ICODE-ADC/lammps
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small tweaks

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This commit is contained in:
Axel Kohlmeyer
2024-06-09 12:03:40 -04:00
parent f442cb4f65
commit 325350dce4
4 changed files with 18 additions and 15 deletions
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4
src/npair_skip.cpp
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@ -74,7 +74,7 @@ void NPairSkipTemp<TRIM>::build(NeighList *list)
for (ii = 0; ii < num_skip; ii++) {
i = ilist_skip[ii];
itype = type[i];
if (!molskip && iskip[itype]) continue;
if (TRIM) {
@ -97,7 +97,7 @@ void NPairSkipTemp<TRIM>::build(NeighList *list)
if (!molskip && ijskip[itype][type[j]]) continue;
if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue;
if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue;
if (TRIM) {
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];