def test_construction(self):
cs = ChemicalShielding(np.arange(9).reshape((3, 3)))
self.assertEqual(cs.shape, (3, 3))
cs = ChemicalShielding([1, 2, 3])
self.assertEqual(cs.shape, (3, 3))
self.assertArrayEqual(np.diag(cs), [1, 2, 3])
def test_principal_axis_system(self):
cs = ChemicalShielding([1, 2, 3])
self.assertArrayEqual(cs.principal_axis_system, cs)
cs = ChemicalShielding(np.arange(9).reshape((3, 3)))
self.assertArrayAlmostEqual(
np.diag(cs.principal_axis_system),
[-1.3484692e+00, -1.1543332e-15, 1.3348469e+01],
decimal=5)
def test_principal_axis_system(self):
cs = ChemicalShielding([1, 2, 3])
self.assertArrayEqual(cs.principal_axis_system, cs)
cs = ChemicalShielding(np.arange(9).reshape((3, 3)))
self.assertArrayAlmostEqual(
np.diag(cs.principal_axis_system),
[-1.74596669e00, -1.53807726e-15, 1.37459667e01],
decimal=5,
)
def test_notations(self):
cs = ChemicalShielding.from_maryland_notation(195.0788, 68.1733, 0.8337)
hae1 = cs.haeberlen_values
self.assertAlmostEqual(hae1.sigma_iso, 195.0788, places=5)
self.assertAlmostEqual(hae1.delta_sigma_iso, -65.33899505250002, places=5)
self.assertAlmostEqual(hae1.zeta, -43.559330035000016, places=5)
self.assertAlmostEqual(hae1.eta, 0.13013537835511454, places=5)
meh1 = cs.mehring_values
self.assertAlmostEqual(meh1.sigma_iso, 195.0788, places=5)
self.assertAlmostEqual(meh1.sigma_11, 151.51946996499998, places=5)
self.assertAlmostEqual(meh1.sigma_22, 214.02416007, places=5)
self.assertAlmostEqual(meh1.sigma_33, 219.69276996500002, places=5)
mary1 = cs.maryland_values
self.assertAlmostEqual(mary1.sigma_iso, 195.0788, places=5)
self.assertAlmostEqual(mary1.omega, 68.1733, places=5)
self.assertAlmostEqual(mary1.kappa, 0.8337, places=5)
def test_notations(self):
cs = ChemicalShielding.from_maryland_notation(
195.0788, 68.1733, 0.8337)
hae1 = cs.haeberlen_values
self.assertAlmostEqual(hae1.sigma_iso, 195.0788, places=5)
self.assertAlmostEqual(hae1.delta_sigma_iso, -65.33899505250002, places=5)
self.assertAlmostEqual(hae1.zeta, -43.559330035000016, places=5)
self.assertAlmostEqual(hae1.eta, 0.13013537835511454, places=5)
meh1 = cs.mehring_values
self.assertAlmostEqual(meh1.sigma_iso, 195.0788, places=5)
self.assertAlmostEqual(meh1.sigma_11, 151.51946996499998, places=5)
self.assertAlmostEqual(meh1.sigma_22, 214.02416007, places=5)
self.assertAlmostEqual(meh1.sigma_33, 219.69276996500002, places=5)
mary1 = cs.maryland_values
self.assertAlmostEqual(mary1.sigma_iso, 195.0788, places=5)
self.assertAlmostEqual(mary1.omega, 68.1733, places=5)
self.assertAlmostEqual(mary1.kappa, 0.8337, places=5)