def exercise():
if (iotbx_mtz is None):
print(
"Skipping iotbx/examples/tst_mtz_free_flipper.py: ccp4io not available"
)
return
input_file_name = libtbx.env.find_in_repositories(
relative_path="phenix_regression/reflection_files/l.mtz",
test=os.path.isfile)
if (input_file_name is None):
print("Skipping exercise(): input file not available")
return
label = "R-free-flags(-)"
mtz_free_flipper.run(args=[input_file_name], label=label)
mtz_free_flipper.run(args=["free_flipped_l.mtz"], label=label)
mtz_convert_free_to_work.run(args=[input_file_name], label=label)
spreadsheets = []
for file_name, expected in [(input_file_name, (13469, 1065, 2323)),
("free_flipped_l.mtz", (1065, 13469, 2323)),
("free_flipped_free_flipped_l.mtz",
(13469, 1065, 2323)),
("less_free_l.mtz", (14002, 532, 2323))]:
s = StringIO()
mtz_obj = iotbx_mtz.object(file_name=file_name)
mtz_obj.show_column_data(out=s, format="spreadsheet")
s = s.getvalue()
spreadsheets.append(s)
n_0, n_1, n_rest = 0, 0, 0
for line in s.splitlines()[1:]:
if (line.endswith(",0")): n_0 += 1
elif (line.endswith(",1")): n_1 += 1
else:
assert line.endswith(",")
n_rest += 1
assert mtz_obj.n_reflections() == n_0 + n_1 + n_rest
assert (n_0, n_1, n_rest) == expected
assert not show_diff(spreadsheets[0], spreadsheets[2])
assert spreadsheets[0] != spreadsheets[1]
