def check_asu(group_type_number, asu, n, is_stripped_asu, soft_mode):
sg_info = sgtbx.space_group(asu.hall_symbol).info()
sg_info.show_summary()
if (group_type_number > 0):
assert sg_info.type().number() == group_type_number
print("Gridding:", n)
ops = sg_info.group()
check_compatibility_with_sampling_grid(asu=asu)
sys.stdout.flush()
u_grid, r_grid, colored_grid_points, sampling_n_redundancies = sample_asu(
asu, n, is_stripped_asu=is_stripped_asu)
n_redundancies = 0
redundancies = {}
for i in range(n[0]):
for j in range(n[1]):
for k in range(n[2]):
n_redundancies += grid_asu(
ops=ops,
n=n,
u_grid=u_grid,
r_grid=r_grid,
i=i,
j=j,
k=k,
sampling_n_redundancies=sampling_n_redundancies,
redundancies=redundancies,
soft_mode=soft_mode)
print("number of redundancies: %d+%d," %
(sampling_n_redundancies, n_redundancies),
end=' ')
sg_info.show_summary()
sys.stdout.flush()
redundancies = sort_redundancies(redundancies)
recolor_grid_points(n, colored_grid_points, redundancies,
not is_stripped_asu)
jv_asu.asu_as_jvx(group_type_number,
asu,
colored_grid_points=colored_grid_points)
if (not is_stripped_asu):
analyze_redundancies(asu, n, redundancies)
if (not soft_mode):
assert sampling_n_redundancies == 0
assert n_redundancies == 0
sys.stdout.flush()
numbers = [int(n) for n in arg.split('-')]
assert len(numbers) in (1, 2)
if (len(numbers) == 1): numbers *= 2
for group_type_number in range(numbers[0], numbers[1] + 1):
if (not flags.plane_group):
asu_original = reference_table.get_asu(group_type_number)
assert sgtbx.space_group(asu_original.hall_symbol) \
== sgtbx.space_group_info(number=group_type_number).group()
else:
from cctbx.sgtbx.direct_space_asu import plane_group_reference_table
asu_original = plane_group_reference_table.get_asu(
point_group_number=group_type_number)
print("Plane group number:", group_type_number)
group_type_number *= -1
asu = asu_original
if (flags.strip or flags.strip_polygons):
asu = asu_original.shape_only()
print("Writing asu_gallery files")
jv_asu.asu_as_jvx(group_type_number, asu)
if (flags.strip_grid):
asu = asu_original.shape_only()
if (flags.show_asu):
asu.show_comprehensive_summary()
check_asu(group_type_number=group_type_number,
asu=asu,
n=gridding,
is_stripped_asu=(flags.strip or flags.strip_grid),
soft_mode=flags.soft)
if (flags.multiplicities):
check_multiplicities(asu=asu_original, n=gridding)