Lines Matching refs:dataset
91 static int set_dataset(SpglibDataset * dataset,
309 void spg_free_dataset(SpglibDataset *dataset) in spg_free_dataset() argument
311 if (dataset->n_operations > 0) { in spg_free_dataset()
312 free(dataset->rotations); in spg_free_dataset()
313 dataset->rotations = NULL; in spg_free_dataset()
314 free(dataset->translations); in spg_free_dataset()
315 dataset->translations = NULL; in spg_free_dataset()
316 dataset->n_operations = 0; in spg_free_dataset()
319 if (dataset->n_atoms > 0) { in spg_free_dataset()
320 free(dataset->wyckoffs); in spg_free_dataset()
321 dataset->wyckoffs = NULL; in spg_free_dataset()
322 free(dataset->equivalent_atoms); in spg_free_dataset()
323 dataset->equivalent_atoms = NULL; in spg_free_dataset()
324 free(dataset->mapping_to_primitive); in spg_free_dataset()
325 dataset->mapping_to_primitive = NULL; in spg_free_dataset()
326 dataset->n_atoms = 0; in spg_free_dataset()
329 if (dataset->n_std_atoms > 0) { in spg_free_dataset()
330 free(dataset->std_positions); in spg_free_dataset()
331 dataset->std_positions = NULL; in spg_free_dataset()
332 free(dataset->std_types); in spg_free_dataset()
333 dataset->std_types = NULL; in spg_free_dataset()
334 free(dataset->std_mapping_to_primitive); in spg_free_dataset()
335 dataset->std_mapping_to_primitive = NULL; in spg_free_dataset()
336 dataset->n_std_atoms = 0; in spg_free_dataset()
339 dataset->spacegroup_number = 0; in spg_free_dataset()
340 dataset->hall_number = 0; in spg_free_dataset()
341 strcpy(dataset->international_symbol, ""); in spg_free_dataset()
342 strcpy(dataset->hall_symbol, ""); in spg_free_dataset()
343 strcpy(dataset->choice, ""); in spg_free_dataset()
345 free(dataset); in spg_free_dataset()
1016 SpglibDataset *dataset; in get_dataset() local
1020 dataset = NULL; in get_dataset()
1024 if ((dataset = init_dataset()) == NULL) { in get_dataset()
1029 free(dataset); in get_dataset()
1030 dataset = NULL; in get_dataset()
1038 free(dataset); in get_dataset()
1039 dataset = NULL; in get_dataset()
1048 if (set_dataset(dataset, in get_dataset()
1065 free(dataset); in get_dataset()
1066 dataset = NULL; in get_dataset()
1079 return dataset; in get_dataset()
1084 SpglibDataset *dataset; in init_dataset() local
1086 dataset = NULL; in init_dataset()
1088 if ((dataset = (SpglibDataset*) malloc(sizeof(SpglibDataset))) == NULL) { in init_dataset()
1093 dataset->spacegroup_number = 0; in init_dataset()
1094 dataset->hall_number = 0; in init_dataset()
1095 strcpy(dataset->international_symbol, ""); in init_dataset()
1096 strcpy(dataset->hall_symbol, ""); in init_dataset()
1097 strcpy(dataset->choice, ""); in init_dataset()
1098 dataset->origin_shift[0] = 0; in init_dataset()
1099 dataset->origin_shift[1] = 0; in init_dataset()
1100 dataset->origin_shift[2] = 0; in init_dataset()
1101 dataset->n_atoms = 0; in init_dataset()
1102 dataset->wyckoffs = NULL; in init_dataset()
1103 dataset->equivalent_atoms = NULL; in init_dataset()
1104 dataset->mapping_to_primitive = NULL; in init_dataset()
1105 dataset->n_operations = 0; in init_dataset()
1106 dataset->rotations = NULL; in init_dataset()
1107 dataset->translations = NULL; in init_dataset()
1108 dataset->n_std_atoms = 0; in init_dataset()
1109 dataset->std_positions = NULL; in init_dataset()
1110 dataset->std_types = NULL; in init_dataset()
1111 dataset->std_mapping_to_primitive = NULL; in init_dataset()
1113 strcpy(dataset->pointgroup_symbol, ""); in init_dataset()
