecomp_->collectSelfData();
944  
945      longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
946 <      *(fDecomp_->getPairwisePotential()) + reciprocalPotential;
946 >      *(fDecomp_->getPairwisePotential());
947  
948      curSnapshot->setLongRangePotential(longRangePotential);
949      

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