static int get_schoenflies(char symbol[10],
SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const double symprec)
{
Cell *cell;
Primitive *primitive;
Spacegroup spacegroup;
cell = NULL;
primitive = NULL;
spacegroup.number = 0;
cell = cel_alloc_cell(num_atom);
cel_set_cell(cell, lattice, position, types);
if ((primitive = spa_get_spacegroup(&spacegroup, cell, symprec)) != NULL) {
prm_free_primitive(primitive);
if (spacegroup.number > 0) {
strcpy(symbol, spacegroup.schoenflies);
}
}
cel_free_cell(cell);
return spacegroup.number;
}
/* Return NULL if failed */
static Primitive * get_primitive(SPGCONST Cell * cell, const double symprec)
{
int i, attempt;
double tolerance;
Primitive *primitive;
VecDBL * pure_trans;
debug_print("get_primitive (tolerance = %f):\n", symprec);
primitive = NULL;
pure_trans = NULL;
if ((primitive = prm_alloc_primitive(cell->size)) == NULL) {
return NULL;
}
tolerance = symprec;
for (attempt = 0; attempt < 100; attempt++) {
if ((pure_trans = sym_get_pure_translation(cell, tolerance)) == NULL) {
goto cont;
}
if (pure_trans->size == 1) {
if ((primitive->cell = get_cell_with_smallest_lattice(cell, tolerance))
!= NULL) {
for (i = 0; i < cell->size; i++) {
primitive->mapping_table[i] = i;
}
goto found;
}
} else {
if ((primitive->cell = get_primitive_cell(primitive->mapping_table,
cell,
pure_trans,
tolerance)) != NULL) {
goto found;
}
}
mat_free_VecDBL(pure_trans);
cont:
tolerance *= REDUCE_RATE;
warning_print("spglib: Reduce tolerance to %f ", tolerance);
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
}
prm_free_primitive(primitive);
return NULL;
found:
primitive->tolerance = tolerance;
mat_free_VecDBL(pure_trans);
return primitive;
}
/* NULL is returned if failed */
Primitive * spa_get_spacegroup(Spacegroup * spacegroup,
SPGCONST Cell * cell,
const double symprec)
{
int attempt;
double tolerance;
Primitive *primitive;
debug_print("spa_get_spacegroup (tolerance = %f):\n", symprec);
primitive = NULL;
tolerance = symprec;
for (attempt = 0; attempt < 100; attempt++) {
if ((primitive = prm_get_primitive(cell, tolerance)) == NULL) {
goto cont;
}
*spacegroup = search_spacegroup(primitive->cell,
spacegroup_to_hall_number,
230,
primitive->tolerance);
if (spacegroup->number > 0) {
break;
} else {
prm_free_primitive(primitive);
primitive = NULL;
}
cont:
warning_print("spglib: Attempt %d tolerance = %f failed.",
attempt, tolerance);
warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
tolerance *= REDUCE_RATE;
}
if (primitive == NULL) {
warning_print("spglib: Space group could not be found ");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
}
return primitive;
}
/* Return 0 if failed */
static int find_primitive(double lattice[3][3],
double position[][3],
int types[],
const int num_atom,
const double symprec)
{
int i, num_prim_atom;
Cell *cell;
Primitive *primitive;
cell = NULL;
primitive = NULL;
num_prim_atom = 0;
if ((cell = cel_alloc_cell(num_atom)) == NULL) {
return 0;
}
cel_set_cell(cell, lattice, position, types);
/* find primitive cell */
if ((primitive = prm_get_primitive(cell, symprec)) == NULL) {
cel_free_cell(cell);
return 0;
}
num_prim_atom = primitive->cell->size;
if (num_prim_atom < num_atom && num_prim_atom > 0 ) {
mat_copy_matrix_d3(lattice, primitive->cell->lattice);
for (i = 0; i < primitive->cell->size; i++) {
types[i] = primitive->cell->types[i];
mat_copy_vector_d3(position[i], primitive->cell->position[i]);
}
}
prm_free_primitive(primitive);
cel_free_cell(cell);
return num_prim_atom;
}
/* Return NULL if failed */
static SpglibDataset * get_dataset(SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const int hall_number,
const double symprec)
{
Spacegroup spacegroup;
SpacegroupType spacegroup_type;
SpglibDataset *dataset;
Cell *cell;
Primitive *primitive;
spacegroup.number = 0;
dataset = NULL;
cell = NULL;
primitive = NULL;
if ((dataset = (SpglibDataset*) malloc(sizeof(SpglibDataset))) == NULL) {
warning_print("spglib: Memory could not be allocated.");
return NULL;
}
dataset->spacegroup_number = 0;
strcpy(dataset->international_symbol, "");
strcpy(dataset->hall_symbol, "");
strcpy(dataset->setting, "");
dataset->origin_shift[0] = 0;
dataset->origin_shift[1] = 0;
dataset->origin_shift[2] = 0;
dataset->n_atoms = 0;
dataset->wyckoffs = NULL;
dataset->equivalent_atoms = NULL;
dataset->n_operations = 0;
dataset->rotations = NULL;
dataset->translations = NULL;
dataset->n_brv_atoms = 0;
dataset->brv_positions = NULL;
dataset->brv_types = NULL;
if ((cell = cel_alloc_cell(num_atom)) == NULL) {
free(dataset);
dataset = NULL;
return NULL;
}
cel_set_cell(cell, lattice, position, types);
primitive = spa_get_spacegroup(&spacegroup, cell, symprec);
if ((spacegroup.number > 0) && (primitive != NULL)) {
/* With hall_number > 0, specific choice is searched. */
if (hall_number > 0) {
spacegroup_type = spgdb_get_spacegroup_type(hall_number);
if (spacegroup.number == spacegroup_type.number) {
spacegroup = spa_get_spacegroup_with_hall_number(primitive,
hall_number);
} else {
goto err;
}
if (spacegroup.number == 0) {
goto err;
}
}
if (spacegroup.number > 0) {
if ((set_dataset(dataset,
cell,
primitive->cell,
&spacegroup,
primitive->mapping_table,
primitive->tolerance)) == 0) {
goto err;
}
}
}
cel_free_cell(cell);
prm_free_primitive(primitive);
return dataset;
err:
cel_free_cell(cell);
prm_free_primitive(primitive);
free(dataset);
dataset = NULL;
return NULL;
}
