static PyObject * get_dataset(PyObject *self, PyObject *args)
{
int i, j, k, n;
double symprec, angle_tolerance;
SpglibDataset *dataset;
PyArrayObject* lattice;
PyArrayObject* position;
PyArrayObject* atom_type;
PyObject *array, *vec, *mat, *rot, *trans, *wyckoffs, *equiv_atoms;
PyObject *std_lattice, *std_types, *std_positions;
if (!PyArg_ParseTuple(args, "OOOdd",
&lattice,
&position,
&atom_type,
&symprec,
&angle_tolerance)) {
return NULL;
}
SPGCONST double (*lat)[3] = (double(*)[3])PyArray_DATA(lattice);
SPGCONST double (*pos)[3] = (double(*)[3])PyArray_DATA(position);
const int num_atom = PyArray_DIMS(position)[0];
const int* typat = (int*)PyArray_DATA(atom_type);
dataset = spgat_get_dataset(lat,
pos,
typat,
num_atom,
symprec,
angle_tolerance);
array = PyList_New(15);
n = 0;
/* Space group number, international symbol, hall symbol */
PyList_SetItem(array, n, PyLong_FromLong((long) dataset->spacegroup_number));
n++;
PyList_SetItem(array, n, PyLong_FromLong((long) dataset->hall_number));
n++;
PyList_SetItem(array, n, PYUNICODE_FROMSTRING(dataset->international_symbol));
n++;
PyList_SetItem(array, n, PYUNICODE_FROMSTRING(dataset->hall_symbol));
n++;
/* 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, PyFloat_FromDouble(dataset->transformation_matrix[i][j]));
}
PyList_SetItem(mat, i, vec);
}
PyList_SetItem(array, n, mat);
n++;
/* Origin shift */
vec = PyList_New(3);
for (i = 0; i < 3; i++) {
PyList_SetItem(vec, i, PyFloat_FromDouble(dataset->origin_shift[i]));
}
PyList_SetItem(array, n, vec);
n++;
/* Rotation matrices */
rot = PyList_New(dataset->n_operations);
for (i = 0; i < dataset->n_operations; i++) {
mat = PyList_New(3);
for (j = 0; j < 3; j++) {
vec = PyList_New(3);
for (k = 0; k < 3; k++) {
PyList_SetItem(vec, k, PyLong_FromLong((long) dataset->rotations[i][j][k]));
}
PyList_SetItem(mat, j, vec);
}
PyList_SetItem(rot, i, mat);
}
PyList_SetItem(array, n, rot);
n++;
/* Translation vectors */
trans = PyList_New(dataset->n_operations);
for (i = 0; i < dataset->n_operations; i++) {
vec = PyList_New(3);
for (j = 0; j < 3; j++) {
PyList_SetItem(vec, j, PyFloat_FromDouble(dataset->translations[i][j]));
}
PyList_SetItem(trans, i, vec);
}
PyList_SetItem(array, n, trans);
n++;
/* Wyckoff letters, Equivalent atoms */
wyckoffs = PyList_New(dataset->n_atoms);
equiv_atoms = PyList_New(dataset->n_atoms);
for (i = 0; i < dataset->n_atoms; i++) {
PyList_SetItem(wyckoffs, i, PyLong_FromLong((long) dataset->wyckoffs[i]));
PyList_SetItem(equiv_atoms, i, PyLong_FromLong((long) dataset->equivalent_atoms[i]));
}
PyList_SetItem(array, n, wyckoffs);
n++;
PyList_SetItem(array, n, equiv_atoms);
n++;
std_lattice = PyList_New(3);
for (i = 0; i < 3; i++) {
vec = PyList_New(3);
for (j = 0; j < 3; j++) {
PyList_SetItem(vec, j, PyFloat_FromDouble(dataset->std_lattice[i][j]));
}
PyList_SetItem(std_lattice, i, vec);
}
PyList_SetItem(array, n, std_lattice);
n++;
/* Standardized unit cell */
std_types = PyList_New(dataset->n_std_atoms);
std_positions = PyList_New(dataset->n_std_atoms);