1115 return dataset; in init_dataset()
1119 static int set_dataset(SpglibDataset * dataset, in set_dataset() argument
1130 dataset->n_atoms = cell->size; in set_dataset()
1131 dataset->spacegroup_number = spacegroup->number; in set_dataset()
1132 dataset->hall_number = spacegroup->hall_number; in set_dataset()
1133 strcpy(dataset->international_symbol, spacegroup->international_short); in set_dataset()
1134 strcpy(dataset->hall_symbol, spacegroup->hall_symbol); in set_dataset()
1135 strcpy(dataset->choice, spacegroup->choice); in set_dataset()
1137 mat_multiply_matrix_d3(dataset->transformation_matrix, in set_dataset()
1139 mat_copy_vector_d3(dataset->origin_shift, spacegroup->origin_shift); in set_dataset()
1141 dataset->n_operations = exstr->symmetry->size; in set_dataset()
1143 if ((dataset->rotations = in set_dataset()
1144 (int (*)[3][3]) malloc(sizeof(int[3][3]) * dataset->n_operations)) in set_dataset()
1150 if ((dataset->translations = in set_dataset()
1151 (double (*)[3]) malloc(sizeof(double[3]) * dataset->n_operations)) in set_dataset()
1158 mat_copy_matrix_i3(dataset->rotations[i], exstr->symmetry->rot[i]); in set_dataset()
1159 mat_copy_vector_d3(dataset->translations[i], exstr->symmetry->trans[i]); in set_dataset()
1163 if ((dataset->wyckoffs = (int*) malloc(sizeof(int) * dataset->n_atoms)) in set_dataset()
1169 if ((dataset->equivalent_atoms = in set_dataset()
1170 (int*) malloc(sizeof(int) * dataset->n_atoms)) == NULL) { in set_dataset()
1175 for (i = 0; i < dataset->n_atoms; i++) { in set_dataset()
1176 dataset->wyckoffs[i] = exstr->wyckoffs[i]; in set_dataset()
1177 dataset->equivalent_atoms[i] = exstr->equivalent_atoms[i]; in set_dataset()
1180 if ((dataset->mapping_to_primitive = in set_dataset()
1181 (int*) malloc(sizeof(int) * dataset->n_atoms)) == NULL) { in set_dataset()
1199 for (i = 0; i < dataset->n_atoms; i++) { in set_dataset()
1200 dataset->mapping_to_primitive[i] = primitive->mapping_table[i]; in set_dataset()
1203 dataset->n_std_atoms = exstr->bravais->size; in set_dataset()
1204 mat_copy_matrix_d3(dataset->std_lattice, exstr->bravais->lattice); in set_dataset()
1206 if ((dataset->std_positions = in set_dataset()
1207 (double (*)[3]) malloc(sizeof(double[3]) * dataset->n_std_atoms)) in set_dataset()
1213 if ((dataset->std_types = (int*) malloc(sizeof(int) * dataset->n_std_atoms)) in set_dataset()
1219 if ((dataset->std_mapping_to_primitive = in set_dataset()
1220 (int*) malloc(sizeof(int) * dataset->n_std_atoms)) == NULL) { in set_dataset()
1225 for (i = 0; i < dataset->n_std_atoms; i++) { in set_dataset()
1226 mat_copy_vector_d3(dataset->std_positions[i], exstr->bravais->position[i]); in set_dataset()
1227 dataset->std_types[i] = exstr->bravais->types[i]; in set_dataset()
1228 dataset->std_mapping_to_primitive[i] = exstr->std_mapping_to_primitive[i]; in set_dataset()
1233 strcpy(dataset->pointgroup_symbol, pointgroup.symbol); in set_dataset()
1238 if (dataset->std_positions != NULL) { in set_dataset()
1239 free(dataset->std_positions); in set_dataset()
1240 dataset->std_positions = NULL; in set_dataset()
1242 if (dataset->std_mapping_to_primitive != NULL) { in set_dataset()
1243 free(dataset->std_mapping_to_primitive); in set_dataset()
1244 dataset->std_mapping_to_primitive = NULL; in set_dataset()
1246 if (dataset->equivalent_atoms != NULL) { in set_dataset()
1247 free(dataset->equivalent_atoms); in set_dataset()
1248 dataset->equivalent_atoms = NULL; in set_dataset()
