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only check for consistent cutoff and return it when flagged as kspace compatible

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Axel Kohlmeyer
2020-06-27 10:19:57 -04:00
parent 66271448ae
commit 9afbc71802
1 changed files with 11 additions and 7 deletions
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18
src/pair_table.cpp
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@ -1033,11 +1033,15 @@ void *PairTable::extract(const char *str, int &dim)
if (strcmp(str,"cut_coul") != 0) return NULL;
if (ntables == 0) error->all(FLERR,"All pair coeffs are not set");
double cut_coul = tables[0].cut;
for (int m = 1; m < ntables; m++)
if (tables[m].cut != cut_coul)
error->all(FLERR,
"Pair table cutoffs must all be equal to use with KSpace");
dim = 0;
return &tables[0].cut;
// only check for cutoff consistency if claiming to be KSpace compatible
if (ewaldflag || pppmflag || msmflag || dispersionflag || tip4pflag) {
double cut_coul = tables[0].cut;
for (int m = 1; m < ntables; m++)
if (tables[m].cut != cut_coul)
error->all(FLERR,
"Pair table cutoffs must all be equal to use with KSpace");
dim = 0;
return &tables[0].cut;
} else return NULL;
}