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revise error messages to use pointers where possible and meaningful

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This commit is contained in:
Axel Kohlmeyer
2025-01-25 20:37:55 -05:00
parent f8750baf4e
commit 28bc5fb2bd
2 changed files with 34 additions and 30 deletions
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60
src/MEAM/pair_meam.cpp
View File

@ -137,7 +137,7 @@ void PairMEAM::compute(int eflag, int vflag)
comm->reverse_comm(this);
meam_inst->meam_dens_final(nlocal, eflag_either, eflag_global, eflag_atom, &eng_vdwl, eatom,
ntype, type, map, scale, errorflag);
if (errorflag) error->one(FLERR, "MEAM library error {}", errorflag);
if (errorflag) error->one(FLERR, Error::NOLASTLINE, "MEAM library error {}", errorflag);
comm->forward_comm(this);
@ -201,16 +201,17 @@ void PairMEAM::coeff(int narg, char **arg)
if (!allocated) allocate();
if (narg < 6) error->all(FLERR, "Incorrect args for pair style {} coefficients", myname);
if (narg < 6)
utils::missing_cmd_args(FLERR, fmt::format("pair style {} coefficients", myname), error);
// check for presence of first meam file
// check for presence of first meam file
std::string lib_file = utils::get_potential_file_path(arg[2]);
if (lib_file.empty()) {
if (msmeamflag)
error->all(FLERR, "Cannot open MS-MEAM library file {}", lib_file);
error->all(FLERR, 2, "Cannot open MS-MEAM library file {}", lib_file);
else
error->all(FLERR, "Cannot open MEAM library file {}", lib_file);
error->all(FLERR, 2, "Cannot open MEAM library file {}", lib_file);
}
// find meam parameter file in arguments:
@ -233,12 +234,13 @@ void PairMEAM::coeff(int narg, char **arg)
}
if (paridx < 0) {
if (msmeamflag)
error->all(FLERR, "No MS-MEAM parameter file in pair coefficients");
error->all(FLERR, Error::NOPOINTER, "No MS-MEAM parameter file in pair coefficients");
else
error->all(FLERR, "No MEAM parameter file in pair coefficients");
error->all(FLERR, Error::NOPOINTER, "No MEAM parameter file in pair coefficients");
}
if ((narg - paridx - 1) != atom->ntypes)
error->all(FLERR, "Incorrect args for pair style {} coefficients", myname);
error->all(FLERR, Error::NOPOINTER, "Expected {} but found {} args for pair style {} "
"coefficients", 1 + paridx + atom->ntypes, narg, myname);
// MEAM element names between 2 filenames
// nlibelements = # of MEAM elements
@ -260,9 +262,7 @@ void PairMEAM::coeff(int narg, char **arg)
if (std::any_of(libelements.begin(), libelements.end(), [&](const std::string &elem) {
return elem == arg[i + 3];
}))
error->all(FLERR, "Must not extract the same element ({}) from MEAM library twice. ",
arg[i + 3]);
error->all(FLERR, i + 3, "Must not extract the same element from MEAM library twice");
libelements.emplace_back(arg[i + 3]);
mass.push_back(0.0);
}
@ -271,7 +271,7 @@ void PairMEAM::coeff(int narg, char **arg)
// pass all parameters to MEAM package
// tell MEAM package that setup is done
read_files(lib_file, par_file);
read_files(lib_file, par_file, 3 + nlibelements);
meam_inst->meam_setup_done(&cutmax);
// read args that map atom types to MEAM elements
@ -287,7 +287,7 @@ void PairMEAM::coeff(int narg, char **arg)
else if (strcmp(arg[i], "NULL") == 0)
map[m] = -1;
else
error->all(FLERR, "Incorrect args for pair style {} coefficients", myname);
error->all(FLERR, i, "Incorrect element mapping for pair style {} coefficients", myname);
}
// clear setflag since coeff() called once with I,J = * *
@ -311,7 +311,9 @@ void PairMEAM::coeff(int narg, char **arg)
}
}
if (count == 0) error->all(FLERR, "Incorrect args for pair style {} coefficients", myname);
if (count == 0)
error->all(FLERR, Error::NOPOINTER, "Incorrect element map for pair style {} coefficients",
myname);
}
/* ----------------------------------------------------------------------
@ -320,7 +322,8 @@ void PairMEAM::coeff(int narg, char **arg)
void PairMEAM::init_style()
{
if (force->newton_pair == 0) error->all(FLERR, "Pair style {} requires newton pair on", myname);
if (force->newton_pair == 0)
error->all(FLERR, Error::NOLASTLINE, "Pair style {} requires newton pair on", myname);
// need a full and a half neighbor list
@ -354,10 +357,10 @@ double PairMEAM::init_one(int i, int j)
/* ---------------------------------------------------------------------- */
