static Centering get_centering(double correction_mat[3][3],
SPGCONST int transform_mat[3][3],
const Laue laue)
{
int det;
double trans_corr_mat[3][3];
Centering centering;
mat_copy_matrix_d3(correction_mat, identity);
det = abs(mat_get_determinant_i3(transform_mat));
debug_print("laue class: %d\n", laue);
debug_print("multiplicity: %d\n", det);
if (det == 1) { centering = NO_CENTER; }
if (det == 2) { centering = get_base_center(transform_mat);
if (centering == A_FACE) {
if (laue == LAUE2M) {
debug_print("Monocli A to C\n");
mat_copy_matrix_d3(correction_mat, monocli_a2c);
} else {
mat_copy_matrix_d3(correction_mat, a2c);
}
centering = C_FACE;
}
if (centering == B_FACE) {
mat_copy_matrix_d3(correction_mat, b2c);
centering = C_FACE;
}
if (laue == LAUE2M && centering == BODY) {
debug_print("Monocli I to C\n");
mat_copy_matrix_d3(correction_mat, monocli_i2c);
centering = C_FACE;
}
}
if (det == 3) {
centering = NO_CENTER;
mat_multiply_matrix_id3(trans_corr_mat,
transform_mat, rhombo_obverse);
if (mat_is_int_matrix(trans_corr_mat, INT_PREC)) {
mat_copy_matrix_d3(correction_mat, rhombo_obverse);
debug_print("R-center observe setting\n");
debug_print_matrix_d3(trans_corr_mat);
}
mat_multiply_matrix_id3(trans_corr_mat,
transform_mat, rhomb_reverse);
if (mat_is_int_matrix(trans_corr_mat, INT_PREC)) {
mat_copy_matrix_d3(correction_mat, rhomb_reverse);
debug_print("R-center reverse setting\n");
debug_print_matrix_d3(trans_corr_mat);
}
}
if (det == 4) { centering = FACE; }
return centering;
}
static PointSymmetry
transform_pointsymmetry(SPGCONST PointSymmetry * lat_sym_orig,
SPGCONST double new_lattice[3][3],
SPGCONST double original_lattice[3][3])
{
int i, size;
double trans_mat[3][3], inv_mat[3][3], drot[3][3];
PointSymmetry lat_sym_new;
lat_sym_new.size = 0;
mat_inverse_matrix_d3(inv_mat, original_lattice, 0);
mat_multiply_matrix_d3(trans_mat, inv_mat, new_lattice);
size = 0;
for (i = 0; i < lat_sym_orig->size; i++) {
mat_cast_matrix_3i_to_3d(drot, lat_sym_orig->rot[i]);
mat_get_similar_matrix_d3(drot, drot, trans_mat, 0);
/* new_lattice may have lower point symmetry than original_lattice.*/
/* The operations that have non-integer elements are not counted. */
if (mat_is_int_matrix(drot, mat_Dabs(mat_get_determinant_d3(trans_mat)) / 10)) {
mat_cast_matrix_3d_to_3i(lat_sym_new.rot[size], drot);
if (abs(mat_get_determinant_i3(lat_sym_new.rot[size])) != 1) {
warning_print("spglib: A point symmetry operation is not unimodular.");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
goto err;
}
size++;
}
}
#ifdef SPGWARNING
if (! (lat_sym_orig->size == size)) {
warning_print("spglib: Some of point symmetry operations were dropped.");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
}
#endif
lat_sym_new.size = size;
return lat_sym_new;
err:
return lat_sym_new;
}
/* Return CENTERING_ERROR if failed */
static Centering get_centering(double correction_mat[3][3],
SPGCONST int transform_mat[3][3],
const Laue laue)
{
int det;
double trans_corr_mat[3][3];
Centering centering;
mat_copy_matrix_d3(correction_mat, identity);
det = abs(mat_get_determinant_i3(transform_mat));
debug_print("laue class: %d\n", laue);
debug_print("multiplicity: %d\n", det);
switch (det) {
case 1:
centering = PRIMITIVE;
break;
case 2:
centering = get_base_center(transform_mat);
if (centering == A_FACE) {
if (laue == LAUE2M) {
debug_print("Monocli A to C\n");
mat_copy_matrix_d3(correction_mat, monocli_a2c);
} else {
mat_copy_matrix_d3(correction_mat, a2c);
}
centering = C_FACE;
}
if (centering == B_FACE) {
mat_copy_matrix_d3(correction_mat, b2c);
centering = C_FACE;
}
if (laue == LAUE2M && centering == BODY) {
debug_print("Monocli I to C\n");
mat_copy_matrix_d3(correction_mat, monocli_i2c);
centering = C_FACE;
}
break;
case 3:
/* hP (a=b) but not hR (a=b=c) */
centering = R_CENTER;
mat_multiply_matrix_id3(trans_corr_mat, transform_mat, rhombo_obverse);
if (mat_is_int_matrix(trans_corr_mat, INT_PREC)) {
mat_copy_matrix_d3(correction_mat, rhombo_obverse);
debug_print("R-center observe setting\n");
debug_print_matrix_d3(trans_corr_mat);
}
mat_multiply_matrix_id3(trans_corr_mat, transform_mat, rhomb_reverse);
if (mat_is_int_matrix(trans_corr_mat, INT_PREC)) {
mat_copy_matrix_d3(correction_mat, rhomb_reverse);
debug_print("R-center reverse setting\n");
debug_print_matrix_d3(trans_corr_mat);
}
break;
case 4:
centering = FACE;
break;
default:
centering = CENTERING_ERROR;
break;
}
return centering;
}
