static PyObject * get_pointgroup(PyObject *self, PyObject *args)
{
PyArrayObject* rotations;
if (! PyArg_ParseTuple(args, "O", &rotations)) {
return NULL;
}
int i, j;
int trans_mat[3][3];
char symbol[6];
PyObject* array, * mat, * vec;
SPGCONST int(*rot)[3][3] = (int(*)[3][3])PyArray_DATA(rotations);
const int num_rot = PyArray_DIMS(rotations)[0];
const int ptg_num = spg_get_pointgroup(symbol, trans_mat, rot, num_rot);
/* Transformation matrix */
mat = PyList_New(3);
for (i = 0; i < 3; i++) {
vec = PyList_New(3);
for (j = 0; j < 3; j++) {
PyList_SetItem(vec, j, PyLong_FromLong((long)trans_mat[i][j]));
}
PyList_SetItem(mat, i, vec);
}
array = PyList_New(3);
PyList_SetItem(array, 0, PYUNICODE_FROMSTRING(symbol));
PyList_SetItem(array, 1, PyLong_FromLong((long) ptg_num));
PyList_SetItem(array, 2, mat);
return array;
}
static PyObject * get_pointgroup(PyObject *self, PyObject *args)
{
PyArrayObject* rotations;
if (! PyArg_ParseTuple(args, "O", &rotations)) {
return NULL;
}
long *rot_long = (long*)rotations->data;
int i, j, k;
int trans_mat[3][3];
char symbol[6];
PyObject* array, * mat, * vec;
const int num_rot = rotations->dimensions[0];
int rot[num_rot][3][3];
for (i = 0; i < num_rot; i++) {
for (j = 0; j < 3; j++) {
for (k = 0; k < 3; k++) {
rot[i][j][k] = (int) rot_long[ i*9 + j*3 + k ];
}
}
}
const int ptg_num = spg_get_pointgroup(symbol, trans_mat, rot, num_rot);
/* Transformation matrix */
mat = PyList_New(3);
for (i = 0; i < 3; i++) {
vec = PyList_New(3);
for (j = 0; j < 3; j++) {
PyList_SetItem(vec, j, PyInt_FromLong((long)trans_mat[i][j]));
}
PyList_SetItem(mat, i, vec);
}
array = PyList_New(3);
PyList_SetItem(array, 0, PyString_FromString(symbol));
PyList_SetItem(array, 1, PyInt_FromLong((long) ptg_num));
PyList_SetItem(array, 2, mat);
return array;
}
static int show_spg_dataset(double lattice[3][3],
const double origin_shift[3],
double position[][3],
const int num_atom,
const int types[])
{
SpglibDataset *dataset;
char ptsymbol[6];
int pt_trans_mat[3][3];
int i, j;
const char *wl = "abcdefghijklmnopqrstuvwxyz";
for ( i = 0; i < num_atom; i++ ) {
for ( j = 0; j < 3; j++ ) {
position[i][j] += origin_shift[j];
}
}
dataset = spg_get_dataset(lattice,
position,
types,
num_atom,
1e-5);
if (dataset == NULL) {
return 1;
}
printf("International: %s (%d)\n", dataset->international_symbol, dataset->spacegroup_number );
printf("Hall symbol: %s\n", dataset->hall_symbol );
if (spg_get_pointgroup(ptsymbol,
pt_trans_mat,
dataset->rotations,
dataset->n_operations)) {
printf("Point group: %s\n", ptsymbol);
printf("Transformation matrix:\n");
for ( i = 0; i < 3; i++ ) {
printf("%f %f %f\n",
dataset->transformation_matrix[i][0],
dataset->transformation_matrix[i][1],
dataset->transformation_matrix[i][2]);
}
printf("Wyckoff letters:\n");
for ( i = 0; i < dataset->n_atoms; i++ ) {
printf("%c ", wl[dataset->wyckoffs[i]]);
}
printf("\n");
printf("Equivalent atoms:\n");
for (i = 0; i < dataset->n_atoms; i++) {
printf("%d ", dataset->equivalent_atoms[i]);
}
printf("\n");
for (i = 0; i < dataset->n_operations; i++) {
printf("--- %d ---\n", i + 1);
for (j = 0; j < 3; j++) {
printf("%2d %2d %2d\n",
dataset->rotations[i][j][0],
dataset->rotations[i][j][1],
dataset->rotations[i][j][2]);
}
printf("%f %f %f\n",
dataset->translations[i][0],
dataset->translations[i][1],
dataset->translations[i][2]);
}
spg_free_dataset(dataset);
return 0;
} else {
spg_free_dataset(dataset);
return 1;
}
}
