def test_target_rmsd_calculation(
mock_Ih_table,
mock_Ih_table_workfree,
mock_multi_apm_withrestraints,
mock_multi_apm_withoutrestraints,
):
"""Test the RMSD calculation for various scenarios - including an Ih
table split into a work and free set and components with/without restraints.
"""
target = ScalingTarget()
assert len(target.rmsd_names) == 1
assert len(target.rmsd_units) == 1
assert target.param_restraints is True
# with input, expect residuals of [-1, 0, 1], weights of [1, 1, 1],
# restraints of [1, 2, 3], so expect residual of sqrt((2+6)/3)
rmsds = target.rmsds(mock_Ih_table, mock_multi_apm_withrestraints)
assert len(rmsds) == 1
assert target.param_restraints is True
rmsds = target.rmsds(mock_Ih_table_workfree, mock_multi_apm_withrestraints)
assert len(rmsds) == 3
assert rmsds[0] == pytest.approx((8.0 / 3.0)**0.5, abs=1e-6)
assert rmsds[1] == pytest.approx((2.0 / 3.0)**0.5, abs=1e-6)
assert rmsds[2] == pytest.approx((2.0 / 3.0)**0.5, abs=1e-6)
assert target.param_restraints is True
assert len(target.rmsd_names) == 3
assert len(target.rmsd_units) == 3
rmsds = target.rmsds(mock_Ih_table, mock_multi_apm_withoutrestraints)
assert len(rmsds) == 1
assert rmsds[0] == pytest.approx((2.0 / 3.0)**0.5, abs=1e-6)
assert target.param_restraints is False
assert len(target.rmsd_names) == 1
assert len(target.rmsd_units) == 1
def test_target_rmsd_calculation(mock_apm_restrained, mock_apm_unrestrained):
"""Test the RMSD calculation, with and without restraints."""
target = ScalingTarget()
assert target.param_restraints is True
# with input, expect residuals of [-1, 0, 1], weights of [1, 1, 1],
# restraints of [1, 2, 3], so expect residual of sqrt((2+6)/3)
rmsds = target.rmsds(mock_Ih_table(), mock_apm_restrained)
assert len(rmsds) == 1
assert rmsds[0] == pytest.approx((8.0 / 3.0)**0.5, abs=1e-6)
assert target.param_restraints is True
# test rmsd calculation without restraints
rmsds = target.rmsds(mock_Ih_table(), mock_apm_unrestrained)
assert len(rmsds) == 1
assert rmsds[0] == pytest.approx((2.0 / 3.0)**0.5, abs=1e-6)
assert target.param_restraints is False
