Minor fix related to angle tolerance
@@ -57,7 +57,7 @@ DataContainer * det_determine_all(const Cell * cell,
const double angle_symprec)
{
int attempt;
- double tolerance, angle_tolerance;
+ double tolerance;
DataContainer *container;
container = NULL;
@@ -80,13 +80,12 @@ DataContainer * det_determine_all(const Cell * cell,
}
tolerance = symprec;
- angle_tolerance = angle_symprec;
for (attempt = 0; attempt < NUM_ATTEMPT_OUTER; attempt++) {
if (get_spacegroup_and_primitive(container,
cell,
hall_number,
tolerance,
- angle_tolerance)) {
+ angle_symprec)) {
if (container->spacegroup->number > 0) {
if ((container->exact_structure = ref_get_exact_structure_and_symmetry(
container->primitive->cell,
@@ -104,7 +103,6 @@ DataContainer * det_determine_all(const Cell * cell,
container->exact_structure = NULL;
}
tolerance *= REDUCE_RATE_OUTER;
- angle_tolerance *= ANGLE_REDUCE_RATE;
prm_free_primitive(container->primitive);
container->primitive = NULL;
}
@@ -158,8 +156,10 @@ static int get_spacegroup_and_primitive(DataContainer * container,
warning_print(" (line %d, %s).\n", __LINE__, __FILE__);
tolerance *= REDUCE_RATE;
+ if (angle_tolerance > 0) {
angle_tolerance *= ANGLE_REDUCE_RATE;
}
+ }
return 0;
