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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), Fix(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), estr(nullptr),
idregion(nullptr), region(nullptr), efield(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; dynamic_group_allow = 1;
vector_flag = 1; vector_flag = 1;
@ -85,20 +85,21 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
int iarg = 6; int iarg = 6;
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg], "region") == 0) { 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]); region = domain->get_region_by_id(arg[iarg + 1]);
if (!region) error->all(FLERR, "Region {} for fix efield does not exist", arg[iarg + 1]); if (!region) error->all(FLERR, "Region {} for fix efield does not exist", arg[iarg + 1]);
idregion = utils::strdup(arg[iarg + 1]); idregion = utils::strdup(arg[iarg + 1]);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "energy") == 0) { } 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_")) { if (utils::strmatch(arg[iarg + 1], "^v_")) {
estr = utils::strdup(arg[iarg + 1] + 2); estr = utils::strdup(arg[iarg + 1] + 2);
} else } else
error->all(FLERR, "Illegal fix efield energy value argument"); error->all(FLERR, "Unsupported argument for fix {} energy command: {}", style, arg[iarg]);
iarg += 2; iarg += 2;
} else } else {
error->all(FLERR, "Unknown fix efield keyword: {}", arg[iarg]); error->all(FLERR, "Unknown keyword for fix {} command: {}", style, arg[iarg]);
}
} }
force_flag = 0; force_flag = 0;
@ -140,47 +141,47 @@ void FixEfield::init()
qflag = muflag = 0; qflag = muflag = 0;
if (atom->q_flag) qflag = 1; if (atom->q_flag) qflag = 1;
if (atom->mu_flag && atom->torque_flag) muflag = 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 // check variables
if (xstr) { if (xstr) {
xvar = input->variable->find(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)) if (input->variable->equalstyle(xvar))
xstyle = EQUAL; xstyle = EQUAL;
else if (input->variable->atomstyle(xvar)) else if (input->variable->atomstyle(xvar))
xstyle = ATOM; xstyle = ATOM;
else 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) { if (ystr) {
yvar = input->variable->find(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)) if (input->variable->equalstyle(yvar))
ystyle = EQUAL; ystyle = EQUAL;
else if (input->variable->atomstyle(yvar)) else if (input->variable->atomstyle(yvar))
ystyle = ATOM; ystyle = ATOM;
else 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) { if (zstr) {
zvar = input->variable->find(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)) if (input->variable->equalstyle(zvar))
zstyle = EQUAL; zstyle = EQUAL;
else if (input->variable->atomstyle(zvar)) else if (input->variable->atomstyle(zvar))
zstyle = ATOM; zstyle = ATOM;
else 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) { if (estr) {
evar = input->variable->find(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)) if (input->variable->atomstyle(evar))
estyle = ATOM; estyle = ATOM;
else else
error->all(FLERR, "Variable {} for fix efield is invalid style", estr); error->all(FLERR, "Variable {} for fix {} is invalid style", estr, style);
} else } else
estyle = NONE; estyle = NONE;
@ -188,7 +189,7 @@ void FixEfield::init()
if (idregion) { if (idregion) {
region = domain->get_region_by_id(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) if (xstyle == ATOM || ystyle == ATOM || zstyle == ATOM)
@ -199,15 +200,15 @@ void FixEfield::init()
varflag = CONSTANT; varflag = CONSTANT;
if (muflag && varflag == ATOM) 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) 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) 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) 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")) { if (utils::strmatch(update->integrate_style, "^respa")) {
ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels - 1; ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels - 1;
@ -254,7 +255,7 @@ void FixEfield::post_force(int vflag)
// reallocate efield array if necessary // reallocate efield array if necessary
if (varflag == ATOM && atom->nmax > maxatom) { if ((varflag == ATOM) && (atom->nmax > maxatom)) {
maxatom = atom->nmax; maxatom = atom->nmax;
memory->destroy(efield); memory->destroy(efield);
memory->create(efield, maxatom, 4, "efield:efield"); memory->create(efield, maxatom, 4, "efield:efield");