# | Line 776 | Line 776 | namespace OpenMD { | |
---|---|---|
776 | } | |
777 | ||
778 | // filling interaction blocks with pointers | |
779 | < | void ForceMatrixDecomposition::fillInteractionData(InteractionData idat, |
779 | > | void ForceMatrixDecomposition::fillInteractionData(InteractionData &idat, |
780 | int atom1, int atom2) { | |
781 | #ifdef IS_MPI | |
782 | ||
# | Line 862 | Line 862 | namespace OpenMD { | |
862 | } | |
863 | ||
864 | ||
865 | < | void ForceMatrixDecomposition::unpackInteractionData(InteractionData idat, int atom1, int atom2) { |
865 | > | void ForceMatrixDecomposition::unpackInteractionData(InteractionData &idat, int atom1, int atom2) { |
866 | #ifdef IS_MPI | |
867 | pot_row[atom1] += 0.5 * *(idat.pot); | |
868 | pot_col[atom2] += 0.5 * *(idat.pot); | |
# | Line 879 | Line 879 | namespace OpenMD { | |
879 | } | |
880 | ||
881 | ||
882 | < | void ForceMatrixDecomposition::fillSkipData(InteractionData idat, |
882 | > | void ForceMatrixDecomposition::fillSkipData(InteractionData &idat, |
883 | int atom1, int atom2) { | |
884 | #ifdef IS_MPI | |
885 | idat.atypes = make_pair( ff_->getAtomType(identsRow[atom1]), | |
# | Line 943 | Line 943 | namespace OpenMD { | |
943 | int cellIndex; | |
944 | int nCtot = nCells_.x() * nCells_.y() * nCells_.z(); | |
945 | ||
946 | – | cerr << "flag1\n"; |
946 | #ifdef IS_MPI | |
947 | cellListRow_.resize(nCtot); | |
948 | cellListCol_.resize(nCtot); | |
949 | #else | |
950 | cellList_.resize(nCtot); | |
951 | #endif | |
952 | < | cerr << "flag2\n"; |
952 | > | |
953 | #ifdef IS_MPI | |
954 | for (int i = 0; i < nGroupsInRow_; i++) { | |
955 | rs = cgRowData.position[i]; |
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