void PairMEAM::read_files(const std::string &globalfile, const std::string &userfile)
void PairMEAM::read_files(const std::string &globalfile, const std::string &userfile, int uidx)
{
read_global_meam_file(globalfile);
read_user_meam_file(userfile);
read_user_meam_file(userfile, uidx);
}
/* ---------------------------------------------------------------------- */
@ -431,7 +434,7 @@ void PairMEAM::read_global_meam_file(const std::string &globalfile)
std::string lattice_type = values.next_string();
if (!MEAM::str_to_lat(lattice_type, true, lat[index]))
error->one(FLERR, "Unrecognized lattice type in MEAM library file: {}", lattice_type);
error->one(FLERR, 4, "Unrecognized lattice type in MEAM library file: {}", lattice_type);
// store parameters
@ -464,15 +467,15 @@ void PairMEAM::read_global_meam_file(const std::string &globalfile)
ibar[index] = values.next_int();
if (!isone(t0[index]))
error->one(FLERR, "Unsupported parameter in MEAM library file: t0 != 1");
error->one(FLERR, 4, "Unsupported parameter in MEAM library file: t0 != 1");
// z given is ignored: if this is mismatched, we definitely won't do what the user said -> fatal error
if (z[index] != MEAM::get_Zij(lat[index]))
error->one(FLERR, "Mismatched parameter in MEAM library file: z != lat");
error->one(FLERR, 4, "Mismatched parameter in MEAM library file: z != lat");
nset++;
} catch (TokenizerException &e) {
error->one(FLERR, e.what());
error->one(FLERR, 4, e.what());
}
}
@ -485,7 +488,7 @@ void PairMEAM::read_global_meam_file(const std::string &globalfile)
msg += " ";
msg += libelements[i];
}
error->one(FLERR, msg);
error->one(FLERR, 4, msg);
}
}
@ -539,7 +542,7 @@ void PairMEAM::read_global_meam_file(const std::string &globalfile)
/* ---------------------------------------------------------------------- */
void PairMEAM::read_user_meam_file(const std::string &userfile)
void PairMEAM::read_user_meam_file(const std::string &userfile, int uidx)
{
// done if user param file is "NULL"
@ -584,14 +587,15 @@ void PairMEAM::read_user_meam_file(const std::string &userfile)
for (which = 0; which < nkeywords; which++)
if (keyword == keywords[which]) break;
if (which == nkeywords)
error->all(FLERR, "Keyword {} in MEAM parameter file {}:{} not recognized", keyword,
error->all(FLERR, uidx, "Keyword {} in MEAM parameter file {}:{} not recognized", keyword,
userfile, lineno);
try {
nindex = nparams - 2;
for (int i = 0; i < nindex; i++) index[i] = values.next_int() - 1;
} catch (std::exception &e) {
error->all(FLERR, "Error parsing MEAM parameter file {}:{}: {}", userfile, lineno, e.what());
error->all(FLERR, uidx, "Error parsing MEAM parameter file {}:{}: {}", userfile, lineno,
e.what());
}
// map lattce_meam value to an integer
@ -599,14 +603,14 @@ void PairMEAM::read_user_meam_file(const std::string &userfile)
std::string lattice_type = values.next_string();
lattice_t latt;
if (!MEAM::str_to_lat(lattice_type, false, latt))
error->all(FLERR, "Unrecognized lattice type {} in MEAM parameter file {}:{}",
error->all(FLERR, uidx, "Unrecognized lattice type {} in MEAM parameter file {}:{}",
lattice_type, userfile, lineno);
value = latt;
} else {
try {
value = values.next_double();
} catch (std::exception &e) {
error->all(FLERR, "Error parsing MEAM parameter file {}:{}: {}", userfile, lineno,
error->all(FLERR, uidx, "Error parsing MEAM parameter file {}:{}: {}", userfile, lineno,
e.what());
}
}
@ -619,7 +623,7 @@ void PairMEAM::read_user_meam_file(const std::string &userfile)
const char *descr[] = {"has an unknown error", "is out of range (please report a bug)",
"expected more indices", "has out of range element index"};
if ((errorflag < 0) || (errorflag > 3)) errorflag = 0;
error->all(FLERR, "Error in MEAM parameter file {}:{}: keyword {} {}", userfile, lineno,
error->all(FLERR, uidx, "Error in MEAM parameter file {}:{}: keyword {} {}", userfile, lineno,
keyword, descr[errorflag]);
}
}

4
src/MEAM/pair_meam.h
View File

@ -54,9 +54,9 @@ class PairMEAM : public Pair {
double **scale; // scaling factor for adapt
void allocate();
void read_files(const std::string &, const std::string &);
void read_files(const std::string &, const std::string &, int);
void read_global_meam_file(const std::string &);
void read_user_meam_file(const std::string &);
void read_user_meam_file(const std::string &, int);
void neigh_strip(int, int *, int *, int **);
};