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consistently allow comments in molecule file section headers

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This commit is contained in:
Axel Kohlmeyer
2021-01-11 16:12:31 -05:00
parent 102a6eba79
commit db2eefae5c
1 changed files with 4 additions and 3 deletions
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7
src/molecule.cpp
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@ -610,7 +610,8 @@ void Molecule::read(int flag)
dbodyflag = 1;
body(flag,1,line);
} else error->one(FLERR,"Unknown section in molecule file");
} else error->one(FLERR,fmt::format("Unknown section '{}' in molecule "
"file", keyword));
parse_keyword(1,line,keyword);
}
@ -2004,10 +2005,10 @@ void Molecule::parse_keyword(int flag, char *line, char *keyword)
MPI_Bcast(line,n,MPI_CHAR,0,world);
}
// copy non-whitespace portion of line into keyword
// copy non-whitespace and non-comment portion of line into keyword
int start = strspn(line," \t\n\r");
int stop = strlen(line) - 1;
int stop = strcspn(line,"#") - 1;
while (line[stop] == ' ' || line[stop] == '\t'
|| line[stop] == '\n' || line[stop] == '\r') stop--;
line[stop+1] = '\0';