C++ (Cpp) spgat_refine_cell Examples

Example #1

File: _spglib.c Project: CarstenTUBT/spglib

static PyObject * refine_cell(PyObject *self, PyObject *args)
{
  int num_atom;
  double symprec, angle_tolerance;
  PyArrayObject* lattice;
  PyArrayObject* position;
  PyArrayObject* atom_type;
  if (!PyArg_ParseTuple(args, "OOOidd",
			&lattice,
			&position,
			&atom_type,
			&num_atom,
			&symprec,
			&angle_tolerance)) {
    return NULL;
  }

  double (*lat)[3] = (double(*)[3])PyArray_DATA(lattice);
  SPGCONST double (*pos)[3] = (double(*)[3])PyArray_DATA(position);
  int* typat = (int*)PyArray_DATA(atom_type);

  int num_atom_std = spgat_refine_cell(lat,
				       pos,
				       typat,
				       num_atom,
				       symprec,
				       angle_tolerance);

  return PyLong_FromLong((long) num_atom_std);
}

Example #2

File: _spglib.c Project: akashneo/pymatgen

static PyObject * refine_cell(PyObject *self, PyObject *args)
{
  int i, num_atom;
  double symprec, angle_tolerance;
  PyArrayObject* lattice;
  PyArrayObject* position;
  PyArrayObject* atom_type;
  if (!PyArg_ParseTuple(args, "OOOidd",
			&lattice,
			&position,
			&atom_type,
			&num_atom,
			&symprec,
			&angle_tolerance)) {
    return NULL;
  }

  double (*lat)[3] = (double(*)[3])lattice->data;
  SPGCONST double (*pos)[3] = (double(*)[3])position->data;
  long* typat_long = (long*)atom_type->data;

  int typat[atom_type->dimensions[0]];
  for (i = 0; i < num_atom; i++) {
    typat[i] = (int)typat_long[i];
  }

  int num_atom_brv = spgat_refine_cell(lat,
				       pos,
				       typat,
				       num_atom,
				       symprec,
				       angle_tolerance);

  for (i = 0; i < num_atom_brv; i++) {
    typat_long[i] = typat[i];
  }

  return PyInt_FromLong((long) num_atom_brv);
}