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;
}
int spg_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;
Spacegroup spacegroup;
cell = cel_alloc_cell( num_atom );
cel_set_cell( cell, lattice, position, types );
spacegroup = spa_get_spacegroup( cell, symprec );
if ( spacegroup.number > 0 ) {
strcpy(symbol, spacegroup.schoenflies);
}
cel_free_cell( cell );
return spacegroup.number;
}
/* 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;
}
