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improve errors and apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2025-06-28 04:45:02 -04:00
parent 8c64b2090f
commit 039fb94faa
1 changed files with 22 additions and 16 deletions
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38
src/fix_press_langevin.cpp
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@ -218,13 +218,14 @@ FixPressLangevin::FixPressLangevin(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[iarg + 1], "none") == 0)
pcouple = NONE;
else
error->all(FLERR, "Unknown fix press/langevin couple option: {}", arg[iarg + 1]);
error->all(FLERR, iarg + 1, "Unknown fix press/langevin couple option: {}", arg[iarg + 1]);
iarg += 2;
} else if (strcmp(arg[iarg], "friction") == 0) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix press/langevin friction", error);
p_ltime = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
if (p_ltime <= 0.0) error->all(FLERR, "Fix press/langevin friction value must be > 0");
if (p_ltime <= 0.0)
error->all(FLERR, iarg + 1, "Fix press/langevin friction value must be > 0");
iarg += 2;
} else if (strcmp(arg[iarg], "dilate") == 0) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix press/langevin dilate", error);
@ -233,19 +234,19 @@ FixPressLangevin::FixPressLangevin(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[iarg + 1], "partial") == 0)
allremap = 0;
else
error->all(FLERR, "Unknown fix press/langevin dilate option: {}", arg[iarg + 1]);
error->all(FLERR, iarg + 1, "Unknown fix press/langevin dilate option: {}", arg[iarg + 1]);
iarg += 2;
} else if (strcmp(arg[iarg], "temp") == 0) {
if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "fix press/langevin temp", error);
t_start = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
t_stop = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
seed = utils::inumeric(FLERR, arg[iarg + 3], false, lmp);
if (seed <= 0) error->all(FLERR, "Fix press/langevin temp seed must be > 0");
if (seed <= 0) error->all(FLERR, iarg + 3, "Fix press/langevin temp seed must be > 0");
iarg += 4;
}
else
error->all(FLERR, "Unknown fix press/langevin keyword: {}", arg[iarg]);
error->all(FLERR, iarg, "Unknown fix press/langevin keyword: {}", arg[iarg]);
}
if (allremap == 0) restart_pbc = 1;
@ -255,9 +256,9 @@ FixPressLangevin::FixPressLangevin(LAMMPS *lmp, int narg, char **arg) :
// error checks
if (dimension == 2 && p_flag[2])
error->all(FLERR, "Invalid fix press/langevin for a 2d simulation");
error->all(FLERR, "Invalid fix press/langevin command for a 2d simulation");
if (dimension == 2 && (pcouple == YZ || pcouple == XZ))
error->all(FLERR, "Invalid fix press/langevin for a 2d simulation");
error->all(FLERR, "Invalid fix press/langevin command for a 2d simulation");
if (pcouple == XYZ && (p_flag[0] == 0 || p_flag[1] == 0))
error->all(FLERR, "Invalid fix press/langevin pressure settings");
@ -412,7 +413,7 @@ void FixPressLangevin::init()
if (!dimflag) continue;
if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) || (p_flag[2] && dimflag[2]) ||
(p_flag[3] && dimflag[3]) || (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
error->all(FLERR,
error->all(FLERR, Error::NOLASTLINE,
"Cannot use fix press/langevin and fix deform on same component of stress tensor");
}
@ -420,10 +421,12 @@ void FixPressLangevin::init()
pressure = modify->get_compute_by_id(id_press);
if (!pressure) {
error->all(FLERR, "Pressure compute ID {} for fix {} does not exist", id_press, style);
error->all(FLERR, Error::NOLASTLINE, "Pressure compute ID {} for fix {} does not exist",
id_press, style);
} else {
if (pressure->pressflag == 0)
error->all(FLERR,"Compute ID {} for fix {} does not compute pressure", id_press, style);
error->all(FLERR, Error::NOLASTLINE, "Compute ID {} for fix {} does not compute pressure",
id_press, style);
}
// Kspace setting
@ -436,7 +439,7 @@ void FixPressLangevin::init()
// detect if any rigid fixes exist so rigid bodies move when box is remapped
rfix.clear();
for (auto &ifix : modify->get_fix_list())
for (const auto &ifix : modify->get_fix_list())
if (ifix->rigid_flag) rfix.push_back(ifix);
// Nullifies piston derivatives and forces so that it is not integrated at
@ -688,9 +691,9 @@ void FixPressLangevin::remap()
if (domain->yz < -TILTMAX * domain->yprd || domain->yz > TILTMAX * domain->yprd ||
domain->xz < -TILTMAX * domain->xprd || domain->xz > TILTMAX * domain->xprd ||
domain->xy < -TILTMAX * domain->xprd || domain->xy > TILTMAX * domain->xprd)
error->all(FLERR,
"Fix {} has tilted box too far in one step - "
"periodic cell is too far from equilibrium state",
error->all(FLERR, Error::NOLASTLINE,
"Fix {} has tilted box too far in one step - periodic cell is too far from "
"equilibrium state",
style);
domain->set_global_box();
@ -801,9 +804,12 @@ int FixPressLangevin::modify_param(int narg, char **arg)
id_press = utils::strdup(arg[1]);
pressure = modify->get_compute_by_id(arg[1]);
if (!pressure) error->all(FLERR, "Could not find fix_modify pressure compute ID: {}", arg[1]);
if (!pressure)
error->all(FLERR, Error::NOLASTLINE, "Could not find fix_modify pressure compute ID: {}",
arg[1]);
if (pressure->pressflag == 0)
error->all(FLERR, "Fix_modify pressure compute {} does not compute pressure", arg[1]);
error->all(FLERR, Error::NOLASTLINE,
"Fix_modify pressure compute {} does not compute pressure", arg[1]);
return 2;
}
return 0;