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also, relax I <= J requirement for pair_coeff, as 'required' by type labels
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jrgissing
2021-01-30 21:22:49 -05:00
parent e3a6afe1ab
commit 2ee6e8f582
9 changed files with 126 additions and 45 deletions
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src/label_map.cpp
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@ -106,7 +106,7 @@ void LabelMap::modify_lmap(int narg, char **arg)
itype = utils::inumeric(FLERR,arg[iarg++],false,lmp);
charlabel = arg[iarg++];
if (itype > ntypes) error->all(FLERR,"Topology type exceeds system topology type");
if (!isalpha(charlabel[0])) error->all(FLERR,"Type labels must begin with a letter");
if (isdigit(charlabel[0])) error->all(FLERR,"Type labels must begin with a letter");
(*labels)[itype-1] = charlabel;
}
}