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improve error messages

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This commit is contained in:
Axel Kohlmeyer
2022-04-22 08:31:53 -04:00
parent dc4752ef63
commit 6d56629660
1 changed files with 42 additions and 40 deletions
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58
src/atom.cpp
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@ -604,7 +604,7 @@ void Atom::add_peratom_change_columns(const char *name, int cols)
return;
}
}
error->all(FLERR,"Could not find name of peratom array for column change");
error->all(FLERR,"Could not find name {} of peratom array for column change", name);
}
/* ----------------------------------------------------------------------
@ -775,7 +775,7 @@ void Atom::init()
if (firstgroupname) {
firstgroup = group->find(firstgroupname);
if (firstgroup < 0)
error->all(FLERR,"Could not find atom_modify first group ID");
error->all(FLERR,"Could not find atom_modify first group ID {}", firstgroupname);
} else firstgroup = -1;
// init AtomVec
@ -818,28 +818,28 @@ AtomVec *Atom::style_match(const char *style)
void Atom::modify_params(int narg, char **arg)
{
if (narg == 0) error->all(FLERR,"Illegal atom_modify command");
if (narg == 0) utils::missing_cmd_args(FLERR, "atom_modify", error);
int iarg = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"id") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal atom_modify command");
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");
tag_enable = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"map") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal atom_modify command");
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");
if (strcmp(arg[iarg+1],"array") == 0) map_user = 1;
else if (strcmp(arg[iarg+1],"hash") == 0) map_user = 2;
else if (strcmp(arg[iarg+1],"yes") == 0) map_user = 3;
else error->all(FLERR,"Illegal atom_modify command");
else error->all(FLERR,"Illegal atom_modify map command argument {}", arg[iarg+1]);
map_style = map_user;
iarg += 2;
} else if (strcmp(arg[iarg],"first") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal atom_modify command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "atom_modify first", error);
if (strcmp(arg[iarg+1],"all") == 0) {
delete[] firstgroupname;
firstgroupname = nullptr;
@ -849,16 +849,15 @@ void Atom::modify_params(int narg, char **arg)
}
iarg += 2;
} else if (strcmp(arg[iarg],"sort") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal atom_modify command");
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 || userbinsize < 0.0)
error->all(FLERR,"Illegal atom_modify command");
if (sortfreq >= 0 && firstgroupname)
error->all(FLERR,"Atom_modify sort and first options "
"cannot be used together");
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) && firstgroupname)
error->all(FLERR,"Atom_modify sort and first options cannot be used together");
iarg += 3;
} else error->all(FLERR,"Illegal atom_modify command");
} else error->all(FLERR,"Illegal atom_modify command argument: {}", arg[iarg]);
}
}
@ -929,7 +928,7 @@ void Atom::tag_extend()
bigint notag_total;
MPI_Allreduce(&notag,&notag_total,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (notag_total >= MAXTAGINT)
error->all(FLERR,"New atom IDs exceed maximum allowed ID");
error->all(FLERR,"New atom IDs exceed maximum allowed ID {}", MAXTAGINT);
bigint notag_sum;
MPI_Scan(&notag,&notag_sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
@ -1726,12 +1725,13 @@ void Atom::allocate_type_arrays()
void Atom::set_mass(const char *file, int line, const char *str, int type_offset)
{
if (mass == nullptr) error->all(file,line,"Cannot set mass for this atom style");
if (mass == nullptr) error->all(file,line,"Cannot set mass for atom style {}", atom_style);
int itype;
double mass_one;
try {
ValueTokenizer values(utils::trim_comment(str));
if (values.has_next()) {
try {
itype = values.next_int() + type_offset;
mass_one = values.next_double();
if (values.has_next()) throw TokenizerException("Too many tokens", "");
@ -1745,6 +1745,7 @@ void Atom::set_mass(const char *file, int line, const char *str, int type_offset
mass[itype] = mass_one;
mass_setflag[itype] = 1;
}
}
/* ----------------------------------------------------------------------
set a mass and flag it as set
@ -1753,14 +1754,13 @@ void Atom::set_mass(const char *file, int line, const char *str, int type_offset
void Atom::set_mass(const char *file, int line, int itype, double value)
{
if (mass == nullptr) error->all(file,line,"Cannot set mass for this atom style");
if (mass == nullptr) error->all(file,line,"Cannot set mass for atom style {}", atom_style);
if (itype < 1 || itype > ntypes)
error->all(file,line,"Invalid type for mass set");
error->all(file,line,"Invalid type {} for atom mass {}", itype, value);
if (value <= 0.0) error->all(file,line,"Invalid atom mass value {}", value);
mass[itype] = value;
mass_setflag[itype] = 1;
if (mass[itype] <= 0.0) error->all(file,line,"Invalid mass value");
}
/* ----------------------------------------------------------------------
@ -1770,17 +1770,19 @@ void Atom::set_mass(const char *file, int line, int itype, double value)
void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg)
{
if (mass == nullptr) error->all(file,line,"Cannot set mass for this atom style");
if (mass == nullptr) error->all(file,line,"Cannot set atom mass for atom style", atom_style);
int lo,hi;
utils::bounds(file,line,arg[0],1,ntypes,lo,hi,error);
if (lo < 1 || hi > ntypes) error->all(file,line,"Invalid type for mass set");
if ((lo < 1) || (hi > ntypes))
error->all(file,line,"Invalid type {} for atom mass {}", arg[1]);
const double value = utils::numeric(FLERR,arg[1],false,lmp);
if (value <= 0.0) error->all(file,line,"Invalid atom mass value {}", value);
for (int itype = lo; itype <= hi; itype++) {
mass[itype] = utils::numeric(FLERR,arg[1],false,lmp);
mass[itype] = value;
mass_setflag[itype] = 1;
if (mass[itype] <= 0.0) error->all(file,line,"Invalid mass value");
}
}
@ -1882,10 +1884,10 @@ int Atom::shape_consistency(int itype,
void Atom::add_molecule(int narg, char **arg)
{
if (narg < 1) error->all(FLERR,"Illegal molecule command");
if (narg < 1) utils::missing_cmd_args(FLERR, "molecule", error);
if (find_molecule(arg[0]) >= 0)
error->all(FLERR,"Reuse of molecule template ID");
error->all(FLERR,"Reuse of molecule template ID {}", arg[0]);
// 1st molecule in set stores nset = # of mols, others store nset = 0
// ifile = count of molecules in set