ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/brains/ForceManager.cpp
(Generate patch)

Comparing branches/development/src/brains/ForceManager.cpp (file contents):
Revision 1764 by gezelter, Tue Jul 3 18:32:27 2012 UTC vs.
Revision 1767 by gezelter, Fri Jul 6 22:01:58 2012 UTC

# Line 675 | Line 675 | namespace OpenMD {
675      InteractionData idat;
676      SelfData sdat;
677      RealType mf;
678 –    RealType lrPot;
678      RealType vpair;
679      RealType dVdFQ1(0.0);
680      RealType dVdFQ2(0.0);
# Line 869 | Line 868 | namespace OpenMD {
868  
869            fDecomp_->collectIntermediateData();
870  
871 <          for (int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
871 >          for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
872              fDecomp_->fillSelfData(sdat, atom1);
873              interactionMan_->doPreForce(sdat);
874            }
# Line 884 | Line 883 | namespace OpenMD {
883      fDecomp_->collectData();
884          
885      if (info_->requiresSelfCorrection()) {
886 <      for (int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
886 >      for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
887          fDecomp_->fillSelfData(sdat, atom1);
888          interactionMan_->doSelfCorrection(sdat);
889        }
# Line 897 | Line 896 | namespace OpenMD {
896        *(fDecomp_->getPairwisePotential());
897  
898      curSnapshot->setLongRangePotential(longRangePotential);
900 –
901 –    // lrPot = longRangePotential.sum();
902 –
903 –    // //store the long range potential  
904 –    // curSnapshot->setLongRangePotential(lrPot);
899      
900      curSnapshot->setExcludedPotentials(*(fDecomp_->getExcludedSelfPotential()) +
901                                           *(fDecomp_->getExcludedPotential()));

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines