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detect and warn about unknown header keywords (instead of error out on an empty line)

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This commit is contained in:
Axel Kohlmeyer
2021-03-02 15:53:17 -05:00
parent e3942a0d48
commit d6dbdfdbe6
1 changed files with 9 additions and 3 deletions
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12
src/molecule.cpp
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@ -480,10 +480,16 @@ void Molecule::read(int flag)
nibody = values.next_int();
ndbody = values.next_int();
nwant = 3;
} else break;
} else {
// unknown header keyword
if (utils::strmatch(text,"^\\d+\\s+\\S+")) {
values.next_int();
auto keyword = values.next_string();
error->one(FLERR,fmt::format("Invalid header keyword: {}",keyword));
} else break;
}
if (nmatch != nwant)
error->one(FLERR,"Invalid header in molecule file");
error->one(FLERR,"Invalid header line format in molecule file");
} catch (TokenizerException &e) {
error->one(FLERR, fmt::format("Invalid header in molecule file\n"
"{}", e.what()));