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improve errors for atom_modify

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This commit is contained in:
Axel Kohlmeyer
2025-02-18 00:40:41 -05:00
parent 9be6b5a05b
commit 816fb83d1a
1 changed files with 10 additions and 8 deletions
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18
src/atom.cpp
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@ -767,7 +767,7 @@ void Atom::init()
if (firstgroupname) {
firstgroup = group->find(firstgroupname);
if (firstgroup < 0)
error->all(FLERR,"Could not find atom_modify first group ID {}", firstgroupname);
error->all(FLERR, Error::NOLASTLINE, "Could not find atom_modify first group ID {}", firstgroupname);
} else firstgroup = -1;
// init AtomVec
@ -830,21 +830,23 @@ void Atom::modify_params(int narg, char **arg)
if (narg == 0) utils::missing_cmd_args(FLERR, "atom_modify", error);
int iarg = 0;
int idx;
while (iarg < narg) {
idx = iarg ? iarg : Error::ARGZERO;
if (strcmp(arg[iarg],"id") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "atom_modify id", error);
if (domain->box_exist)
error->all(FLERR,"Atom_modify id command after simulation box is defined");
error->all(FLERR, idx, "Atom_modify id command after simulation box is defined");
tag_enable = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"map") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "atom_modify map", error);
if (domain->box_exist)
error->all(FLERR,"Atom_modify map command after simulation box is defined");
error->all(FLERR, idx, "Atom_modify map command after simulation box is defined");
if (strcmp(arg[iarg+1],"array") == 0) map_user = MAP_ARRAY;
else if (strcmp(arg[iarg+1],"hash") == 0) map_user = MAP_HASH;
else if (strcmp(arg[iarg+1],"yes") == 0) map_user = MAP_YES;
else error->all(FLERR,"Illegal atom_modify map command argument {}", arg[iarg+1]);
else error->all(FLERR, iarg + 1, "Illegal atom_modify map command argument {}", arg[iarg+1]);
map_style = map_user;
iarg += 2;
} else if (strcmp(arg[iarg],"first") == 0) {
@ -861,12 +863,12 @@ void Atom::modify_params(int narg, char **arg)
if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "atom_modify sort", error);
sortfreq = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
userbinsize = utils::numeric(FLERR,arg[iarg+2],false,lmp);
if (sortfreq < 0) error->all(FLERR,"Illegal atom_modify sort frequency {}", sortfreq);
if (userbinsize < 0.0) error->all(FLERR,"Illegal atom_modify sort bin size {}", userbinsize);
if (sortfreq < 0) error->all(FLERR, iarg + 1, "Illegal atom_modify sort frequency {}", sortfreq);
if (userbinsize < 0.0) error->all(FLERR, iarg + 2, "Illegal atom_modify sort bin size {}", userbinsize);
if ((sortfreq >= 0) && firstgroupname)
error->all(FLERR,"Atom_modify sort and first options cannot be used together");
error->all(FLERR, idx, "Atom_modify sort and first options cannot be used together");
iarg += 3;
} else error->all(FLERR,"Illegal atom_modify command argument: {}", arg[iarg]);
} else error->all(FLERR, idx, "Illegal atom_modify command argument: {}", arg[iarg]);
}
}