1250 if (dataset->mapping_to_primitive != NULL) { in set_dataset()
1251 free(dataset->mapping_to_primitive); in set_dataset()
1252 dataset->mapping_to_primitive = NULL; in set_dataset()
1254 if (dataset->wyckoffs != NULL) { in set_dataset()
1255 free(dataset->wyckoffs); in set_dataset()
1256 dataset->wyckoffs = NULL; in set_dataset()
1258 if (dataset->translations != NULL) { in set_dataset()
1259 free(dataset->translations); in set_dataset()
1260 dataset->translations = NULL; in set_dataset()
1262 if (dataset->rotations != NULL) { in set_dataset()
1263 free(dataset->rotations); in set_dataset()
1264 dataset->rotations = NULL; in set_dataset()
1282 SpglibDataset *dataset; in get_symmetry_from_dataset() local
1285 dataset = NULL; in get_symmetry_from_dataset()
1287 if ((dataset = get_dataset(lattice, in get_symmetry_from_dataset()
1297 if (dataset->n_operations > max_size) { in get_symmetry_from_dataset()
1301 "spglib: of symmetry operations(=%d).\n", dataset->n_operations); in get_symmetry_from_dataset()
1305 num_sym = dataset->n_operations; in get_symmetry_from_dataset()
1307 mat_copy_matrix_i3(rotation[i], dataset->rotations[i]); in get_symmetry_from_dataset()
1308 mat_copy_vector_d3(translation[i], dataset->translations[i]); in get_symmetry_from_dataset()
1311 spg_free_dataset(dataset); in get_symmetry_from_dataset()
1312 dataset = NULL; in get_symmetry_from_dataset()
1316 spg_free_dataset(dataset); in get_symmetry_from_dataset()
1317 dataset = NULL; in get_symmetry_from_dataset()
1338 SpglibDataset *dataset; in get_symmetry_with_collinear_spin() local
1344 dataset = NULL; in get_symmetry_with_collinear_spin()
1352 if ((dataset = get_dataset(lattice, in get_symmetry_with_collinear_spin()
1364 if ((sym_nonspin = sym_alloc_symmetry(dataset->n_operations)) == NULL) { in get_symmetry_with_collinear_spin()
1365 spg_free_dataset(dataset); in get_symmetry_with_collinear_spin()
1366 dataset = NULL; in get_symmetry_with_collinear_spin()
1372 for (i = 0; i < dataset->n_operations; i++) { in get_symmetry_with_collinear_spin()
1373 mat_copy_matrix_i3(sym_nonspin->rot[i], dataset->rotations[i]); in get_symmetry_with_collinear_spin()
1374 mat_copy_vector_d3(sym_nonspin->trans[i], dataset->translations[i]); in get_symmetry_with_collinear_spin()
1376 spg_free_dataset(dataset); in get_symmetry_with_collinear_spin()
1377 dataset = NULL; in get_symmetry_with_collinear_spin()
1433 SpglibDataset *dataset; in get_multiplicity() local
1436 dataset = NULL; in get_multiplicity()
1438 if ((dataset = get_dataset(lattice, in get_multiplicity()
1448 size = dataset->n_operations; in get_multiplicity()
1449 spg_free_dataset(dataset); in get_multiplicity()
1450 dataset = NULL; in get_multiplicity()
1465 SpglibDataset *dataset; in standardize_primitive() local
1474 dataset = NULL; in standardize_primitive()
1478 if ((dataset = get_dataset(lattice, in standardize_primitive()
1488 if ((centering = get_centering(dataset->hall_number)) == CENTERING_ERROR) { in standardize_primitive()
1489 spg_free_dataset(dataset); in standardize_primitive()
1490 dataset = NULL; in standardize_primitive()
1494 if ((bravais = cel_alloc_cell(dataset->n_std_atoms)) == NULL) { in standardize_primitive()
1495 spg_free_dataset(dataset); in standardize_primitive()
1496 dataset = NULL; in standardize_primitive()
1501 dataset->std_lattice, in standardize_primitive()
1502 dataset->std_positions, in standardize_primitive()
1503 dataset->std_types); in standardize_primitive()
