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improved error messages in mesocnt pair styles

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This commit is contained in:
phankl
2022-08-30 13:41:25 +01:00
parent baba75c60a
commit a8f0e113ea
2 changed files with 8 additions and 12 deletions
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12
src/MESONT/pair_mesocnt.cpp
View File

@ -730,7 +730,7 @@ void PairMesoCNT::settings(int narg, char **arg)
else
error->all(
FLERR,
"Unknown second argument in pair_style mesocnt command, must be 'chain' or 'segment'");
"Unknown second argument {} in pair_style mesocnt command, must be 'chain' or 'segment'", arg[1]);
} else
segment_flag = false;
@ -744,7 +744,7 @@ void PairMesoCNT::settings(int narg, char **arg)
else
error->all(
FLERR,
"Unknown third argument in pair_style mesocnt command, must be 'id' or 'topology'");
"Unknown third argument {} in pair_style mesocnt command, must be 'id' or 'topology'", arg[2]);
} else
neigh_flag = false;
}
@ -755,7 +755,7 @@ void PairMesoCNT::settings(int narg, char **arg)
void PairMesoCNT::coeff(int narg, char **arg)
{
if (narg < 4) error->all(FLERR, "Incorrect args for pair coefficients");
if (narg < 4) utils::missing_cmd_args(FLERR, "pair_coeff", error);
read_file(arg[2]);
nend_types = narg - 3;
@ -768,9 +768,7 @@ void PairMesoCNT::coeff(int narg, char **arg)
// units, eV to energy unit conversion
ang = force->angstrom;
ang_inv = 1.0 / ang;
if (strcmp(update->unit_style, "lj") == 0)
error->all(FLERR, "Pair style mesocnt does not support lj units");
else if (strcmp(update->unit_style, "real") == 0)
if (strcmp(update->unit_style, "real") == 0)
eunit = 23.06054966;
else if (strcmp(update->unit_style, "metal") == 0)
eunit = 1.0;
@ -785,7 +783,7 @@ void PairMesoCNT::coeff(int narg, char **arg)
else if (strcmp(update->unit_style, "nano") == 0)
eunit = 1.6021765e2;
else
error->all(FLERR, "Pair style mesocnt does not recognize this units style");
error->all(FLERR, "Pair style mesocnt does not support {} units", update->unit_style);
funit = eunit * ang_inv;
// potential variables

8
src/MESONT/pair_mesocnt_viscous.cpp
View File

@ -709,7 +709,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag)
void PairMesoCNTViscous::coeff(int narg, char **arg)
{
if (narg < 6) error->all(FLERR, "Incorrect args for pair coefficients");
if (narg < 6) utils::missing_cmd_args(FLERR, "pair_coeff", error);
read_file(arg[2]);
fvisc_max = utils::numeric(FLERR, arg[3], false, lmp);
@ -727,9 +727,7 @@ void PairMesoCNTViscous::coeff(int narg, char **arg)
// units, eV to energy unit conversion
ang = force->angstrom;
ang_inv = 1.0 / ang;
if (strcmp(update->unit_style, "lj") == 0)
error->all(FLERR, "Pair style mesocnt does not support lj units");
else if (strcmp(update->unit_style, "real") == 0)
if (strcmp(update->unit_style, "real") == 0)
eunit = 23.06054966;
else if (strcmp(update->unit_style, "metal") == 0)
eunit = 1.0;
@ -744,7 +742,7 @@ void PairMesoCNTViscous::coeff(int narg, char **arg)
else if (strcmp(update->unit_style, "nano") == 0)
eunit = 1.6021765e2;
else
error->all(FLERR, "Pair style mesocnt does not recognize this units style");
error->all(FLERR, "Pair style mesocnt/viscous does not support {} units", update->unit_style);
funit = eunit * ang_inv;
// potential variables