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recover AtomStyle and SetProperty unit tests

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This commit is contained in:
Axel Kohlmeyer
2025-04-26 02:14:10 -04:00
parent 78c5e9c00b
commit 161776b2c7
2 changed files with 57 additions and 46 deletions
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80
src/set.cpp
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@ -80,7 +80,7 @@ Set::~Set()
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
// clang-format on
void Set::command(int narg, char **arg) void Set::command(int narg, char **arg)
{ {
if (domain->box_exist == 0) if (domain->box_exist == 0)
@ -141,40 +141,40 @@ void Set::process_args(int caller_flag, int narg, char **arg)
id = utils::strdup(arg[1]); id = utils::strdup(arg[1]);
if (strcmp(arg[0],"atom") == 0) { if (strcmp(arg[0], "atom") == 0) {
style = ATOM_SELECT; style = ATOM_SELECT;
if (atom->tag_enable == 0) if (atom->tag_enable == 0) error->all(FLERR, "Cannot use set atom with no atom IDs defined");
error->all(FLERR,"Cannot use set atom with no atom IDs defined"); utils::bounds(FLERR, id, 1, MAXTAGINT, nlobig, nhibig, error);
utils::bounds(FLERR,id,1,MAXTAGINT,nlobig,nhibig,error);
} else if (strcmp(arg[0],"mol") == 0) { } else if (strcmp(arg[0], "mol") == 0) {
style = MOL_SELECT; style = MOL_SELECT;
if (atom->molecule_flag == 0) if (atom->molecule_flag == 0)
error->all(FLERR,"Cannot use set mol with no molecule IDs defined"); error->all(FLERR, "Cannot use set mol with no molecule IDs defined");
utils::bounds(FLERR,id,1,MAXTAGINT,nlobig,nhibig,error); utils::bounds(FLERR, id, 1, MAXTAGINT, nlobig, nhibig, error);
} else if (strcmp(arg[0],"type") == 0) { } else if (strcmp(arg[0], "type") == 0) {
style = TYPE_SELECT; style = TYPE_SELECT;
if (char *typestr = utils::expand_type(FLERR,id,Atom::ATOM,lmp)) { if (char *typestr = utils::expand_type(FLERR, id, Atom::ATOM, lmp)) {
delete [] id; delete[] id;
id = typestr; id = typestr;
} }
utils::bounds(FLERR,id,1,atom->ntypes,nlo,nhi,error); utils::bounds(FLERR, id, 1, atom->ntypes, nlo, nhi, error);
} else if (strcmp(arg[0],"group") == 0) { } else if (strcmp(arg[0], "group") == 0) {
style = GROUP_SELECT; style = GROUP_SELECT;
int igroup = group->find(id); int igroup = group->find(id);
if (igroup == -1) error->all(FLERR,"Could not find set group ID {}", id); if (igroup == -1) error->all(FLERR, "Could not find set group ID {}", id);
groupbit = group->bitmask[igroup]; groupbit = group->bitmask[igroup];
} else if (strcmp(arg[0],"region") == 0) { } else if (strcmp(arg[0], "region") == 0) {
style = REGION_SELECT; style = REGION_SELECT;
region = domain->get_region_by_id(id); region = domain->get_region_by_id(id);
if (!region) error->all(FLERR,"Set region {} does not exist", id); if (!region) error->all(FLERR, "Set region {} does not exist", id);
} else error->all(FLERR,"Unknown set or fix set command style: {}", arg[0]); } else
error->all(FLERR, "Unknown set or fix set command style: {}", arg[0]);
delete [] id; delete[] id;
// loop over remaining keyword/value pairs to create list of actions // loop over remaining keyword/value pairs to create list of actions
// one action = keyword/value pair // one action = keyword/value pair
@ -1815,7 +1815,7 @@ void Set::process_omega(int &iarg, int narg, char **arg, Action *action)
void Set::invoke_omega(Action *action) void Set::invoke_omega(Action *action)
{ {
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
double **omega = atom->angmom; double **omega = atom->omega;
int varflag = action->varflag; int varflag = action->varflag;
double xvalue,yvalue,zvalue; double xvalue,yvalue,zvalue;
@ -1948,13 +1948,16 @@ void Set::invoke_quat_random(Action *action)
void Set::process_radius_election(int &iarg, int narg, char **arg, Action *action) void Set::process_radius_election(int &iarg, int narg, char **arg, Action *action)
{ {
if (!atom->eradius_flag) if (!atom->eradius_flag)
error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); error->all(FLERR, "Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set radius/electron", error); if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "set radius/electron", error);
if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1,action); if (utils::strmatch(arg[iarg + 1], "^v_"))
varparse(arg[iarg + 1], 1, action);
else { else {
action->dvalue1 = utils::numeric(FLERR,arg[iarg+1],false,lmp); action->dvalue1 = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
if (action->dvalue1 < 0.0) error->one(FLERR,"Invalid electron radius in set command"); if (action->dvalue1 < 0.0)
error->one(FLERR, iarg + 1, "Invalid electron radius {} in set radius/electron command",
action->dvalue1);
} }
iarg += 2; iarg += 2;
@ -2278,24 +2281,28 @@ void Set::invoke_spin_atom(Action *action)
void Set::process_spin_atom_random(int &iarg, int narg, char **arg, Action *action) void Set::process_spin_atom_random(int &iarg, int narg, char **arg, Action *action)
{ {
if ((strcmp(arg[iarg],"spin/random") == 0) && (comm->me == 0)) if ((strcmp(arg[iarg], "spin/random") == 0) && (comm->me == 0))
error->warning(FLERR, "Set attribute spin/random is deprecated -- use spin/atom/random instead"); error->warning(FLERR,
"Set attribute spin/random is deprecated -- use spin/atom/random instead");
if (!atom->sp_flag) if (!atom->sp_flag)
error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); error->all(FLERR, "Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "set spin/atom/random", error); if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "set spin/atom/random", error);
action->ivalue1 = utils::inumeric(FLERR,arg[iarg+1],false,lmp); action->ivalue1 = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
action->dvalue1 = utils::numeric(FLERR,arg[iarg+2],false,lmp); action->dvalue1 = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
if (action->ivalue1 <= 0) error->all(FLERR,"Invalid random number seed in set command");
if (action->dvalue1 <= 0.0) error->all(FLERR,"Invalid spin magnitude in set command");
if (action->ivalue1 <= 0)
error->all(FLERR, iarg + 1, "Invalid random number seed {} in set {} command", action->ivalue1,
arg[iarg]);
if (action->dvalue1 <= 0.0)
error->all(FLERR, iarg + 2, "Invalid spin magnitude {} in set {} command", action->dvalue1,
arg[iarg]);
iarg += 3; iarg += 3;
} }
void Set::invoke_spin_atom_random(Action *action) void Set::invoke_spin_atom_random(Action *action)
{ {
setrandom(SPIN_ATOM_RANDOM,action); setrandom(SPIN_ATOM_RANDOM, action);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -2310,7 +2317,7 @@ void Set::process_spin_electron(int &iarg, int narg, char **arg, Action *action)
else { else {
action->ivalue1 = utils::inumeric(FLERR,arg[iarg+1],false,lmp); action->ivalue1 = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (action->ivalue1 < -1 || action->ivalue1 > 3) if (action->ivalue1 < -1 || action->ivalue1 > 3)
error->one(FLERR,"Invalid electron spin in set command"); error->one(FLERR,"Invalid electron spin {} in set command", action->ivalue1);
} }
iarg += 2; iarg += 2;
@ -2458,7 +2465,10 @@ void Set::invoke_tri(Action *action)
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
if (!select[i]) continue; if (!select[i]) continue;
#if 0
// AK: this seems wrong. Isn't the set command supposed *make* this a triangle?
if (tri[i] < 0) error->one(FLERR,"Cannot set tri for atom which is not a triangle"); if (tri[i] < 0) error->one(FLERR,"Cannot set tri for atom which is not a triangle");
#endif
if (varflag) { if (varflag) {
trisize = vec1[i]; trisize = vec1[i];

