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improve error messages for group command and more unit tests

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This commit is contained in:
Axel Kohlmeyer
2023-01-17 07:16:51 -05:00
parent 62d5ffd5c9
commit 8f2c3cfda9
2 changed files with 198 additions and 49 deletions
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64
src/group.cpp
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@ -95,13 +95,13 @@ void Group::assign(int narg, char **arg)
if (domain->box_exist == 0)
error->all(FLERR,"Group command before simulation box is defined");
if (narg < 2) error->all(FLERR,"Illegal group command");
if (narg < 2) utils::missing_cmd_args(FLERR, "group", error);
// delete the group if not being used elsewhere
// clear mask of each atom assigned to this group
if (strcmp(arg[1],"delete") == 0) {
if (narg != 2) error->all(FLERR,"Illegal group command: too many arguments");
if (narg != 2) error->all(FLERR,"Illegal group delete command: too many arguments");
int igroup = find(arg[0]);
if (igroup == -1) error->all(FLERR,"Could not find group delete group ID {}",arg[0]);
if (igroup == 0) error->all(FLERR,"Cannot delete group all");
@ -137,7 +137,7 @@ void Group::assign(int narg, char **arg)
if (strcmp(arg[1],"clear") == 0) {
int igroup = find(arg[0]);
if (igroup == -1) error->all (FLERR,"Could not find group clear group ID");
if (igroup == -1) error->all (FLERR,"Could not find group clear group ID {}",arg[0]);
if (igroup == 0) error->all (FLERR,"Cannot clear group all");
int *mask = atom->mask;
@ -155,7 +155,7 @@ void Group::assign(int narg, char **arg)
bool created = false;
if (igroup == -1) {
if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups");
if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups (max. {})", MAX_GROUP);
igroup = find_unused();
names[igroup] = utils::strdup(arg[0]);
ngroup++;
@ -173,10 +173,10 @@ void Group::assign(int narg, char **arg)
if (strcmp(arg[1],"region") == 0) {
if (narg != 3) error->all(FLERR,"Illegal group command");
if (narg != 3) error->all(FLERR,"Illegal group region command");
auto region = domain->get_region_by_id(arg[2]);
if (!region) error->all(FLERR,"Group region {} does not exist", arg[2]);
if (!region) error->all(FLERR,"Region {} for group region does not exist", arg[2]);
region->init();
region->prematch();
@ -188,7 +188,7 @@ void Group::assign(int narg, char **arg)
} else if (strcmp(arg[1],"empty") == 0) {
if (narg != 2) error->all(FLERR,"Illegal group command");
if (narg != 2) error->all(FLERR,"Illegal group empty command");
// nothing else to do here
// style = type, molecule, id
@ -197,7 +197,7 @@ void Group::assign(int narg, char **arg)
} else if (strcmp(arg[1],"type") == 0 || strcmp(arg[1],"molecule") == 0 ||
strcmp(arg[1],"id") == 0) {
if (narg < 3) error->all(FLERR,"Illegal group command");
if (narg < 3) utils::missing_cmd_args(FLERR, std::string("group ")+arg[1], error);
int category=NONE;
if (strcmp(arg[1],"type") == 0) category = TYPE;
@ -205,10 +205,10 @@ void Group::assign(int narg, char **arg)
else if (strcmp(arg[1],"id") == 0) category = ID;
if ((category == MOLECULE) && (!atom->molecule_flag))
error->all(FLERR,"Group command requires atom attribute molecule");
error->all(FLERR,"Group molecule command requires atom attribute molecule");
if ((category == ID) && (!atom->tag_enable))
error->all(FLERR,"Group command requires atom IDs");
error->all(FLERR,"Group id command requires atom IDs");
// args = logical condition
@ -320,8 +320,7 @@ void Group::assign(int narg, char **arg)
delta = values.next_tagint();
