/* If primitive could not be found, primitive->size = -1 is returned. */
static Cell * get_primitive( int * mapping_table,
SPGCONST Cell * cell,
const VecDBL * pure_trans,
const double symprec )
{
int multi;
double prim_lattice[3][3];
Cell * primitive;
/* Primitive lattice vectors are searched. */
/* To be consistent, sometimes tolerance is decreased iteratively. */
/* The descreased tolerance is stored in 'static double tolerance'. */
multi = get_primitive_lattice_vectors_iterative( prim_lattice,
cell,
pure_trans,
symprec );
if ( ! multi ) {
goto not_found;
}
primitive = cel_alloc_cell( cell->size / multi );
if ( ! lat_smallest_lattice_vector( primitive->lattice,
prim_lattice,
symprec ) ) {
cel_free_cell( primitive );
goto not_found;
}
/* Fit atoms into new primitive cell */
if ( ! trim_cell( primitive, mapping_table, cell, symprec ) ) {
cel_free_cell( primitive );
goto not_found;
}
debug_print("Original cell lattice.\n");
debug_print_matrix_d3(cell->lattice);
debug_print("Found primitive lattice after choosing least axes.\n");
debug_print_matrix_d3(primitive->lattice);
debug_print("Number of atoms in primitive cell: %d\n", primitive->size);
debug_print("Volume: original %f --> primitive %f\n",
mat_get_determinant_d3(cell->lattice),
mat_get_determinant_d3(primitive->lattice));
/* found */
return primitive;
not_found:
primitive = cel_alloc_cell( -1 );
warning_print("spglib: Primitive cell could not found ");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
return primitive;
}
/* Return NULL if failed */
static Cell * get_primitive_cell(int * mapping_table,
SPGCONST Cell * cell,
const VecDBL * pure_trans,
const double symprec)
{
int multi;
double prim_lattice[3][3];
Cell * primitive_cell;
debug_print("get_primitive:\n");
primitive_cell = NULL;
/* Primitive lattice vectors are searched. */
/* To be consistent, sometimes tolerance is decreased iteratively. */
/* The descreased tolerance is stored in 'static double tolerance'. */
multi = get_primitive_lattice_vectors_iterative(prim_lattice,
cell,
pure_trans,
symprec);
if (! multi) {
goto not_found;
}
if ((primitive_cell = cel_alloc_cell(cell->size / multi)) == NULL) {
goto not_found;
}
if (! lat_smallest_lattice_vector(primitive_cell->lattice,
prim_lattice,
symprec)) {
cel_free_cell(primitive_cell);
primitive_cell = NULL;
goto not_found;
}
/* Fit atoms into new primitive cell */
if (! trim_cell(primitive_cell, mapping_table, cell, symprec)) {
cel_free_cell(primitive_cell);
primitive_cell = NULL;
goto not_found;
}
/* found */
return primitive_cell;
not_found:
warning_print("spglib: Primitive cell could not be found ");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
return NULL;
}
