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 Centering get_transformation_matrix( double trans_mat[3][3],
SPGCONST Symmetry * symmetry )
{
int pg_num;
double correction_mat[3][3];
Centering centering;
Pointgroup pointgroup;
pg_num = ptg_get_pointgroup_number( symmetry );
pointgroup = ptg_get_pointgroup( pg_num );
ptg_get_transformation_matrix( &pointgroup, symmetry );
/* Centering is not determined only from symmetry operations */
/* sometimes. Therefore centering and transformation matrix are */
/* related. */
centering = lat_get_centering( correction_mat,
pointgroup.transform_mat,
pointgroup.laue );
mat_multiply_matrix_id3( trans_mat,
pointgroup.transform_mat,
correction_mat );
debug_print("correction matrix\n");
debug_print_matrix_d3( correction_mat );
return centering;
}
/* Return 0 if failed */
int spg_get_pointgroup(char symbol[6],
int transform_mat[3][3],
SPGCONST int rotations[][3][3],
const int num_rotations)
{
int tmp_transform_mat[3][3];
double correction_mat[3][3], transform_mat_double[3][3];
Pointgroup pointgroup;
pointgroup = ptg_get_transformation_matrix(tmp_transform_mat,
rotations,
num_rotations);
strcpy(symbol, pointgroup.symbol);
lat_get_centering(correction_mat,
tmp_transform_mat,
pointgroup.laue);
mat_multiply_matrix_id3(transform_mat_double,
tmp_transform_mat,
correction_mat);
mat_cast_matrix_3d_to_3i(transform_mat, transform_mat_double);
return pointgroup.number;
}
/* Return 0 if failed */
static int search_hall_number(double origin_shift[3],
double conv_lattice[3][3],
const int candidates[],
const int num_candidates,
SPGCONST double primitive_lattice[3][3],
SPGCONST Symmetry * symmetry,
const double symprec)
{
int i, hall_number;
Centering centering;
Pointgroup pointgroup;
Symmetry * conv_symmetry;
int int_transform_mat[3][3];
double correction_mat[3][3], transform_mat[3][3];
debug_print("search_hall_number:\n");
hall_number = 0;
conv_symmetry = NULL;
pointgroup = ptg_get_transformation_matrix(int_transform_mat,
symmetry->rot,
symmetry->size);
if (pointgroup.number == 0) {
goto err;
}
mat_multiply_matrix_di3(conv_lattice, primitive_lattice, int_transform_mat);
if (pointgroup.laue == LAUE1) {
if (! change_basis_tricli(int_transform_mat,
conv_lattice,
primitive_lattice,
symprec)) {
goto err;
}
}
if (pointgroup.laue == LAUE2M) {
if (! change_basis_monocli(int_transform_mat,
conv_lattice,
primitive_lattice,
symprec)) {
goto err;
}
}
if ((centering = get_centering(correction_mat,
int_transform_mat,
pointgroup.laue)) == CENTERING_ERROR) {
goto err;
}
mat_multiply_matrix_id3(transform_mat, int_transform_mat, correction_mat);
mat_multiply_matrix_d3(conv_lattice, primitive_lattice, transform_mat);
if ((conv_symmetry = get_initial_conventional_symmetry(centering,
transform_mat,
symmetry)) == NULL) {
goto err;
}
for (i = 0; i < num_candidates; i++) {
if (match_hall_symbol_db(origin_shift,
conv_lattice, /* <-- modified only matched */
candidates[i],
pointgroup.number,
pointgroup.holohedry,
centering,
conv_symmetry,
symprec)) {
hall_number = candidates[i];
break;
}
}
sym_free_symmetry(conv_symmetry);
conv_symmetry = NULL;
return hall_number;
err:
return 0;
}
/* 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;
}
