/* 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;
}
/* primitive cell with smallest lattice is returned. */
static Primitive get_primitive_and_pure_translation(SPGCONST Cell * cell,
const double symprec)
{
int attempt, is_found = 0;
double tolerance;
int *mapping_table;
Primitive primitive;
tolerance = symprec;
for (attempt = 0; attempt < 100; attempt++) {
primitive.pure_trans = sym_get_pure_translation(cell, tolerance);
if (primitive.pure_trans->size == 0) {
mat_free_VecDBL(primitive.pure_trans);
continue;
}
if (primitive.pure_trans->size == 1) {
primitive.cell = get_cell_with_smallest_lattice(cell, tolerance);
} else {
mapping_table = (int*) malloc(sizeof(int) * cell->size);
primitive.cell = get_primitive(mapping_table,
cell,
primitive.pure_trans,
tolerance);
free(mapping_table);
}
if (primitive.cell->size > 0) {
is_found = 1;
break;
}
cel_free_cell(primitive.cell);
mat_free_VecDBL(primitive.pure_trans);
tolerance *= REDUCE_RATE;
warning_print("spglib: Reduce tolerance to %f ", tolerance);
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
}
if (! is_found) {
primitive.cell = cel_alloc_cell(0);
primitive.pure_trans = mat_alloc_VecDBL(0);
}
return primitive;
}
/* primitive cell with smallest lattice is returned. */
static Cell * get_primitive_and_mapping_table(int * mapping_table,
SPGCONST Cell * cell,
const double symprec)
{
int i, attempt;
double tolerance;
Cell *primitive_cell;
VecDBL *pure_trans;
tolerance = symprec;
for (attempt = 0; attempt < 100; attempt++) {
pure_trans = sym_get_pure_translation(cell, tolerance);
if (pure_trans->size == 1) {
primitive_cell = get_cell_with_smallest_lattice(cell, symprec);
for (i = 0; i < cell->size; i++) {
mapping_table[i] = i;
}
goto ret;
}
if (pure_trans->size > 1) {
primitive_cell = get_primitive(mapping_table, cell, pure_trans, tolerance);
if (primitive_cell->size > 0) {
goto ret;
}
cel_free_cell(primitive_cell);
}
tolerance *= REDUCE_RATE;
warning_print("spglib: Tolerance is reduced to %f at attempt %d\n", tolerance, attempt);
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
mat_free_VecDBL(pure_trans);
}
/* not found: I hope this will not happen. */
warning_print("spglib: Primitive cell could not be found ");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
return cel_alloc_cell(0);
ret:
mat_free_VecDBL(pure_trans);
set_current_tolerance(tolerance);
return primitive_cell;
}
Cell * prm_get_primitive( int * mapping_table,
SPGCONST Cell * cell,
const VecDBL *pure_trans,
const double symprec )
{
int i;
Cell *primitive;
/* If primitive could not be found, primitive->size = -1 is returned. */
/* If cell is already primitive cell, */
/* primitive cell with smallest lattice is returned. */
if ( pure_trans->size > 1 ) {
primitive = get_primitive( mapping_table, cell, pure_trans, symprec );
} else {
primitive = get_cell_with_smallest_lattice( cell, symprec );
for ( i = 0; i < cell->size; i++ ) {
mapping_table[i] = i;
}
}
return primitive;
}