} else throw TokenizerException("Syntax error","");
} catch (TokenizerException &e) {
error->all(FLERR,"Incorrect range string "
"'{}': {}",arg[iarg],e.what());
error->all(FLERR,"Incorrect range string '{}': {}",arg[iarg],e.what());
}
if (delta < 1)
error->all(FLERR,"Illegal range increment value");
@ -346,9 +345,9 @@ void Group::assign(int narg, char **arg)
} else if (strcmp(arg[1],"variable") == 0) {
int ivar = input->variable->find(arg[2]);
if (ivar < 0) error->all(FLERR,"Variable name for group does not exist");
if (ivar < 0) error->all(FLERR,"Variable name {} for group does not exist",arg[2]);
if (!input->variable->atomstyle(ivar))
error->all(FLERR,"Variable for group is invalid style");
error->all(FLERR,"Variable {} for group is invalid style",arg[2]);
double *aflag;
@ -368,20 +367,20 @@ void Group::assign(int narg, char **arg)
} else if (strcmp(arg[1],"include") == 0) {
if (narg != 3) error->all(FLERR,"Illegal group command");
if (narg != 3) error->all(FLERR,"Illegal group include command");
if (strcmp(arg[2],"molecule") == 0) {
if (!atom->molecule_flag)
error->all(FLERR,"Group command requires atom attribute molecule");
error->all(FLERR,"Group include molecule command requires atom attribute molecule");
add_molecules(igroup,bit);
} else error->all(FLERR,"Illegal group command");
} else error->all(FLERR,"Unknown group include keyword {}",arg[2]);
// style = subtract
} else if (strcmp(arg[1],"subtract") == 0) {
if (narg < 4) error->all(FLERR,"Illegal group command");
if (narg < 4) utils::missing_cmd_args(FLERR, "group subtract", error);
int length = narg-2;
std::vector<int> list(length);
@ -389,9 +388,8 @@ void Group::assign(int narg, char **arg)
int jgroup;
for (int iarg = 2; iarg < narg; iarg++) {
jgroup = find(arg[iarg]);
if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
if (dynamic[jgroup])
error->all(FLERR,"Cannot subtract groups using a dynamic group");
if (jgroup == -1) error->all(FLERR,"Group ID {} does not exist", arg[iarg]);
if (dynamic[jgroup]) error->all(FLERR,"Cannot subtract dynamic groups");
list[iarg-2] = jgroup;
}
@ -417,7 +415,7 @@ void Group::assign(int narg, char **arg)
} else if (strcmp(arg[1],"union") == 0) {
if (narg < 3) error->all(FLERR,"Illegal group command");
if (narg < 3) utils::missing_cmd_args(FLERR, "group union", error);
int length = narg-2;
std::vector<int> list(length);
@ -425,9 +423,8 @@ void Group::assign(int narg, char **arg)
int jgroup;
for (int iarg = 2; iarg < narg; iarg++) {
jgroup = find(arg[iarg]);
if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
if (dynamic[jgroup])
error->all(FLERR,"Cannot union groups using a dynamic group");
if (jgroup == -1) error->all(FLERR,"Group ID {} does not exist",arg[iarg]);
if (dynamic[jgroup]) error->all(FLERR,"Cannot union groups from a dynamic group");
list[iarg-2] = jgroup;
}
@ -445,7 +442,7 @@ void Group::assign(int narg, char **arg)
} else if (strcmp(arg[1],"intersect") == 0) {
if (narg < 4) error->all(FLERR,"Illegal group command");
if (narg < 4) utils::missing_cmd_args(FLERR, "group intersect", error);
int length = narg-2;
std::vector<int> list(length);
@ -453,7 +450,7 @@ void Group::assign(int narg, char **arg)
int jgroup;
for (int iarg = 2; iarg < narg; iarg++) {
jgroup = find(arg[iarg]);
if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
if (jgroup == -1) error->all(FLERR,"Group ID {} does not exist",arg[iarg]);
if (dynamic[jgroup])
error->all(FLERR,"Cannot intersect groups using a dynamic group");
list[iarg-2] = jgroup;
@ -481,7 +478,7 @@ void Group::assign(int narg, char **arg)
if (strcmp(arg[0],arg[2]) == 0)
