def test_dialsscalecrossvalidator():
"""Test the methods of the dials.scale cross validator"""
experiments = []
reflections = []
def mock_script():
script = mock.MagicMock()
script.scaler.work_free_stats = [1.0, 2.0, 3.0, 4.0]
return script
# test get results from script
crossvalidator = DialsScaleCrossValidator(experiments, reflections)
script = mock_script()
results = crossvalidator.get_results_from_script(script)
assert results == [1.0, 2.0, 3.0, 4.0]
params = generated_param()
params.scaling_options.free_set_percentage = 20.0
# test get free set offset
fsp = crossvalidator.get_free_set_percentage(params)
assert fsp == 20.0
# test set free set offset
params = crossvalidator.set_free_set_offset(params, 5)
assert params.scaling_options.free_set_offset == 5
# test get/set parameters
assert crossvalidator.get_parameter_type("model") == "choice"
assert crossvalidator.get_parameter_type(
"physical.absorption_correction") == "bool"
assert crossvalidator.get_parameter_type("physical.lmax") == "int"
assert crossvalidator.get_parameter_type(
"physical.decay_interval") == "float"
params = crossvalidator.set_parameter(params, "model", "physical")
assert params.model == "physical"
params = crossvalidator.set_parameter(params, "physical.decay_interval",
50.0)
assert params.physical.decay_interval == 50.0
params = crossvalidator.set_parameter(params, "physical.lmax", 10)
assert params.physical.lmax == 10
params = crossvalidator.set_parameter(params,
"weighting.error_model.error_model",
None)
assert params.weighting.error_model.error_model is None
params = crossvalidator.set_parameter(params, "cut_data.d_min", 1.8)
assert params.cut_data.d_min == 1.8
params = crossvalidator.set_parameter(params,
"scaling_options.outlier_zmax", 7.53)
assert params.scaling_options.outlier_zmax == 7.53
with pytest.raises(ValueError):
_ = crossvalidator.set_parameter(params, "bad_parameter", 7.53)
def test_dialsscalecrossvalidator():
"""Test the methods of the dials.scale cross validator"""
experiments = []
reflections = []
def mock_script():
script = mock.MagicMock()
script.scaler.final_rmsds = [1.0, 2.0, 3.0, 4.0]
return script
# test get results from script
crossvalidator = DialsScaleCrossValidator(experiments, reflections)
script = mock_script()
results = crossvalidator.get_results_from_script(script)
assert results == [1.0, 2.0, 3.0, 4.0]
params = generated_param()
params.scaling_options.free_set_percentage = 20.0
# test get free set offset
fsp = crossvalidator.get_free_set_percentage(params)
assert fsp == 20.0
# test set free set offset
params = crossvalidator.set_free_set_offset(params, 5)
assert params.scaling_options.free_set_offset == 5
# test get/set parameters
assert crossvalidator.get_parameter_type("model") == "choice"
assert crossvalidator.get_parameter_type("absorption_term") == "bool"
assert crossvalidator.get_parameter_type("lmax") == "int"
assert crossvalidator.get_parameter_type("decay_interval") == "float"
params = crossvalidator.set_parameter(params, "model", "KB")
assert params.model == "KB"
params = crossvalidator.set_parameter(params, "decay_interval", 50.0)
assert params.parameterisation.decay_interval == 50.0
params = crossvalidator.set_parameter(params, "lmax", 10)
assert params.parameterisation.lmax == 10
params = crossvalidator.set_parameter(params, "optimise_errors", False)
assert params.weighting.optimise_errors is False
params = crossvalidator.set_parameter(params, "d_min", 1.8)
assert params.cut_data.d_min == 1.8
params = crossvalidator.set_parameter(params, "outlier_zmax", 7.53)
assert params.scaling_options.outlier_zmax == 7.53
with pytest.raises(AssertionError):
_ = crossvalidator.set_parameter(params, "bad_parameter", 7.53)
