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update/improve/correct error messages in fix efield and make compatible with derived class

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This commit is contained in:
Axel Kohlmeyer
2023-03-10 11:13:01 -05:00
parent 2a6515f765
commit b5804b320c
1 changed files with 22 additions and 21 deletions
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43
src/fix_efield.cpp
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@ -42,7 +42,7 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), estr(nullptr),
idregion(nullptr), region(nullptr), efield(nullptr)
{
if (narg < 6) utils::missing_cmd_args(FLERR, "fix efield", error);
if (narg < 6) utils::missing_cmd_args(FLERR, std::string("fix ")+style, error);
dynamic_group_allow = 1;
vector_flag = 1;
@ -85,20 +85,21 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
int iarg = 6;
while (iarg < narg) {
if (strcmp(arg[iarg], "region") == 0) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix efield region", error);
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, std::string("fix ") + style + " region", error);
region = domain->get_region_by_id(arg[iarg + 1]);
if (!region) error->all(FLERR, "Region {} for fix efield does not exist", arg[iarg + 1]);
idregion = utils::strdup(arg[iarg + 1]);
iarg += 2;
} else if (strcmp(arg[iarg], "energy") == 0) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix efield energy", error);
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, std::string("fix ") + style + "energy", error);
if (utils::strmatch(arg[iarg + 1], "^v_")) {
estr = utils::strdup(arg[iarg + 1] + 2);
} else
error->all(FLERR, "Illegal fix efield energy value argument");
error->all(FLERR, "Unsupported argument for fix {} energy command: {}", style, arg[iarg]);
iarg += 2;
} else
error->all(FLERR, "Unknown fix efield keyword: {}", arg[iarg]);
} else {
error->all(FLERR, "Unknown keyword for fix {} command: {}", style, arg[iarg]);
}
}
force_flag = 0;
@ -140,47 +141,47 @@ void FixEfield::init()
qflag = muflag = 0;
if (atom->q_flag) qflag = 1;
if (atom->mu_flag && atom->torque_flag) muflag = 1;
if (!qflag && !muflag) error->all(FLERR, "Fix efield requires atom attribute q or mu");
if (!qflag && !muflag) error->all(FLERR, "Fix {} requires atom attribute q or mu", style);
// check variables
if (xstr) {
xvar = input->variable->find(xstr);
if (xvar < 0) error->all(FLERR, "Variable {} for fix efield does not exist", xstr);
if (xvar < 0) error->all(FLERR, "Variable {} for fix {} does not exist", xstr, style);
if (input->variable->equalstyle(xvar))
xstyle = EQUAL;
else if (input->variable->atomstyle(xvar))
xstyle = ATOM;
else
error->all(FLERR, "Variable {} for fix efield is invalid style", xstr);
error->all(FLERR, "Variable {} for fix {} is invalid style", xstr, style);
}
if (ystr) {
yvar = input->variable->find(ystr);
if (yvar < 0) error->all(FLERR, "Variable {} for fix efield does not exist", ystr);
if (yvar < 0) error->all(FLERR, "Variable {} for fix {} does not exist", ystr, style);
if (input->variable->equalstyle(yvar))
ystyle = EQUAL;
else if (input->variable->atomstyle(yvar))
ystyle = ATOM;
else
error->all(FLERR, "Variable {} for fix efield is invalid style", ystr);
error->all(FLERR, "Variable {} for fix {} is invalid style", ystr, style);
}
if (zstr) {
zvar = input->variable->find(zstr);
if (zvar < 0) error->all(FLERR, "Variable {} for fix efield does not exist", zstr);
if (zvar < 0) error->all(FLERR, "Variable {} for fix {} does not exist", zstr, style);
if (input->variable->equalstyle(zvar))
zstyle = EQUAL;
else if (input->variable->atomstyle(zvar))
zstyle = ATOM;
else
error->all(FLERR, "Variable {} for fix efield is invalid style", zstr);
error->all(FLERR, "Variable {} for fix {} is invalid style", zstr, style);
}
if (estr) {
evar = input->variable->find(estr);
if (evar < 0) error->all(FLERR, "Variable {} for fix efield does not exist", estr);
if (evar < 0) error->all(FLERR, "Variable {} for fix {} does not exist", estr, style);
if (input->variable->atomstyle(evar))
estyle = ATOM;
else
error->all(FLERR, "Variable {} for fix efield is invalid style", estr);
error->all(FLERR, "Variable {} for fix {} is invalid style", estr, style);
} else
estyle = NONE;
@ -188,7 +189,7 @@ void FixEfield::init()
if (idregion) {
region = domain->get_region_by_id(idregion);
if (!region) error->all(FLERR, "Region {} for fix efield does not exist", idregion);
if (!region) error->all(FLERR, "Region {} for fix {} does not exist", idregion, style);
}
if (xstyle == ATOM || ystyle == ATOM || zstyle == ATOM)
@ -199,15 +200,15 @@ void FixEfield::init()
varflag = CONSTANT;
if (muflag && varflag == ATOM)
error->all(FLERR, "Fix efield with dipoles cannot use atom-style variables");
error->all(FLERR, "Fix {} with dipoles cannot use atom-style variables", style);
if (muflag && update->whichflag == 2 && comm->me == 0)
error->warning(FLERR, "The minimizer does not re-orient dipoles when using fix efield");
error->warning(FLERR, "The minimizer does not re-orient dipoles when using fix {}", style);
if (varflag == CONSTANT && estyle != NONE)
error->all(FLERR, "Cannot use variable energy with constant efield in fix efield");
error->all(FLERR, "Cannot use variable energy with constant efield in fix {}", style);
if ((varflag == EQUAL || varflag == ATOM) && update->whichflag == 2 && estyle == NONE)
error->all(FLERR, "Must use variable energy with fix efield");
error->all(FLERR, "Must use variable energy with fix {}", style);
if (utils::strmatch(update->integrate_style, "^respa")) {
ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels - 1;
@ -254,7 +255,7 @@ void FixEfield::post_force(int vflag)
// reallocate efield array if necessary
if (varflag == ATOM && atom->nmax > maxatom) {
if ((varflag == ATOM) && (atom->nmax > maxatom)) {
maxatom = atom->nmax;
memory->destroy(efield);
memory->create(efield, maxatom, 4, "efield:efield");