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Fix the typestr replacement with arg issue

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This commit is contained in:
Yaser Afshar
2023-03-27 19:23:29 -07:00
parent 7460cc682d
commit cbcba31d47
2 changed files with 16 additions and 24 deletions
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11
src/atom.cpp
View File

@ -1944,23 +1944,22 @@ void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg)
error->all(file,line, "Cannot set per-type atom mass for atom style {}", atom_style);
char *typestr = utils::expand_type(file, line, arg[0], Atom::ATOM, lmp);
if (typestr) arg[0] = typestr;
const std::string str = typestr ? typestr : arg[0];
delete[] typestr;
int lo, hi;
utils::bounds(file, line, arg[0], 1, ntypes, lo, hi, error);
utils::bounds(file, line, str, 1, ntypes, lo, hi, error);
if ((lo < 1) || (hi > ntypes))
error->all(file, line, "Invalid atom type {} for atom mass", arg[0]);
error->all(file, line, "Invalid atom type {} for atom mass", str);
const double value = utils::numeric(FLERR, arg[1], false, lmp);
if (value <= 0.0)
error->all(file, line, "Invalid atom mass value {} for type {}", value, arg[0]);
error->all(file, line, "Invalid atom mass value {} for type {}", value, str);
for (int itype = lo; itype <= hi; itype++) {
mass[itype] = value;
mass_setflag[itype] = 1;
}
delete[] typestr;
}
/* ----------------------------------------------------------------------

29
src/set.cpp
View File

@ -95,8 +95,7 @@ void Set::command(int narg, char **arg)
if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
else {
char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp);
if (typestr) arg[iarg+1] = typestr;
ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp);
delete[] typestr;
}
set(TYPE);
@ -105,11 +104,11 @@ void Set::command(int narg, char **arg)
} else if (strcmp(arg[iarg],"type/fraction") == 0) {
if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/fraction", error);
char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp);
if (typestr) arg[iarg+1] = typestr;
newtype = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp);
delete[] typestr;
newtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
fraction = utils::numeric(FLERR,arg[iarg+2],false,lmp);
ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
delete[] typestr;
if (newtype <= 0 || newtype > atom->ntypes)
error->all(FLERR,"Invalid type value {} in set type/fraction command", newtype);
if (fraction < 0.0 || fraction > 1.0)
@ -122,11 +121,10 @@ void Set::command(int narg, char **arg)
} else if (strcmp(arg[iarg],"type/ratio") == 0) {
if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/ratio", error);
char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp);
if (typestr) arg[iarg+1] = typestr;
newtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
newtype = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp);
delete[] typestr;
fraction = utils::numeric(FLERR,arg[iarg+2],false,lmp);
ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
delete[] typestr;
if (newtype <= 0 || newtype > atom->ntypes)
error->all(FLERR,"Invalid type value {} in set type/ratio command", newtype);
if (fraction < 0.0 || fraction > 1.0)
@ -139,11 +137,10 @@ void Set::command(int narg, char **arg)
} else if (strcmp(arg[iarg],"type/subset") == 0) {
if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/subset", error);
char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp);
if (typestr) arg[iarg+1] = typestr;
newtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
newtype = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp);
delete[] typestr;
nsubset = utils::bnumeric(FLERR,arg[iarg+2],false,lmp);
ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
delete[] typestr;
if (newtype <= 0 || newtype > atom->ntypes)
error->all(FLERR,"Invalid type value {} in set type/subset command", newtype);
if (nsubset < 0)
@ -492,8 +489,7 @@ void Set::command(int narg, char **arg)
} else if (strcmp(arg[iarg],"bond") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set bond", error);
char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::BOND,lmp);
if (typestr) arg[iarg+1] = typestr;
ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp);
delete[] typestr;
if (atom->avec->bonds_allow == 0)
error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
@ -505,8 +501,7 @@ void Set::command(int narg, char **arg)
} else if (strcmp(arg[iarg],"angle") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set angle", error);
char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ANGLE,lmp);
if (typestr) arg[iarg+1] = typestr;
ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp);
delete[] typestr;
if (atom->avec->angles_allow == 0)
error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
@ -518,8 +513,7 @@ void Set::command(int narg, char **arg)
} else if (strcmp(arg[iarg],"dihedral") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set dihedral", error);
char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::DIHEDRAL,lmp);
if (typestr) arg[iarg+1] = typestr;
ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp);
delete[] typestr;
if (atom->avec->dihedrals_allow == 0)
error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
@ -531,8 +525,7 @@ void Set::command(int narg, char **arg)
} else if (strcmp(arg[iarg],"improper") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set improper", error);
char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::IMPROPER,lmp);
if (typestr) arg[iarg+1] = typestr;
ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp);
delete[] typestr;
if (atom->avec->impropers_allow == 0)
error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());