def test_target_jacobian_calculation_finite_difference(physical_param,
single_exp,
large_reflection_table):
"""Test the calculated jacobian against a finite difference calculation."""
test_params, exp, test_refl = physical_param, single_exp, large_reflection_table
test_params.parameterisation.decay_term = False
test_params.model = "physical"
experiments = create_scaling_model(test_params, exp, test_refl)
assert experiments[0].scaling_model.id_ == "physical"
scaler = create_scaler(test_params, experiments, test_refl)
apm = multi_active_parameter_manager([scaler.components], [["scale"]],
scaling_active_parameter_manager)
target = ScalingTarget()
scaler.update_for_minimisation(apm, 0)
fd_jacobian = calculate_jacobian_fd(target, scaler, apm)
_, jacobian, _ = target.compute_residuals_and_gradients(
scaler.Ih_table.blocked_data_list[0])
n_rows = jacobian.n_rows
n_cols = jacobian.n_cols
print(jacobian)
print(fd_jacobian)
for i in range(0, n_rows):
for j in range(0, n_cols):
assert jacobian[i, j] == pytest.approx(fd_jacobian[i, j], abs=1e-4)
def test_target_function(
mock_single_Ih_table,
mock_multi_apm_withrestraints,
mock_multi_apm_withoutrestraints,
):
"""Test for the ScalingTarget class."""
# Create a scaling target and check gradients
target = ScalingTarget()
apm_restr = mock_multi_apm_withrestraints
apm_norestr = mock_multi_apm_withoutrestraints
# Below methods needed for refinement engine calls
r, w = target.compute_residuals(mock_single_Ih_table)
assert r.size() == w.size()
f, g = target.compute_functional_gradients(mock_single_Ih_table)
assert isinstance(f, float)
assert g.size(
) == 1 # Number of parameters as determined by deriv matrix cols
r, j, w = target.compute_residuals_and_gradients(mock_single_Ih_table)
assert r.size() == w.size()
assert j.n_cols == 1 # Number of parameters as determined by jacob matrix.
assert j.n_rows == r.size()
with pytest.raises(AssertionError):
_ = target.compute_functional_gradients_and_curvatures(
mock_single_Ih_table)
restraints = target.compute_restraints_residuals_and_gradients(apm_restr)
assert len(restraints) == 3
assert target.param_restraints is True
restraints = target.compute_restraints_functional_gradients_and_curvatures(
apm_restr)
assert len(restraints) == 3
achieved = target.achieved()
assert isinstance(achieved, bool)
restraints = target.compute_restraints_residuals_and_gradients(apm_norestr)
assert restraints is None
assert target.param_restraints is False
target = ScalingTarget(
) # Need to make new instance or won't calc restr as
# param_restraints is set to False
assert target.param_restraints is True
restraints = target.compute_restraints_functional_gradients_and_curvatures(
apm_norestr)
assert restraints is None
assert target.param_restraints is False
def test_target_function_methods():
"""Test for the target methods required for the refinement engine."""
target = ScalingTarget()
r, w = target.compute_residuals(mock_single_Ih_table())
assert r.size() == w.size()
assert r == pytest.approx([-1.0, 0.0, 1.0])
assert w == pytest.approx([1.0, 1.0, 1.0])
f, g = target.compute_functional_gradients(mock_single_Ih_table())
assert f == pytest.approx(2.0)
assert g == pytest.approx([-19.04072398])
r2, j, w2 = target.compute_residuals_and_gradients(mock_single_Ih_table())
assert r == r2
assert w == w2
assert j.n_cols == 1 and j.n_rows == 3
def test_target_jacobian_calculation_finite_difference(physical_param,
single_exp,
large_reflection_table):
"""Test the calculated jacobian against a finite difference calculation."""
physical_param.physical.decay_correction = False
model = PhysicalScalingModel.from_data(physical_param, single_exp,
large_reflection_table)
# need to 'add_data'
model.configure_components(large_reflection_table, single_exp,
physical_param)
model.components["scale"].update_reflection_data()
apm = multi_active_parameter_manager(
ScalingTarget(),
[model.components],
[["scale"]],
scaling_active_parameter_manager,
)
Ih_table = IhTable([large_reflection_table],
single_exp.crystal.get_space_group())
with patch.object(SingleScaler, "__init__", lambda x, y, z, k: None):
scaler = SingleScaler(None, None, None)
scaler._Ih_table = Ih_table
target = ScalingTarget()
scaler.update_for_minimisation(apm, 0)
fd_jacobian = calculate_jacobian_fd(target, scaler, apm)
r, jacobian, w = target.compute_residuals_and_gradients(
scaler.Ih_table.blocked_data_list[0])
assert r == pytest.approx(
[-50.0 / 3.0, 70.0 / 3.0, -20.0 / 3.0, 12.5, -2.5] +
[-25.0, 0.0, -75.0, 0.0, 200.0])
assert w == pytest.approx(
[0.1, 0.1, 0.1, 0.02, 0.1, 0.02, 0.01, 0.02, 0.01, 0.01])
n_rows = jacobian.n_rows
n_cols = jacobian.n_cols
print(jacobian)
print(fd_jacobian)
for i in range(0, n_rows):
for j in range(0, n_cols):
assert jacobian[i, j] == pytest.approx(fd_jacobian[i, j],
abs=1e-4)