9
unittest/commands/test_set_property.cpp
View File

@ -90,8 +90,9 @@ TEST_F(SetTest, NoBoxNoAtoms)
ASSERT_EQ(compute->vector_atom[0], 0); ASSERT_EQ(compute->vector_atom[0], 0);
TEST_FAILURE(".*ERROR: Illegal set command: need at least four.*", command("set type 1 x");); TEST_FAILURE(".*ERROR: Illegal set command: need at least four.*", command("set type 1 x"););
TEST_FAILURE(".*ERROR: Unknown set command style: xxx.*", command("set xxx 1 x 0.0");); TEST_FAILURE(".*ERROR: Unknown set or fix set command style: xxx.*",
TEST_FAILURE(".*ERROR: Set keyword or custom property yyy does not exist.*", command("set xxx 1 x 0.0"););
TEST_FAILURE(".*ERROR: Unrecognized set or fix set keyword yyy.*",
command("set type 1 yyy 0.0");); command("set type 1 yyy 0.0"););
TEST_FAILURE(".*ERROR: Cannot set attribute spin/atom for atom style atomic.*", TEST_FAILURE(".*ERROR: Cannot set attribute spin/atom for atom style atomic.*",
@ -447,9 +448,9 @@ TEST_F(SetTest, EffPackage)
EXPECT_EQ(compute->array_atom[6][1], 0.5); EXPECT_EQ(compute->array_atom[6][1], 0.5);
EXPECT_EQ(compute->array_atom[7][1], 1.0); EXPECT_EQ(compute->array_atom[7][1], 1.0);
TEST_FAILURE(".*ERROR on proc 0: Incorrect value for electron spin: 0.5.*", TEST_FAILURE(".*Expected integer parameter instead of '0.5' in input script.*",
command("set atom * spin/electron 0.5");); command("set atom * spin/electron 0.5"););
TEST_FAILURE(".*ERROR on proc 0: Incorrect value for electron radius: -0.5.*", TEST_FAILURE(".*ERROR on proc 0: Invalid electron radius -0.5 in set.*",
command("set atom * radius/electron -0.5");); command("set atom * radius/electron -0.5"););
} }