error->all(FLERR,"Group dynamic cannot reference itself");
if (find(arg[2]) < 0)
error->all(FLERR,"Group dynamic parent group does not exist");
error->all(FLERR,"Group dynamic parent group {} does not exist", arg[2]);
if (igroup == 0) error->all(FLERR,"Group all cannot be made dynamic");
// if group is already dynamic, delete existing FixGroup
@ -501,7 +498,7 @@ void Group::assign(int narg, char **arg)
} else if (strcmp(arg[1],"static") == 0) {
if (narg != 2) error->all(FLERR,"Illegal group command");
if (narg != 2) error->all(FLERR,"Illegal group static command");
if (dynamic[igroup])
modify->delete_fix(std::string("GROUP_") + names[igroup]);
@ -510,7 +507,7 @@ void Group::assign(int narg, char **arg)
// not a valid group style
} else error->all(FLERR,"Illegal group command");
} else error->all(FLERR,"Unknown group command keyword: {}",arg[1]);
} catch (LAMMPSException & e) {
// undo created group in case of an error
@ -569,7 +566,7 @@ void Group::create(const std::string &name, int *flag)
int igroup = find(name);
if (igroup == -1) {
if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups");
if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups (max. {})", MAX_GROUP);
igroup = find_unused();
names[igroup] = utils::strdup(name);
ngroup++;
@ -606,7 +603,7 @@ int Group::find_or_create(const char *name)
int igroup = find(name);
if (igroup >= 0) return igroup;
if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups");
if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups (max. {})", MAX_GROUP);
igroup = find_unused();
names[igroup] = utils::strdup(name);
ngroup++;
@ -1725,8 +1722,7 @@ void Group::omega(double *angmom, double inertia[3][3], double *w)
} else {
int ierror = MathEigen::jacobi3(inertia, idiag, evectors);
if (ierror) error->all(FLERR,
"Insufficient Jacobi rotations for group::omega");
if (ierror) error->all(FLERR, "Insufficient Jacobi rotations for group::omega");
ex[0] = evectors[0][0];
ex[1] = evectors[1][0];

183
unittest/commands/test_groups.cpp
View File

@ -109,9 +109,9 @@ TEST_F(GroupTest, EmptyDelete)
command("atom_modify first new5");
END_HIDE_OUTPUT();
ASSERT_EQ(group->ngroup, 7);
TEST_FAILURE(".*ERROR: Illegal group command.*", command("group new3 xxx"););
TEST_FAILURE(".*ERROR: Illegal group command.*", command("group new3 empty xxx"););
TEST_FAILURE(".*ERROR: Group command requires atom attribute molecule.*",
TEST_FAILURE(".*ERROR: Unknown group command keyword: xxx.*", command("group new3 xxx"););
TEST_FAILURE(".*ERROR: Illegal group empty command.*", command("group new3 empty xxx"););
TEST_FAILURE(".*ERROR: Group include molecule command requires atom attribute molecule.*",
command("group new2 include molecule"););
BEGIN_HIDE_OUTPUT();
@ -119,7 +119,8 @@ TEST_F(GroupTest, EmptyDelete)
END_HIDE_OUTPUT();
ASSERT_EQ(group->ngroup, 6);
TEST_FAILURE(".*ERROR: Illegal group command.*", command("group new2 delete xxx"););
TEST_FAILURE(".*ERROR: Illegal group delete command: too many arguments.*",
command("group new2 delete xxx"););
TEST_FAILURE(".*ERROR: Cannot delete group all.*", command("group all delete"););
TEST_FAILURE(".*ERROR: Could not find group delete.*", command("group new0 delete"););
TEST_FAILURE(".*ERROR: Cannot delete group new2 currently used by fix.*",
@ -150,8 +151,9 @@ TEST_F(GroupTest, RegionClear)
ASSERT_EQ(group->count(group->find("all")), lmp->atom->natoms);
ASSERT_EQ(group->count_all(), lmp->atom->natoms);
TEST_FAILURE(".*ERROR: Illegal group command.*", command("group three region left xxx"););
TEST_FAILURE(".*ERROR: Group region dummy does not exist.*",
