| # | Line 819 | Line 819 | namespace OpenMD { | |
|---|---|---|
| 819 | fij += fg; | |
| 820 | ||
| 821 | if (atomListRow.size() == 1 && atomListColumn.size() == 1) { | |
| 822 | < | stressTensor -= outProduct( *(idat.d), fg); |
| 823 | < | if (doHeatFlux_) |
| 824 | < | fDecomp_->addToHeatFlux(*(idat.d) * dot(fg, vel2)); |
| 825 | < | |
| 822 | > | if (!fDecomp_->skipAtomPair(atomListRow[0], |
| 823 | > | atomListColumn[0], |
| 824 | > | cg1, cg2)) { |
| 825 | > | stressTensor -= outProduct( *(idat.d), fg); |
| 826 | > | if (doHeatFlux_) |
| 827 | > | fDecomp_->addToHeatFlux(*(idat.d) * dot(fg, vel2)); |
| 828 | > | } |
| 829 | } | |
| 830 | ||
| 831 | for (ia = atomListRow.begin(); | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |