def test_MultiScalerFactory(generated_param, mock_scaling_component,
refl_list):
"""Test the MultiScalerFactory."""
refl_list, explist = test_refl_and_exp_list(mock_scaling_component, 3)
multiscaler = MultiScalerFactory.create(generated_param, explist,
refl_list)
assert isinstance(multiscaler, MultiScaler)
assert len(multiscaler.single_scalers) == 3
for i in range(3):
assert set(multiscaler.single_scalers[i].reflection_table["id"]) == {i}
# This time make one dataset bad, and check it gets removed
r1 = generated_refl(not_integrated=True)
r2 = generated_refl()
r3 = generated_refl()
new_list = [r1, r2, r3]
multiscaler = MultiScalerFactory.create(
generated_param, mock_explist_3exp(mock_scaling_component), new_list)
assert isinstance(multiscaler, MultiScaler)
assert len(multiscaler.single_scalers) == 2
r1 = multiscaler.single_scalers[0].reflection_table
assert list(r1.get_flags(
r1.flags.integrated)) == [True, True, False, False]
r2 = multiscaler.single_scalers[1].reflection_table
assert list(r2.get_flags(
r2.flags.integrated)) == [True, True, False, False]
def test_TargetScalerFactory(generated_param, mock_scaling_component):
"""Test the target scaler factory."""
refl_list, explist = test_refl_and_exp_list(mock_scaling_component, 3)
# Test standard initialisation.
assert generated_param.scaling_options.use_free_set is False # just to check
explist[0].scaling_model.is_scaled = True
explist[1].scaling_model.is_scaled = True
target = TargetScalerFactory.create(generated_param, explist, refl_list)
assert isinstance(target, TargetScaler)
assert len(target.single_scalers) == 2
assert len(target.unscaled_scalers) == 1
assert set(target.single_scalers[0].reflection_table["id"]) == {0}
assert set(target.single_scalers[1].reflection_table["id"]) == {1}
assert set(target.unscaled_scalers[0].reflection_table["id"]) == {2}
# Now test converting targetscaler to multiscaler
multiscaler = MultiScalerFactory.create_from_targetscaler(target)
assert isinstance(multiscaler, MultiScaler)
assert len(multiscaler.single_scalers) == 3
# Test for correct initialisation when scaling against a target model.
generated_param.scaling_options.target_model = True
target = TargetScalerFactory.create_for_target_against_reference(
generated_param, explist, refl_list)
assert isinstance(target.single_scalers[0], NullScaler)
# This time make one dataset bad, and check it gets removed
refl_list, explist = test_refl_and_exp_list(mock_scaling_component, 3)
generated_param.scaling_options.target_model = False
refl_list[1].unset_flags(flex.bool(4, True),
refl_list[1].flags.integrated_prf)
refl_list[1].unset_flags(flex.bool(4, True),
refl_list[1].flags.integrated_sum)
explist[0].scaling_model.is_scaled = True
target = TargetScalerFactory.create(generated_param, explist, refl_list)
assert isinstance(target, TargetScaler)
assert len(target.single_scalers) == 1
assert len(target.unscaled_scalers) == 1
assert set(target.single_scalers[0].reflection_table["id"]) == {0}
assert set(target.unscaled_scalers[0].reflection_table["id"]) == {2}
refl_list, explist = test_refl_and_exp_list(mock_scaling_component, 3)
refl_list[0].unset_flags(flex.bool(4, True),
refl_list[0].flags.integrated_prf)
refl_list[0].unset_flags(flex.bool(4, True),
refl_list[0].flags.integrated_sum)
explist[0].scaling_model.is_scaled = True
explist[1].scaling_model.is_scaled = True
target = TargetScalerFactory.create(generated_param, explist, refl_list)
assert isinstance(target, TargetScaler)
assert len(target.single_scalers) == 1
assert len(target.unscaled_scalers) == 1
assert set(target.single_scalers[0].reflection_table["id"]) == {1}
assert set(target.unscaled_scalers[0].reflection_table["id"]) == {2}
def test_TargetScalerFactory(generated_param, mock_scaling_component):
"""Test the target scaler factory."""
refl_list, explist = test_refl_and_exp_list(mock_scaling_component, 3)
# Test standard initialisation.
assert generated_param.scaling_options.use_free_set is False # just to check
target = TargetScalerFactory.create(
generated_param, explist, refl_list, is_scaled_list=[True, True, False]
)
assert isinstance(target, TargetScaler)
assert len(target.single_scalers) == 2
assert len(target.unscaled_scalers) == 1
assert set(target.single_scalers[0].reflection_table["id"]) == {0}
assert set(target.single_scalers[1].reflection_table["id"]) == {1}
assert set(target.unscaled_scalers[0].reflection_table["id"]) == {2}
# Test for correct initialisation hen scaling against a target model.
generated_param.scaling_options.target_model = True
target = TargetScalerFactory.create(
generated_param, explist, refl_list, is_scaled_list=[True, True, False]
)
assert isinstance(target.single_scalers[0], NullScaler)
assert isinstance(target.single_scalers[1], NullScaler)
# Now test converting targetscaler to multiscaler
multiscaler = MultiScalerFactory.create_from_targetscaler(target)
assert isinstance(multiscaler, MultiScaler)
assert len(multiscaler.single_scalers) == 3
# This time make one dataset bad, and check it gets removed
refl_list, explist = test_refl_and_exp_list(mock_scaling_component, 3)
generated_param.scaling_options.target_model = False
refl_list[1]["d"] = flex.double([-0.1, -0.1, -0.1, -0.1])
target = TargetScalerFactory.create(
generated_param, explist, refl_list, is_scaled_list=[True, False, False]
)
assert isinstance(target, TargetScaler)
assert len(target.single_scalers) == 1
assert len(target.unscaled_scalers) == 1
assert set(target.single_scalers[0].reflection_table["id"]) == {0}
assert set(target.unscaled_scalers[0].reflection_table["id"]) == {2}
refl_list, explist = test_refl_and_exp_list(mock_scaling_component, 3)
refl_list[0]["d"] = flex.double([-0.1, -0.1, -0.1, -0.1])
target = TargetScalerFactory.create(
generated_param, explist, refl_list, is_scaled_list=[True, True, False]
)
assert isinstance(target, TargetScaler)
assert len(target.single_scalers) == 1
assert len(target.unscaled_scalers) == 1
assert set(target.single_scalers[0].reflection_table["id"]) == {1}
assert set(target.unscaled_scalers[0].reflection_table["id"]) == {2}
def scale(self):
"""The main scaling algorithm."""
if self.scaler.id_ == "target":
### FIXME add in quick prescaling round if large scale difference?
self.scaler.perform_scaling()
if (self.params.scaling_options.only_target
or self.params.scaling_options.target_model
or self.params.scaling_options.target_mtz):
self.scaler = targeted_scaling_algorithm(self.scaler)
return
# Now pass to a multiscaler ready for next round of scaling.
self.scaler.expand_scales_to_all_reflections()
self.scaler = MultiScalerFactory.create_from_targetscaler(
self.scaler)
# From here onwards, scaler should only be a SingleScaler
# or MultiScaler (not TargetScaler).
self.scaler = scaling_algorithm(self.scaler)
