def test_Exceptions(self, universe, sn1_scc):
match = "sn1_scc and sn2_scc must have been run with the same frames"
with pytest.raises(ValueError, match=match):
sn2_scc = SCC(
universe=universe,
**self.kwargs,
)
sn2_scc.run(stop=0)
SCC.weighted_average(sn1_scc, sn2_scc)
with pytest.raises(ValueError, match=match):
sn2_scc = SCC(
universe=universe,
**self.kwargs,
)
sn2_scc.run(stop=1)
sn2_scc.frames = np.array([10])
SCC.weighted_average(sn1_scc, sn2_scc)
def test_SCC_weighted_average(self, sn1_scc):
scc = SCC.weighted_average(sn1_scc, sn1_scc)
reference = {
'n_residues': 50,
'n_frames': 1,
'scc': np.full((50, 1), fill_value=-0.5) # all bonds are perpendicular to the z-axis
}
assert scc.SCC.shape == (reference['n_residues'], reference['n_frames'])
assert_array_almost_equal(scc.SCC, reference['scc'])
def test_SCC_weighted_average_different_tails(self, universe, sn1_scc):
sn2_scc = SCC(universe, "name L")
sn2_scc.run()
scc = SCC.weighted_average(sn1_scc, sn2_scc)
reference = {
'n_residues': 100,
'n_frames': 1,
'scc': np.full(
(100, 1),
fill_value=-0.5) # all bonds are perpendicular to the z-axis
}
assert scc.SCC.shape == (reference['n_residues'],
reference['n_frames'])
assert_array_almost_equal(scc.SCC, reference['scc'])
