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expand_type_int: optional flag to check types

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verifying type could probably be default, except for historical reasons
would involve removing redundant checks after calling routine
This commit is contained in:
Jacob Gissinger
2024-08-18 22:39:01 -06:00
parent 7ecdea20eb
commit 1afa56e0da
10 changed files with 61 additions and 35 deletions
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35
src/utils.cpp
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@ -995,17 +995,42 @@ char *utils::expand_type(const char *file, int line, const std::string &str, int
/* -------------------------------------------------------------------------
Expand type string to integer-valued numeric type from labelmap.
Not guaranteed to return a valid type.
For example, type <= 0 or type > Ntypes is checked in calling routine.
Not guaranteed to return a valid type if param verify = 0 (default)
In this case, type <= 0 or type > Ntypes should be checked in calling routine.
------------------------------------------------------------------------- */
int utils::expand_type_int(const char *file, int line, const std::string &str, int mode,
LAMMPS *lmp)
LAMMPS *lmp, int verify)
{
char *typestr = expand_type(file, line, str, mode, lmp);
int out = inumeric(file, line, typestr ? typestr : str, false, lmp);
int type = inumeric(file, line, typestr ? typestr : str, false, lmp);
if (verify) {
int errorflag = 0;
if (type <= 0) errorflag = 1;
int nmax;
switch (mode) {
case Atom::ATOM:
nmax = lmp->atom->ntypes;
break;
case Atom::BOND:
nmax = lmp->atom->nbondtypes;
break;
case Atom::ANGLE:
nmax = lmp->atom->nangletypes;
break;
case Atom::DIHEDRAL:
nmax = lmp->atom->ndihedraltypes;
break;
case Atom::IMPROPER:
nmax = lmp->atom->nimpropertypes;
break;
}
if (type > nmax) errorflag = 1;
if (errorflag) lmp->error->all(file, line, "{} type {} is out of bounds ({}-{})",
labeltypes[mode], type, 1, nmax);
}
delete[] typestr;
return out;
return type;
}
/* ----------------------------------------------------------------------