TEST_FAILURE(".*ERROR: Illegal group region command.*",
command("group three region left xxx"););
TEST_FAILURE(".*ERROR: Region dummy for group region does not exist.*",
command("group four region dummy"););
BEGIN_HIDE_OUTPUT();
@ -221,10 +223,11 @@ TEST_F(GroupTest, SelectRestart)
command("group six clear");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Group ID does not exist.*", command("group four union one two xxx"););
TEST_FAILURE(".*ERROR: Group ID does not exist.*",
TEST_FAILURE(".*ERROR: Group ID xxx does not exist.*",
command("group four union one two xxx"););
TEST_FAILURE(".*ERROR: Group ID xxx does not exist.*",
command("group five subtract all half xxx"););
TEST_FAILURE(".*ERROR: Group ID does not exist.*",
TEST_FAILURE(".*ERROR: Group ID xxx does not exist.*",
command("group five intersect half top xxx"););
}
@ -248,7 +251,8 @@ TEST_F(GroupTest, Molecular)
ASSERT_NEAR(group->charge(group->find("top")), 0, 1.0e-14);
ASSERT_NEAR(group->charge(group->find("right"), domain->get_region_by_id("top")), 0, 1.0e-14);
TEST_FAILURE(".*ERROR: Illegal group command.*", command("group three include xxx"););
TEST_FAILURE(".*ERROR: Unknown group include keyword xxx.*",
command("group three include xxx"););
}
TEST_F(GroupTest, Dynamic)
@ -286,9 +290,9 @@ TEST_F(GroupTest, Dynamic)
command("run 10 post no");
END_HIDE_OUTPUT();
ASSERT_EQ(group->count(group->find("grow")), 20);
TEST_FAILURE(".*ERROR: Cannot subtract groups using a dynamic group.*",
TEST_FAILURE(".*ERROR: Cannot subtract dynamic groups.*",
command("group chunk subtract half grow"););
TEST_FAILURE(".*ERROR: Cannot union groups using a dynamic group.*",
TEST_FAILURE(".*ERROR: Cannot union groups from a dynamic group.*",
command("group chunk union half grow"););
TEST_FAILURE(".*ERROR: Cannot intersect groups using a dynamic group.*",
command("group chunk intersect half grow"););
@ -301,14 +305,163 @@ TEST_F(GroupTest, Dynamic)
TEST_FAILURE(".*ERROR: Group dynamic cannot reference itself.*",
command("group half dynamic half region top"););
TEST_FAILURE(".*ERROR: Group dynamic parent group does not exist.*",
TEST_FAILURE(".*ERROR: Group dynamic parent group dummy does not exist.*",
command("group half dynamic dummy region top"););
TEST_FAILURE(".*ERROR: Variable for group is invalid style.*",
TEST_FAILURE(".*ERROR: Variable ramp for group is invalid style.*",
command("group ramp variable ramp"););
TEST_FAILURE(".*ERROR: Variable name for group does not exist.*",
TEST_FAILURE(".*ERROR: Variable name grow for group does not exist.*",
command("group ramp variable grow"););
}
constexpr double EPSILON = 1.0e-14;
TEST_F(GroupTest, VariableFunctions)
{
molecular_system();
BEGIN_HIDE_OUTPUT();
command("group one region left");
command("group two region right");
command("group three empty");
command("group four region top");
command("set atom 5 charge $(1.0+2.0*sin(PI/32*5))");
command("set atom 12 charge $(-1.0+2.0*sin(PI/32*12))");
command("set atom 25 charge $(2.0+2.0*sin(PI/32*25))");
command("set atom 32 charge $(-2.0+2.0*sin(PI/32*32))");
command("pair_style lj/cut 5.0");
command("pair_coeff * * 0.4 3.0");
command("pair_coeff 2 2 0.5 3.3");
command("pair_coeff 3 3 0.2 3.5");
command("run 0 post no");
END_HIDE_OUTPUT();
int one = group->find("one");
int two = group->find("two");
int three = group->find("three");
int four = group->find("four");
auto right = domain->get_region_by_id("right");
auto left = domain->get_region_by_id("left");
auto top = domain->get_region_by_id("top");
EXPECT_EQ(group->count_all(), 64);
EXPECT_EQ(group->count(one), 16);
EXPECT_EQ(group->count(two), 16);
