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improve error messages

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This commit is contained in:
Axel Kohlmeyer
2025-06-24 20:38:29 -04:00
parent db244166ca
commit 03611c95ae
1 changed files with 14 additions and 11 deletions
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25
src/RHEO/bond_rheo_shell.cpp
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@ -147,7 +147,8 @@ void BondRHEOShell::store_data()
// map to find index n
j = atom->map(atom->bond_atom[i][m]);
if (j == -1) error->one(FLERR, "Atom missing in BPM bond");
if (j == -1) error->one(FLERR, Error::NOLASTLINE,
"Atom {} missing in BPM bond", atom->bond_atom[i][m]);
fix_bond_history->update_atom_value(i, m, 0, 0.0);
fix_bond_history->update_atom_value(i, m, 1, 0.0);
@ -352,19 +353,20 @@ void BondRHEOShell::init_style()
BondBPM::init_style();
if (comm->ghost_velocity == 0)
error->all(FLERR, "Bond rheo/shell requires ghost atoms store velocity");
error->all(FLERR, Error::NOLASTLINE, "Bond rheo/shell requires ghost atoms store velocity");
auto fixes = modify->get_fix_by_style("^rheo$");
if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use bond rheo/shell");
if (fixes.size() == 0)
error->all(FLERR, Error::NOLASTLINE, "Need to define fix rheo to use bond rheo/shell");
class FixRHEO *fix_rheo = dynamic_cast<FixRHEO *>(fixes[0]);
if (!fix_rheo->surface_flag)
error->all(FLERR, "Bond rheo/shell requires surface calculation in fix rheo");
error->all(FLERR, Error::NOLASTLINE, "Bond rheo/shell requires surface calculation in fix rheo");
compute_surface = fix_rheo->compute_surface;
fixes = modify->get_fix_by_style("^rheo/oxidation$");
if (fixes.size() == 0)
error->all(FLERR, "Need to define fix rheo/oxidation to use bond rheo/shell");
error->all(FLERR, Error::NOLASTLINE, "Need to define fix rheo/oxidation to use bond rheo/shell");
class FixRHEOOxidation *fix_rheo_oxidation = dynamic_cast<FixRHEOOxidation *>(fixes[0]);
rsurf = fix_rheo_oxidation->rsurf;
@ -383,14 +385,13 @@ void BondRHEOShell::settings(int narg, char **arg)
if (strcmp(arg[iarg], "t/form") == 0) {
if (iarg + 1 > narg) utils::missing_cmd_args(FLERR, "bond rheo/shell t/form", error);
tform = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
if (tform < 0.0)
error->all(FLERR, iarg + 1, "Illegal bond rheo/shell command, must specify positive formation time");
i += 1;
} else {
error->all(FLERR, "Illegal bond rheo/shell command, invalid argument {}", arg[iarg]);
error->all(FLERR, iarg, "Illegal bond rheo/shell command, invalid argument {}", arg[iarg]);
}
}
if (tform < 0.0)
error->all(FLERR, "Illegal bond rheo/shell command, must specify positive formation time");
}
/* ----------------------------------------------------------------------
@ -491,15 +492,17 @@ double BondRHEOShell::single(int type, double rsq, int i, int j, double &fforce)
double r0 = -1;
double t = -1;
const auto *tag = atom->tag;
for (int n = 0; n < atom->num_bond[i]; n++) {
if (atom->bond_atom[i][n] == atom->tag[j]) {
if (atom->bond_atom[i][n] == tag[j]) {
r0 = fix_bond_history->get_atom_value(i, n, 0);
t = fix_bond_history->get_atom_value(i, n, 1);
}
}
if (r0 == -1)
error->one(FLERR, "Could not find bond");
error->one(FLERR, Error::NOLASTLINE,
"Could not find bond between atoms {} and {}", tag[i], tag[j]);
svector[1] = t;
if (t < tform) return 0.0;