1505 spg_free_dataset(dataset); in standardize_primitive()
1506 dataset = NULL; in standardize_primitive()
1567 SpglibDataset *dataset; in standardize_cell() local
1570 dataset = NULL; in standardize_cell()
1572 if ((dataset = get_dataset(lattice, in standardize_cell()
1583 if (num_atom < dataset->n_std_atoms) { in standardize_cell()
1588 n_std_atoms = dataset->n_std_atoms; in standardize_cell()
1589 mat_copy_matrix_d3(lattice, dataset->std_lattice); in standardize_cell()
1590 for (i = 0; i < dataset->n_std_atoms; i++) { in standardize_cell()
1591 types[i] = dataset->std_types[i]; in standardize_cell()
1592 mat_copy_vector_d3(position[i], dataset->std_positions[i]); in standardize_cell()
1595 spg_free_dataset(dataset); in standardize_cell()
1596 dataset = NULL; in standardize_cell()
1620 SpglibDataset *dataset; in get_standardized_cell() local
1626 dataset = NULL; in get_standardized_cell()
1631 if ((dataset = get_dataset(lattice, in get_standardized_cell()
1641 if ((centering = get_centering(dataset->hall_number)) == CENTERING_ERROR) { in get_standardized_cell()
1646 spg_free_dataset(dataset); in get_standardized_cell()
1647 dataset = NULL; in get_standardized_cell()
1657 spg_free_dataset(dataset); in get_standardized_cell()
1658 dataset = NULL; in get_standardized_cell()
1664 dataset->transformation_matrix, in get_standardized_cell()
1673 if (mapping_table[i] != dataset->mapping_to_primitive[i]) { in get_standardized_cell()
1676 mapping_table[i], dataset->mapping_to_primitive[i]); in get_standardized_cell()
1682 spg_free_dataset(dataset); in get_standardized_cell()
1683 dataset = NULL; in get_standardized_cell()
1692 spg_free_dataset(dataset); in get_standardized_cell()
1693 dataset = NULL; in get_standardized_cell()
1773 SpglibDataset *dataset; in get_international() local
1776 dataset = NULL; in get_international()
1778 if ((dataset = get_dataset(lattice, in get_international()
1788 if (dataset->spacegroup_number > 0) { in get_international()
1789 number = dataset->spacegroup_number; in get_international()
1790 strcpy(symbol, dataset->international_symbol); in get_international()
1791 spg_free_dataset(dataset); in get_international()
1792 dataset = NULL; in get_international()
1794 spg_free_dataset(dataset); in get_international()
1795 dataset = NULL; in get_international()
1815 SpglibDataset *dataset; in get_schoenflies() local
1819 dataset = NULL; in get_schoenflies()
1821 if ((dataset = get_dataset(lattice, in get_schoenflies()
1831 if (dataset->spacegroup_number > 0) { in get_schoenflies()
1832 number = dataset->spacegroup_number; in get_schoenflies()
1833 spgtype = spg_get_spacegroup_type(dataset->hall_number); in get_schoenflies()
1835 spg_free_dataset(dataset); in get_schoenflies()
1836 dataset = NULL; in get_schoenflies()
1838 spg_free_dataset(dataset); in get_schoenflies()
1839 dataset = NULL; in get_schoenflies()
1867 SpglibDataset *dataset; in get_ir_reciprocal_mesh() local
1871 if ((dataset = get_dataset(lattice, in get_ir_reciprocal_mesh()
1881 if ((rotations = mat_alloc_MatINT(dataset->n_operations)) == NULL) { in get_ir_reciprocal_mesh()
1882 spg_free_dataset(dataset); in get_ir_reciprocal_mesh()
1883 dataset = NULL; in get_ir_reciprocal_mesh()
1887 for (i = 0; i < dataset->n_operations; i++) { in get_ir_reciprocal_mesh()
1888 mat_copy_matrix_i3(rotations->mat[i], dataset->rotations[i]); in get_ir_reciprocal_mesh()
1900 spg_free_dataset(dataset); in get_ir_reciprocal_mesh()
1901 dataset = NULL; in get_ir_reciprocal_mesh()