static PyObject * get_spacegroup_type(PyObject *self, PyObject *args)
{
int n, hall_number;
PyObject *array;
SpglibSpacegroupType symbols;
if (!PyArg_ParseTuple(args, "i",&hall_number)) {
return NULL;
}
symbols = spg_get_spacegroup_type(hall_number);
array = PyList_New(5);
n = 0;
PyList_SetItem(array, n, PYUNICODE_FROMSTRING(symbols.schoenflies));
n++;
PyList_SetItem(array, n, PYUNICODE_FROMSTRING(symbols.hall_symbol));
n++;
PyList_SetItem(array, n, PYUNICODE_FROMSTRING(symbols.international));
n++;
PyList_SetItem(array, n, PYUNICODE_FROMSTRING(symbols.international_full));
n++;
PyList_SetItem(array, n, PYUNICODE_FROMSTRING(symbols.international_short));
n++;
return array;
}
static int test_spg_get_spacegroup_type(void)
{
SpglibSpacegroupType spgtype;
spgtype = spg_get_spacegroup_type(446);
printf("*** spg_get_spacegroup_type ***:\n");
if (spgtype.number) {
show_spacegroup_type(spgtype);
return 0;
} else {
return 1;
}
}
static int test_spg_get_spacegroup_type(void)
{
SpglibSpacegroupType spgtype;
spgtype = spg_get_spacegroup_type(446);
printf("*** spg_get_spacegroup_type ***:\n");
printf("Number: %d\n", spgtype.number);
printf("Schoenflies: %s\n", spgtype.schoenflies);
printf("International: %s\n", spgtype.international);
printf("International: %s\n", spgtype.international_full);
printf("International: %s\n", spgtype.international_short);
printf("Hall symbol: %s\n", spgtype.hall_symbol);
return 0;
}
static int test_spg_get_hall_number_from_symmetry(void)
{
double lattice[3][3] = {{4, 0, 0}, {0, 4, 0}, {0, 0, 4}};
double position[][3] = {
{0, 0, 0},
{0.5, 0.5, 0.5}
};
int types[] = {1, 1};
int num_atom = 2;
double symprec = 1e-5;
int hall_number;
SpglibSpacegroupType spgtype;
SpglibDataset *dataset;
printf("*** spg_get_hall_number_from_symmetry ***:\n");
if ((dataset = spg_get_dataset(lattice,
position,
types,
num_atom,
symprec)) == NULL) {
return 0;
}
printf("hall_number = %d is found by spg_get_dataset.\n", dataset->hall_number);
hall_number = spg_get_hall_number_from_symmetry(dataset->rotations,
dataset->translations,
dataset->n_operations,
symprec);
printf("hall_number = %d is found by spg_get_hall_number_from_symmetry.\n",
hall_number);
if (hall_number == dataset->hall_number) {
spgtype = spg_get_spacegroup_type(hall_number);
if (spgtype.number) {
show_spacegroup_type(spgtype);
return 0;
} else {
return 1;
}
} else {
return 0;
}
}
