Spacegroup spa_get_spacegroup( SPGCONST Cell * cell,
const double symprec )
{
Cell *primitive;
int *mapping_table;
Spacegroup spacegroup;
VecDBL *pure_trans;
double tolerance;
pure_trans = sym_get_pure_translation( cell, symprec );
mapping_table = (int*) malloc( sizeof(int) * cell->size );
primitive = prm_get_primitive( mapping_table, cell, pure_trans, symprec );
free( mapping_table );
mapping_table = NULL;
/* In some case, tolerance (symprec) to find primitive lattice is reduced. */
/* The reduced tolerance should be used to find symmetry operations. */
tolerance = prm_get_tolerance();
if ( primitive->size > -1 ) {
spacegroup = get_spacegroup( primitive, tolerance );
} else {
spacegroup.number = 0;
warning_print("spglib: Space group could not be found ");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
}
cel_free_cell( primitive );
return spacegroup;
}
Spacegroup spa_get_spacegroup( SPGCONST Cell * cell,
const double symprec )
{
Cell *primitive;
int *mapping_table;
Spacegroup spacegroup;
VecDBL *pure_trans;
pure_trans = sym_get_pure_translation( cell, symprec );
mapping_table = (int*) malloc( sizeof(int) * cell->size );
primitive = prm_get_primitive( mapping_table, cell, pure_trans, symprec );
free( mapping_table );
mapping_table = NULL;
if ( primitive->size > 0 ) {
spacegroup = get_spacegroup( primitive, symprec );
} else {
spacegroup.number = 0;
warning_print("spglib: Space group could not be found ");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
}
cel_free_cell( primitive );
return spacegroup;
}
Spacegroup spa_get_spacegroup_with_primitive(SPGCONST Cell * primitive,
const double symprec)
{
Spacegroup spacegroup;
if (primitive->size > 0) {
spacegroup = get_spacegroup(primitive, symprec);
} else {
spacegroup.number = 0;
warning_print("spglib: Space group could not be found ");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
}
return spacegroup;
}
/* 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;
}
Spacegroup spa_get_spacegroup(SPGCONST Cell * cell,
const double symprec)
{
double tolerance;
Cell *primitive;
Spacegroup spacegroup;
primitive = prm_get_primitive(cell, symprec);
tolerance = prm_get_current_tolerance();
if (primitive->size > 0) {
spacegroup = get_spacegroup(primitive, tolerance);
} else {
spacegroup.number = 0;
warning_print("spglib: Space group could not be found ");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
}
cel_free_cell(primitive);
return spacegroup;
}
