/* Retrun pointgroup.number = 0 if failed */
Pointgroup ptg_get_transformation_matrix(int transform_mat[3][3],
SPGCONST int rotations[][3][3],
const int num_rotations)
{
int i, j, pg_num;
int axes[3];
PointSymmetry pointsym;
Pointgroup pointgroup;
debug_print("ptg_get_transformation_matrix:\n");
for (i = 0; i < 3; i++) {
for (j = 0; j < 3; j++) {
transform_mat[i][j] = 0;
}
}
pg_num = get_pointgroup_number_by_rotations(rotations, num_rotations);
if (pg_num > 0) {
pointgroup = ptg_get_pointgroup(pg_num);
pointsym = ptg_get_pointsymmetry(rotations, num_rotations);
get_axes(axes, pointgroup.laue, &pointsym);
set_transformation_matrix(transform_mat, axes);
} else {
pointgroup = ptg_get_pointgroup(0);
}
return pointgroup;
}
static int get_pointgroup_number_by_rotations(SPGCONST int rotations[][3][3],
const int num_rotations)
{
PointSymmetry pointsym;
pointsym = ptg_get_pointsymmetry(rotations, num_rotations);
return get_pointgroup_number(&pointsym);
}
/* Return spacegroup.number = 0 if failed */
static Spacegroup search_spacegroup(SPGCONST Cell * primitive,
const int candidates[],
const int num_candidates,
const double symprec)
{
int hall_number;
double conv_lattice[3][3];
double origin_shift[3];
Spacegroup spacegroup;
Symmetry *symmetry;
PointSymmetry pointsym;
debug_print("search_spacegroup (tolerance = %f):\n", symprec);
symmetry = NULL;
hall_number = 0;
spacegroup.number = 0;
if ((symmetry = sym_get_operation(primitive, symprec)) == NULL) {
goto ret;
}
pointsym = ptg_get_pointsymmetry(symmetry->rot, symmetry->size);
if (pointsym.size < symmetry->size) {
warning_print("spglib: Point symmetry of primitive cell is broken. ");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
sym_free_symmetry(symmetry);
symmetry = NULL;
goto ret;
}
hall_number = iterative_search_hall_number(origin_shift,
conv_lattice,
candidates,
num_candidates,
primitive,
symmetry,
symprec);
sym_free_symmetry(symmetry);
symmetry = NULL;
spacegroup = get_spacegroup(hall_number, origin_shift, conv_lattice);
ret:
return spacegroup;
}