for (i = 0; i < dataset->n_std_atoms; i++) {
vec = PyList_New(3);
for (j = 0; j < 3; j++) {
PyList_SetItem(vec, j, PyFloat_FromDouble(dataset->std_positions[i][j]));
}
PyList_SetItem(std_types, i, PyLong_FromLong((long) dataset->std_types[i]));
PyList_SetItem(std_positions, i, vec);
}
PyList_SetItem(array, n, std_types);
n++;
PyList_SetItem(array, n, std_positions);
n++;
/* Point group */
PyList_SetItem(array, n, PyLong_FromLong((long) dataset->pointgroup_number));
n++;
PyList_SetItem(array, n, PYUNICODE_FROMSTRING(dataset->pointgroup_symbol));
n++;
spg_free_dataset(dataset);
return array;
}
static PyObject * get_dataset(PyObject *self, PyObject *args)
{
int i, j, k;
double symprec, angle_tolerance;
SpglibDataset *dataset;
PyArrayObject* lattice;
PyArrayObject* position;
PyArrayObject* atom_type;
PyObject* array, *vec, *mat, *rot, *trans, *wyckoffs, *equiv_atoms;
if (!PyArg_ParseTuple(args, "OOOdd",
&lattice,
&position,
&atom_type,
&symprec,
&angle_tolerance)) {
return NULL;
}
SPGCONST double (*lat)[3] = (double(*)[3])lattice->data;
SPGCONST double (*pos)[3] = (double(*)[3])position->data;
const int num_atom = position->dimensions[0];
const int* typat = (int*)atom_type->data;
dataset = spgat_get_dataset(lat,
pos,
typat,
num_atom,
symprec,
angle_tolerance);
array = PyList_New(9);
/* Space group number, international symbol, hall symbol */
PyList_SetItem(array, 0, PyInt_FromLong((long) dataset->spacegroup_number));
PyList_SetItem(array, 1, PyString_FromString(dataset->international_symbol));
PyList_SetItem(array, 2, PyString_FromString(dataset->hall_symbol));
/* 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, PyFloat_FromDouble(dataset->transformation_matrix[i][j]));
}
PyList_SetItem(mat, i, vec);
}
PyList_SetItem(array, 3, mat);
/* Origin shift */
vec = PyList_New(3);
for (i = 0; i < 3; i++) {
PyList_SetItem(vec, i, PyFloat_FromDouble(dataset->origin_shift[i]));
}
PyList_SetItem(array, 4, vec);
/* Rotation matrices */
rot = PyList_New(dataset->n_operations);
for (i = 0; i < dataset->n_operations; i++) {
mat = PyList_New(3);
for (j = 0; j < 3; j++) {
vec = PyList_New(3);
for (k = 0; k < 3; k++) {
PyList_SetItem(vec, k, PyInt_FromLong((long) dataset->rotations[i][j][k]));
}
PyList_SetItem(mat, j, vec);
}
PyList_SetItem(rot, i, mat);
}
PyList_SetItem(array, 5, rot);
/* Translation vectors */
trans = PyList_New(dataset->n_operations);
for (i = 0; i < dataset->n_operations; i++) {
vec = PyList_New(3);
for (j = 0; j < 3; j++) {
PyList_SetItem(vec, j, PyFloat_FromDouble(dataset->translations[i][j]));
}
PyList_SetItem(trans, i, vec);
}
PyList_SetItem(array, 6, trans);
/* Wyckoff letters, Equivalent atoms */
wyckoffs = PyList_New(dataset->n_atoms);
equiv_atoms = PyList_New(dataset->n_atoms);
for (i = 0; i < dataset->n_atoms; i++) {
PyList_SetItem(wyckoffs, i, PyInt_FromLong((long) dataset->wyckoffs[i]));
PyList_SetItem(equiv_atoms, i, PyInt_FromLong((long) dataset->equivalent_atoms[i]));
}
PyList_SetItem(array, 7, wyckoffs);
PyList_SetItem(array, 8, equiv_atoms);
spg_free_dataset(dataset);
return array;
}