EXPECT_EQ(group->count(three), 0);
EXPECT_EQ(group->count(four), 16);
EXPECT_EQ(group->count(0, right), 16);
EXPECT_EQ(group->count(one, top), 4);
EXPECT_EQ(group->count(two, right), 16);
EXPECT_EQ(group->count(two, left), 0);
EXPECT_DOUBLE_EQ(group->mass(0), 80.0);
EXPECT_DOUBLE_EQ(group->mass(two), 32.0);
EXPECT_DOUBLE_EQ(group->mass(three), 0.0);
EXPECT_DOUBLE_EQ(group->mass(0, right), 32.0);
EXPECT_DOUBLE_EQ(group->mass(one, top), 8.0);
EXPECT_DOUBLE_EQ(group->mass(two, right), 32.0);
EXPECT_DOUBLE_EQ(group->mass(two, left), 0.0);
EXPECT_NEAR(group->charge(0), 0.0, EPSILON);
EXPECT_NEAR(group->charge(two), -3.0, EPSILON);
EXPECT_NEAR(group->charge(four), 0.0, EPSILON);
EXPECT_NEAR(group->charge(0, right), -3.0, EPSILON);
EXPECT_NEAR(group->charge(one, top), 0.0, EPSILON);
EXPECT_NEAR(group->charge(two, right), -3.0, EPSILON);
EXPECT_NEAR(group->charge(two, left), 0.0, EPSILON);
double bounds[6];
group->bounds(0, bounds);
EXPECT_DOUBLE_EQ(bounds[0], -1.875);
EXPECT_DOUBLE_EQ(bounds[1], 1.125);
EXPECT_DOUBLE_EQ(bounds[2], -1.875);
EXPECT_DOUBLE_EQ(bounds[3], 1.125);
EXPECT_DOUBLE_EQ(bounds[4], -1.875);
EXPECT_DOUBLE_EQ(bounds[5], 1.125);
group->bounds(one, bounds);
EXPECT_DOUBLE_EQ(bounds[0], -1.875);
EXPECT_DOUBLE_EQ(bounds[1], -1.875);
EXPECT_DOUBLE_EQ(bounds[2], -1.875);
EXPECT_DOUBLE_EQ(bounds[3], 1.125);
EXPECT_DOUBLE_EQ(bounds[4], -1.875);
EXPECT_DOUBLE_EQ(bounds[5], 1.125);
group->bounds(0, bounds, right);
EXPECT_DOUBLE_EQ(bounds[0], 1.125);
EXPECT_DOUBLE_EQ(bounds[1], 1.125);
EXPECT_DOUBLE_EQ(bounds[2], -1.875);
EXPECT_DOUBLE_EQ(bounds[3], 1.125);
EXPECT_DOUBLE_EQ(bounds[4], -1.875);
EXPECT_DOUBLE_EQ(bounds[5], 1.125);
group->bounds(one, bounds, top);
EXPECT_DOUBLE_EQ(bounds[0], -1.875);
EXPECT_DOUBLE_EQ(bounds[1], -1.875);
EXPECT_DOUBLE_EQ(bounds[2], -1.875);
EXPECT_DOUBLE_EQ(bounds[3], -1.875);
EXPECT_DOUBLE_EQ(bounds[4], -1.875);
EXPECT_DOUBLE_EQ(bounds[5], 1.125);
double center[3];
group->xcm(0, 80.0, center);
EXPECT_DOUBLE_EQ(center[0], -0.375);
EXPECT_DOUBLE_EQ(center[1], -0.375);
EXPECT_DOUBLE_EQ(center[2], -0.375);
group->xcm(two, 32.0, center);
EXPECT_DOUBLE_EQ(center[0], 1.125);
EXPECT_DOUBLE_EQ(center[1], -0.375);
EXPECT_DOUBLE_EQ(center[2], -0.375);
group->xcm(three, 0.0, center);
EXPECT_DOUBLE_EQ(center[0], 0);
EXPECT_DOUBLE_EQ(center[1], 0);
EXPECT_DOUBLE_EQ(center[2], 0);
group->xcm(one, 8.0, center, top);
EXPECT_DOUBLE_EQ(center[0], -1.875);
EXPECT_DOUBLE_EQ(center[1], -1.875);
EXPECT_DOUBLE_EQ(center[2], -0.375);
group->vcm(one, 80.0, center);
EXPECT_DOUBLE_EQ(center[0], 0);
EXPECT_DOUBLE_EQ(center[1], 0);
EXPECT_DOUBLE_EQ(center[2], 0);
group->vcm(one, 8.0, center, top);
EXPECT_DOUBLE_EQ(center[0], 0);
EXPECT_DOUBLE_EQ(center[1], 0);
EXPECT_DOUBLE_EQ(center[2], 0);
group->fcm(0, center);
EXPECT_NEAR(center[0], 1.9375372195540308e-08, EPSILON);
EXPECT_NEAR(center[1], -1.0289756668946382e-07, EPSILON);
EXPECT_NEAR(center[2], -1.3366961142124989e-07, EPSILON);
group->fcm(two, center);
EXPECT_NEAR(center[0], 2.4316524016576579e-08, EPSILON);
EXPECT_NEAR(center[1], -6.0179227712175987e-08, EPSILON);
EXPECT_NEAR(center[2], -1.4393012942592875e-07, EPSILON);
group->fcm(three, center);
EXPECT_NEAR(center[0], 0, EPSILON);
EXPECT_NEAR(center[1], 0, EPSILON);
EXPECT_NEAR(center[2], 0, EPSILON);
group->fcm(one, center, top);
EXPECT_NEAR(center[0], -5.5879354476928711e-09, EPSILON);
EXPECT_NEAR(center[1], -1.6743454178680395e-08, EPSILON);
EXPECT_NEAR(center[2], 2.6166095290491853e-08, EPSILON);
EXPECT_DOUBLE_EQ(group->ke(one), 0);
EXPECT_DOUBLE_EQ(group->ke(one, top), 0);
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)