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improve error message

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This commit is contained in:
Axel Kohlmeyer
2021-08-19 11:08:04 -04:00
parent 7046b75861
commit 8aeaa82909
1 changed files with 5 additions and 6 deletions
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11
src/pair_hybrid.cpp
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@ -581,18 +581,17 @@ void PairHybrid::init_style()
for (i = 1; i < 4; ++i) { for (i = 1; i < 4; ++i) {
if (((force->special_lj[i] == 0.0) || (force->special_lj[i] == 1.0)) if (((force->special_lj[i] == 0.0) || (force->special_lj[i] == 1.0))
&& (force->special_lj[i] != special_lj[istyle][i])) && (force->special_lj[i] != special_lj[istyle][i]))
error->all(FLERR,"Pair_modify special setting for pair hybrid " error->all(FLERR,"Pair_modify special lj 1-{} setting for pair hybrid substyle {} "
"incompatible with global special_bonds setting"); "incompatible with global special_bonds setting", i+1, keywords[istyle]);
} }
} }
if (special_coul[istyle]) { if (special_coul[istyle]) {
for (i = 1; i < 4; ++i) { for (i = 1; i < 4; ++i) {
if (((force->special_coul[i] == 0.0) if (((force->special_coul[i] == 0.0) || (force->special_coul[i] == 1.0))
|| (force->special_coul[i] == 1.0))
&& (force->special_coul[i] != special_coul[istyle][i])) && (force->special_coul[i] != special_coul[istyle][i]))
error->all(FLERR,"Pair_modify special setting for pair hybrid " error->all(FLERR,"Pair_modify special coul 1-{} setting for pair hybrid substyle {} "
"incompatible with global special_bonds setting"); "incompatible with global special_bonds setting", i+1, keywords[istyle]);
} }
} }
} }