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minor efficiency correction

This commit is contained in:
Jacob Gissinger 2020-05-27 23:32:55 -06:00
parent 18320ded89
commit db13dff499
1 changed files with 3 additions and 4 deletions
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7
src/USER-REACTION/fix_bond_react.cpp
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@ -1929,11 +1929,10 @@ void FixBondReact::get_IDcoords(int mode, int myID, double *center)
if (onemol->fragmentmask[myID][i]) { if (onemol->fragmentmask[myID][i]) {
if (iref == -1) if (iref == -1)
iref = atom->map(glove[i][1]); iref = atom->map(glove[i][1]);
for (int j = 0; j < 3; j++) { iatom = atom->map(glove[i][1]);
iatom = atom->map(glove[i][1]); iatom = domain->closest_image(iref,iatom);
iatom = domain->closest_image(iref,iatom); for (int j = 0; j < 3; j++)
center[j] += x[iatom][j]; center[j] += x[iatom][j];
}
nfragatoms++; nfragatoms++;
} }
} }