def test_to_shelxcde_sad_native(dials_data, run_in_tmpdir):
input_mtz = dials_data("x4wide_processed").join(
"AUTOMATIC_DEFAULT_scaled_unmerged.mtz")
to_shelxcde.run(
["--sad", input_mtz.strpath, "--nat", input_mtz.strpath, "test"])
check_output(expected_sad_files + expected_native_files,
expected_native_script)
def test_to_shelxcde_invalid_args_sad_mad(dials_data, run_in_tmpdir):
input_mtz = dials_data("x4wide_processed").join(
"AUTOMATIC_DEFAULT_scaled_unmerged.mtz")
with pytest.raises(SystemExit):
to_shelxcde.run(
["--sad", input_mtz.strpath, "--mad", input_mtz.strpath, "tmp"])
def test_to_shelxcde_missing_prefix(dials_data, run_in_tmpdir):
input_mtz = dials_data("x4wide_processed").join(
"AUTOMATIC_DEFAULT_scaled_unmerged.mtz")
with pytest.raises(SystemExit):
to_shelxcde.run(["--sad", input_mtz.strpath])
def test_to_shelxcde_missing_input_file(dials_data, run_in_tmpdir):
with pytest.raises(SystemExit):
to_shelxcde.run(["tmp"])
def test_to_shelxcde_invalid_label(dials_data, run_in_tmpdir):
input_mtz = dials_data("x4wide_processed").join(
"AUTOMATIC_DEFAULT_scaled_unmerged.mtz")
with pytest.raises(ValueError):
to_shelxcde.run(
["--sad", input_mtz.strpath, "--label", "invalid", "test"])
def test_to_shelxcde_invalid_input_file(dials_data, run_in_tmpdir):
with pytest.raises(Sorry):
to_shelxcde.run(["--sad", "invalid_file", "tmp"])
