/* was not a primitive cell. */
static Symmetry * get_operations(SPGCONST Cell *primitive,
const double symprec,
const double angle_symprec)
{
PointSymmetry lattice_sym;
Symmetry *symmetry;
debug_print("get_operations:\n");
symmetry = NULL;
lattice_sym = get_lattice_symmetry(primitive->lattice,
symprec,
angle_symprec);
if (lattice_sym.size == 0) {
return NULL;
}
if ((symmetry = get_space_group_operations(&lattice_sym,
primitive,
symprec)) == NULL) {
return NULL;
}
return symmetry;
}
/* was not a primitive cell. */
static Symmetry * get_operations(SPGCONST Cell *cell,
const double symprec)
{
int i, j, attempt;
double tolerance;
PointSymmetry lattice_sym;
Symmetry *symmetry, *symmetry_orig, *symmetry_reduced;
Primitive primitive;
debug_print("get_operations:\n");
symmetry_orig = NULL;
lattice_sym = get_lattice_symmetry(cell, symprec);
if (lattice_sym.size == 0) {
debug_print("get_lattice_symmetry failed.\n");
goto end;
}
primitive = prm_get_primitive_and_pure_translations(cell, symprec);
if (primitive.cell->size == 0) {
goto deallocate_and_end;
}
lattice_sym = transform_pointsymmetry(&lattice_sym,
primitive.cell->lattice,
cell->lattice);
if (lattice_sym.size == 0) {
goto deallocate_and_end;
}
symmetry = get_space_group_operations(&lattice_sym,
primitive.cell,
symprec);
if (symmetry->size > 48) {
tolerance = symprec;
for (attempt = 0; attempt < 100; attempt++) {
tolerance *= REDUCE_RATE;
warning_print("spglib: number of symmetry operations for primitive cell > 48 was found. (line %d, %s).\n", __LINE__, __FILE__);
warning_print("tolerance is reduced to %f\n", tolerance);
symmetry_reduced = reduce_operation(primitive.cell,
symmetry,
tolerance);
sym_free_symmetry(symmetry);
symmetry = symmetry_reduced;
if (symmetry_reduced->size > 48) {
;
} else {
break;
}
}
}
symmetry_orig = recover_operations_original(symmetry,
primitive.pure_trans,
cell,
primitive.cell);
sym_free_symmetry(symmetry);
for (i = 0; i < symmetry_orig->size; i++) {
for (j = 0; j < 3; j++) {
symmetry_orig->trans[i][j] -= mat_Nint(symmetry_orig->trans[i][j]);
}
}
deallocate_and_end:
cel_free_cell(primitive.cell);
mat_free_VecDBL(primitive.pure_trans);
end:
if (! symmetry_orig) {
symmetry_orig = sym_alloc_symmetry(0);
}
return symmetry_orig;
}
