/* Return NULL if failed */
Cell * spa_transform_to_primitive(SPGCONST Cell * cell,
SPGCONST double trans_mat[3][3],
const Centering centering,
const double symprec)
{
int * mapping_table;
double tmat[3][3], tmat_inv[3][3], prim_lat[3][3];
Cell * primitive;
mapping_table = NULL;
primitive = NULL;
mat_inverse_matrix_d3(tmat_inv, trans_mat, 0);
switch (centering) {
case PRIMITIVE:
mat_copy_matrix_d3(tmat, tmat_inv);
break;
case A_FACE:
mat_multiply_matrix_d3(tmat, tmat_inv, A_mat);
break;
case C_FACE:
mat_multiply_matrix_d3(tmat, tmat_inv, C_mat);
break;
case FACE:
mat_multiply_matrix_d3(tmat, tmat_inv, F_mat);
break;
case BODY:
mat_multiply_matrix_d3(tmat, tmat_inv, I_mat);
break;
case R_CENTER:
mat_multiply_matrix_d3(tmat, tmat_inv, R_mat);
break;
default:
goto err;
}
if ((mapping_table = (int*) malloc(sizeof(int) * cell->size)) == NULL) {
warning_print("spglib: Memory could not be allocated ");
goto err;
}
mat_multiply_matrix_d3(prim_lat, cell->lattice, tmat);
primitive = cel_trim_cell(mapping_table, prim_lat, cell, symprec);
free(mapping_table);
mapping_table = NULL;
return primitive;
err:
return NULL;
}
/* 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_lat[3][3], smallest_lat[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_lat,
cell,
pure_trans,
symprec);
if (! multi) {
goto not_found;
}
if (! lat_smallest_lattice_vector(smallest_lat,
prim_lat,
symprec)) {
goto not_found;
}
/* Fit atoms into new primitive cell */
if ((primitive_cell = cel_trim_cell(mapping_table,
smallest_lat,
cell,
symprec)) == 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;
}
