Cell * prm_get_primitive(SPGCONST Cell * cell,
const double symprec)
{
int *mapping_table;
Cell *primitive_cell;
mapping_table = (int*) malloc(sizeof(int) * cell->size);
primitive_cell = prm_get_primitive_and_mapping_table(mapping_table,
cell,
symprec);
free(mapping_table);
return primitive_cell;
}
/*---------*/
static SpglibDataset * get_dataset(SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const double symprec)
{
int attempt;
int *mapping_table;
double tolerance, tolerance_from_prim;
Spacegroup spacegroup;
SpglibDataset *dataset;
Cell *cell, *primitive;
dataset = (SpglibDataset*) malloc(sizeof(SpglibDataset));
dataset->spacegroup_number = 0;
strcpy(dataset->international_symbol, "");
strcpy(dataset->hall_symbol, "");
strcpy(dataset->setting, "");
dataset->origin_shift[0] = 0;
dataset->origin_shift[1] = 0;
dataset->origin_shift[2] = 0;
dataset->n_atoms = 0;
dataset->wyckoffs = NULL;
dataset->equivalent_atoms = NULL;
dataset->n_operations = 0;
dataset->rotations = NULL;
dataset->translations = NULL;
mapping_table = (int*) malloc(sizeof(int) * num_atom);
cell = cel_alloc_cell(num_atom);
cel_set_cell(cell, lattice, position, types);
tolerance = symprec;
for (attempt = 0; attempt < 100; attempt++) {
primitive = prm_get_primitive_and_mapping_table(mapping_table,
cell,
tolerance);
if (primitive->size > 0) {
tolerance_from_prim = prm_get_current_tolerance();
spacegroup = spa_get_spacegroup_with_primitive(primitive,
tolerance_from_prim);
if (spacegroup.number > 0) {
set_dataset(dataset,
cell,
primitive,
&spacegroup,
mapping_table,
tolerance_from_prim);
cel_free_cell(primitive);
break;
}
}
tolerance *= REDUCE_RATE;
cel_free_cell(primitive);
warning_print(" Attempt %d tolerance = %f failed.", attempt, tolerance);
warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
}
free(mapping_table);
mapping_table = NULL;
cel_free_cell(cell);
return dataset;
}
