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improve error messages

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This commit is contained in:
Axel Kohlmeyer
2022-11-30 08:09:12 -05:00
parent 80e6575784
commit 5f3b719a7d
2 changed files with 10 additions and 11 deletions
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2
src/input.cpp
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@ -1718,7 +1718,7 @@ void Input::pair_coeff()
if (force->pair == nullptr) error->all(FLERR,"Pair_coeff command without a pair style");
if (narg < 2) utils::missing_cmd_args(FLERR,"pair_coeff", error);
if (force->pair->one_coeff && ((strcmp(arg[0],"*") != 0) || (strcmp(arg[1],"*") != 0)))
error->all(FLERR,"Pair_coeff must start with * * for this pair style");
error->all(FLERR,"Pair_coeff must start with * * for pair style {}", force->pair_style);
char *newarg0 = utils::expand_type(FLERR, arg[0], Atom::ATOM, lmp);
if (newarg0) arg[0] = newarg0;

19
src/pair_hybrid.cpp
View File

@ -271,10 +271,9 @@ void PairHybrid::allocate()
void PairHybrid::settings(int narg, char **arg)
{
if (narg < 1) error->all(FLERR,"Illegal pair_style command");
if (narg < 1) utils::missing_cmd_args(FLERR, "pair_style hybrid", error);
if (lmp->kokkos && !utils::strmatch(force->pair_style,"^hybrid.*/kk$"))
error->all(FLERR,"Must use pair_style {}/kk with Kokkos",
force->pair_style);
error->all(FLERR,"Must use pair_style {}/kk with Kokkos", force->pair_style);
// delete old lists, since cannot just change settings
@ -326,9 +325,9 @@ void PairHybrid::settings(int narg, char **arg)
nstyles = 0;
while (iarg < narg) {
if (utils::strmatch(arg[iarg],"^hybrid"))
error->all(FLERR,"Pair style hybrid cannot have hybrid as an argument");
error->all(FLERR,"Pair style hybrid cannot have hybrid as a sub-style");
if (strcmp(arg[iarg],"none") == 0)
error->all(FLERR,"Pair style hybrid cannot have none as an argument");
error->all(FLERR,"Pair style hybrid cannot have none as a sub-style");
styles[nstyles] = force->new_pair(arg[iarg],1,dummy);
keywords[nstyles] = force->store_style(arg[iarg],0);
@ -478,7 +477,7 @@ void PairHybrid::init_svector()
void PairHybrid::coeff(int narg, char **arg)
{
if (narg < 3) error->all(FLERR,"Incorrect args for pair coefficients");
if (narg < 3) utils::missing_cmd_args(FLERR,"pair_coeff", error);
if (!allocated) allocate();
int ilo,ihi,jlo,jhi;
@ -497,7 +496,7 @@ void PairHybrid::coeff(int narg, char **arg)
if (strcmp(arg[2],keywords[m]) == 0) {
if (multiple[m]) {
multflag = 1;
if (narg < 4) error->all(FLERR,"Incorrect args for pair coefficients");
if (narg < 4) utils::missing_cmd_args(FLERR, "pair_coeff", error);
if (multiple[m] == utils::inumeric(FLERR,arg[3],false,lmp)) break;
else continue;
} else break;
@ -507,7 +506,7 @@ void PairHybrid::coeff(int narg, char **arg)
int none = 0;
if (m == nstyles) {
if (strcmp(arg[2],"none") == 0) none = 1;
else error->all(FLERR,"Pair coeff for hybrid has invalid style: {}",arg[2]);
else error->all(FLERR,"Pair coeff for hybrid has invalid style: {}", arg[2]);
}
// move 1st/2nd args to 2nd/3rd args
@ -527,7 +526,7 @@ void PairHybrid::coeff(int narg, char **arg)
if (!none && styles[m]->one_coeff) {
if ((strcmp(arg[0],"*") != 0) || (strcmp(arg[1],"*") != 0))
error->all(FLERR,"Incorrect args for pair coefficients");
error->all(FLERR,"Pair_coeff must start with * * for sub-style {}", keywords[m]);
for (int i = 1; i <= atom->ntypes; i++)
for (int j = i; j <= atom->ntypes; j++)
if (nmap[i][j] && map[i][j][0] == m) {
@ -578,7 +577,7 @@ void PairHybrid::init_style()
for (jtype = itype; jtype <= ntypes; jtype++)
for (m = 0; m < nmap[itype][jtype]; m++)
if (map[itype][jtype][m] == istyle) used = 1;
if (used == 0) error->all(FLERR,"Pair hybrid sub-style is not used");
if (used == 0) error->all(FLERR,"Pair hybrid sub-style {} is not used", keywords[istyle]);
}
// The GPU library uses global data for each pair style, so the