static PyObject * get_symmetry(PyObject *self, PyObject *args)
{
int i, j, k;
double symprec, angle_tolerance;
PyArrayObject* lattice;
PyArrayObject* position;
PyArrayObject* rotation;
PyArrayObject* translation;
PyArrayObject* atom_type;
if (!PyArg_ParseTuple(args, "OOOOOdd",
&rotation,
&translation,
&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 long* types_long = (long*)atom_type->data;
const int num_atom = position->dimensions[0];
long *rot_long = (long*)rotation->data;
double (*trans)[3] = (double(*)[3])translation->data;
const int num_sym_from_array_size = rotation->dimensions[0];
int rot[num_sym_from_array_size][3][3];
int types[num_atom];
for (i = 0; i < num_atom; i++) {
types[i] = (int)types_long[i];
}
/* num_sym has to be larger than num_sym_from_array_size. */
const int num_sym = spgat_get_symmetry(rot,
trans,
num_sym_from_array_size,
lat,
pos,
types,
num_atom,
symprec,
angle_tolerance);
for (i = 0; i < num_sym; i++) {
for (j = 0; j < 3; j++) {
for (k = 0; k < 3; k++) {
rot_long[i*9+j*3+k] = (long)rot[i][j][k];
}
}
}
return PyInt_FromLong((long) num_sym);
}
static PyObject * get_symmetry(PyObject *self, PyObject *args)
{
double symprec, angle_tolerance;
PyArrayObject* lattice;
PyArrayObject* position;
PyArrayObject* rotation;
PyArrayObject* translation;
PyArrayObject* atom_type;
if (!PyArg_ParseTuple(args, "OOOOOdd",
&rotation,
&translation,
&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* types = (int*)PyArray_DATA(atom_type);
const int num_atom = PyArray_DIMS(position)[0];
int (*rot)[3][3] = (int(*)[3][3])PyArray_DATA(rotation);
double (*trans)[3] = (double(*)[3])PyArray_DATA(translation);
const int num_sym_from_array_size = PyArray_DIMS(rotation)[0];
/* num_sym has to be larger than num_sym_from_array_size. */
const int num_sym = spgat_get_symmetry(rot,
trans,
num_sym_from_array_size,
lat,
pos,
types,
num_atom,
symprec,
angle_tolerance);
return PyLong_FromLong((long) num_sym);
}
