ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/parallel/ForceMatrixDecomposition.cpp
(Generate patch)

Comparing branches/development/src/parallel/ForceMatrixDecomposition.cpp (file contents):
Revision 1583 by gezelter, Thu Jun 16 22:00:08 2011 UTC vs.
Revision 1584 by gezelter, Fri Jun 17 20:16:35 2011 UTC

# Line 66 | Line 66 | namespace OpenMD {
66      cgLocalToGlobal = info_->getGlobalGroupIndices();
67      vector<int> globalGroupMembership = info_->getGlobalGroupMembership();
68      massFactors = info_->getMassFactors();
69 +
70      PairList excludes = info_->getExcludedInteractions();
71      PairList oneTwo = info_->getOneTwoInteractions();
72      PairList oneThree = info_->getOneThreeInteractions();
# Line 690 | Line 691 | namespace OpenMD {
691   #ifdef IS_MPI
692      return massFactorsRow[atom1];
693   #else
694 +    cerr << "mfs = " << massFactors.size() << " atom1 = " << atom1 << "\n";
695      return massFactors[atom1];
696   #endif
697    }
# Line 881 | Line 883 | namespace OpenMD {
883  
884    void ForceMatrixDecomposition::fillSkipData(InteractionData &idat,
885                                                int atom1, int atom2) {
884 –    // Still Missing:: skippedCharge fill must be added to DataStorage
886   #ifdef IS_MPI
887      idat.atypes = make_pair( ff_->getAtomType(identsRow[atom1]),
888                               ff_->getAtomType(identsCol[atom2]) );
# Line 890 | Line 891 | namespace OpenMD {
891        idat.eFrame1 = &(atomRowData.electroFrame[atom1]);
892        idat.eFrame2 = &(atomColData.electroFrame[atom2]);
893      }
894 +
895      if (storageLayout_ & DataStorage::dslTorque) {
896        idat.t1 = &(atomRowData.torque[atom1]);
897        idat.t2 = &(atomColData.torque[atom2]);
898      }
899 +
900 +    if (storageLayout_ & DataStorage::dslSkippedCharge) {
901 +      idat.skippedCharge1 = &(atomRowData.skippedCharge[atom1]);
902 +      idat.skippedCharge2 = &(atomColData.skippedCharge[atom2]);
903 +    }
904   #else
905      idat.atypes = make_pair( ff_->getAtomType(idents[atom1]),
906                               ff_->getAtomType(idents[atom2]) );
# Line 902 | Line 909 | namespace OpenMD {
909        idat.eFrame1 = &(snap_->atomData.electroFrame[atom1]);
910        idat.eFrame2 = &(snap_->atomData.electroFrame[atom2]);
911      }
912 +
913      if (storageLayout_ & DataStorage::dslTorque) {
914        idat.t1 = &(snap_->atomData.torque[atom1]);
915        idat.t2 = &(snap_->atomData.torque[atom2]);
916      }
917 +
918 +    if (storageLayout_ & DataStorage::dslSkippedCharge) {
919 +      idat.skippedCharge1 = &(snap_->atomData.skippedCharge[atom1]);
920 +      idat.skippedCharge2 = &(snap_->atomData.skippedCharge[atom2]);
921 +    }
922   #endif    
923    }
924  

Diff Legend

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