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)