/* Return 0 if failed */
static int trim_cell(Cell * primitive_cell,
int * mapping_table,
SPGCONST Cell * cell,
const double symprec)
{
int i, index_prim_atom;
VecDBL * position;
int **overlap_table;
position = NULL;
overlap_table = NULL;
if ((overlap_table = allocate_overlap_table(cell->size)) == NULL) {
goto err;
}
if ((position = get_positions_primitive(cell, primitive_cell->lattice))
== NULL) {
free_overlap_table(overlap_table, cell->size);
goto err;
}
if (! get_overlap_table(overlap_table,
primitive_cell,
position,
cell->types,
symprec)) {
goto err_with_free;
}
index_prim_atom = 0;
for (i = 0; i < cell->size; i++) {
if (overlap_table[i][0] == i) {
mapping_table[i] = index_prim_atom;
index_prim_atom++;
} else {
mapping_table[i] = mapping_table[overlap_table[i][0]];
}
}
if (! set_primitive_positions(primitive_cell,
position,
cell,
overlap_table)) {
goto err_with_free;
}
mat_free_VecDBL(position);
free_overlap_table(overlap_table, cell->size);
return 1;
err_with_free:
mat_free_VecDBL(position);
free_overlap_table(overlap_table, cell->size);
err:
return 0;
}
static int trim_cell( Cell * primitive,
int * mapping_table,
SPGCONST Cell * cell,
const double symprec )
{
int ratio, i, count;
VecDBL * position;
int **overlap_table;
overlap_table = allocate_overlap_table( cell->size );
ratio = cell->size / primitive->size;
/* Get reduced positions of atoms in original cell with respect to */
/* primitive lattice */
position = get_positions_primitive( cell, primitive->lattice );
/* Create overlapping table */
if ( ! get_overlap_table( overlap_table,
cell->size,
primitive,
position,
symprec ) ) { goto err; }
/* cell to primitive cell mapping table */
count = 0;
for ( i = 0; i < cell->size; i++ ) {
if ( overlap_table[i][0] == i ) {
mapping_table[i] = count;
count++;
} else {
mapping_table[i] = mapping_table[ overlap_table[i][0] ];
}
}
/* Copy positions. Positions of overlapped atoms are averaged. */
if ( ! set_primitive_positions( primitive,
position,
cell,
overlap_table ) )
{ goto err; }
debug_print("Trimed position\n");
debug_print_vectors_with_label( primitive->position,
primitive->types,
primitive->size );
mat_free_VecDBL( position );
free_overlap_table( overlap_table, cell->size );
return 1;
err:
mat_free_VecDBL( position );
free_overlap_table( overlap_table, cell->size );
return 0;
}
static int trim_cell(Cell * primitive_cell,
int * mapping_table,
SPGCONST Cell * cell,
const double symprec)
{
int i, index_prim_atom;
VecDBL * position;
int **overlap_table;
overlap_table = allocate_overlap_table(cell->size);
/* Get reduced positions of atoms in original cell with respect to */
/* primitive lattice */
position = get_positions_primitive(cell, primitive_cell->lattice);
/* Create overlapping table */
if (! get_overlap_table(overlap_table,
cell->size,
primitive_cell,
position,
symprec)) {goto err;}
/* Create original cell to primitive cell mapping table */
index_prim_atom = 0;
for (i = 0; i < cell->size; i++) {
if (overlap_table[i][0] == i) {
mapping_table[i] = index_prim_atom;
index_prim_atom++;
} else {
mapping_table[i] = mapping_table[overlap_table[i][0]];
}
}
/* Copy positions. Positions of overlapped atoms are averaged. */
if (! set_primitive_positions(primitive_cell,
position,
cell,
overlap_table)) {goto err;}
mat_free_VecDBL(position);
free_overlap_table(overlap_table, cell->size);
return 1;
err:
mat_free_VecDBL(position);
free_overlap_table(overlap_table, cell->size);
return 0;
}
/* Return NULL if failed */
static Cell * trim_cell(int * mapping_table,
SPGCONST double trimmed_lattice[3][3],
const Cell * cell,
const double symprec)
{
int i, index_atom, ratio;
Cell *trimmed_cell;
VecDBL * position;
int *overlap_table;
position = NULL;
overlap_table = NULL;
trimmed_cell = NULL;
ratio = abs(mat_Nint(mat_get_determinant_d3(cell->lattice) /
mat_get_determinant_d3(trimmed_lattice)));
/* Check if cell->size is dividable by ratio */
if ((cell->size / ratio) * ratio != cell->size) {
return NULL;
}
if ((trimmed_cell = cel_alloc_cell(cell->size / ratio)) == NULL) {
return NULL;
}
if ((position = translate_atoms_in_trimmed_lattice(cell,
trimmed_lattice))
== NULL) {
cel_free_cell(trimmed_cell);
trimmed_cell = NULL;
goto err;
}
mat_copy_matrix_d3(trimmed_cell->lattice, trimmed_lattice);
if ((overlap_table = get_overlap_table(position,
cell->size,
cell->types,
trimmed_cell,
symprec)) == NULL) {
mat_free_VecDBL(position);
position = NULL;
cel_free_cell(trimmed_cell);
trimmed_cell = NULL;
goto err;
}
index_atom = 0;
for (i = 0; i < cell->size; i++) {
if (overlap_table[i] == i) {
mapping_table[i] = index_atom;
trimmed_cell->types[index_atom] = cell->types[i];
index_atom++;
} else {
mapping_table[i] = mapping_table[overlap_table[i]];
}
}
set_positions(trimmed_cell,
position,
mapping_table,
overlap_table);
mat_free_VecDBL(position);
position = NULL;
free(overlap_table);
return trimmed_cell;
err:
return NULL;
}