def test_hydroxyl(self):
hydroxyls = np.array(
[nuclinfo.hydroxyl(self.universe, self.universe.atoms.segids[0], resid) for resid in (7, 10, 11, 22)]
)
expected_hydroxyls = np.array([122.73991394, 123.34986115, 123.20658112, 122.57156372], dtype=np.float32)
assert_array_almost_equal(
hydroxyls, expected_hydroxyls, self.prec, err_msg="RNA hydroxyl dihedrals do not match"
)
def test_hydroxyl(universe):
hydroxyls = np.array([
nuclinfo.hydroxyl(universe, universe.atoms.segids[0], resid)
for resid in (7, 10, 11, 22)
])
expected_hydroxyls = np.array(
[122.73991394, 123.34986115, 123.20658112, 122.57156372],
dtype=np.float32)
assert_array_almost_equal(hydroxyls,
expected_hydroxyls,
PREC,
err_msg="RNA hydroxyl dihedrals do not match")
def test_hydroxyl_2(self):
val = nuclinfo.hydroxyl(self.u, seg='RNAA', i=5)
assert_almost_equal(val, 122.965, decimal=3)
def test_hydroxyl_1(self):
val = nuclinfo.hydroxyl(self.u, seg='RNAA', i=20)
assert_almost_equal(val, 122.689, decimal=3)
def test_hydroxyl(u, seg, i, expected_value):
val = nuclinfo.hydroxyl(u, seg=seg, i=i)
assert_almost_equal(val, expected_value, decimal=3)
def test_hydroxyl(u, seg, i, expected_value):
val = nuclinfo.hydroxyl(u, seg=seg, i=i)
assert_almost_equal(val, expected_value, decimal=3)