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root/OpenMD/branches/development/src/parallel/ForceMatrixDecomposition.cpp
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Comparing branches/development/src/parallel/ForceMatrixDecomposition.cpp (file contents):
Revision 1798 by gezelter, Thu Sep 13 14:10:11 2012 UTC vs.
Revision 1825 by gezelter, Wed Jan 9 19:27:52 2013 UTC

# Line 686 | Line 686 | namespace OpenMD {
686        
687        int n = snap_->atomData.electricField.size();
688        vector<Vector3d> field_tmp(n, V3Zero);
689 <      AtomPlanVectorColumn->scatter(atomColData.electricField, field_tmp);
689 >      AtomPlanVectorColumn->scatter(atomColData.electricField,
690 >                                    field_tmp);
691        for (int i = 0; i < n; i++)
692          snap_->atomData.electricField[i] += field_tmp[i];
693      }
# Line 1186 | Line 1187 | namespace OpenMD {
1187        idat.A2 = &(snap_->atomData.aMat[atom2]);
1188      }
1189  
1190 +    RealType ct = dot(idat.A1->getColumn(2), idat.A2->getColumn(2));
1191 +
1192      if (storageLayout_ & DataStorage::dslTorque) {
1193        idat.t1 = &(snap_->atomData.torque[atom1]);
1194        idat.t2 = &(snap_->atomData.torque[atom2]);
# Line 1305 | Line 1308 | namespace OpenMD {
1308   #endif
1309  
1310      RealType rList_ = (largestRcut_ + skinThickness_);
1308 –    RealType rl2 = rList_ * rList_;
1311      Snapshot* snap_ = sman_->getCurrentSnapshot();
1312      Mat3x3d Hmat = snap_->getHmat();
1313      Vector3d Hx = Hmat.getColumn(0);

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