def test_dnmrplot_2spin_frequencies_commute():
freqorder_ab = dnmrplot_2spin(165.00, 135.00, 1.50, 2.50, 0.50, 0.75)
freqorder_ba = dnmrplot_2spin(135.00, 165.00, 1.50, 0.50, 2.50, 0.25)
popplot(*freqorder_ab)
popplot(*freqorder_ba)
np.testing.assert_array_almost_equal(freqorder_ab, freqorder_ba)
def test_dnmr_two_singlets_commute(self):
freqorder_ab = dnmr_two_singlets(165.00, 135.00, 1.50, 2.50, 0.50,
0.75)
freqorder_ba = dnmr_two_singlets(135.00, 165.00, 1.50, 0.50, 2.50,
0.25)
popplot(*freqorder_ab)
popplot(*freqorder_ba)
np.testing.assert_array_almost_equal(freqorder_ab, freqorder_ba)
def test_DnmrTwoSinglets_frequencies_commute():
ab = DnmrTwoSinglets(165.00, 135.00, 1.50, 2.50, 0.50, 0.75)
ba = DnmrTwoSinglets(135.00, 165.00, 1.50, 0.50, 2.50, 0.25)
ab_spec = ab.lineshape() # doing this saves a function call (faster test)
ba_spec = ba.lineshape()
popplot(*ab_spec)
popplot(*ba_spec)
np.testing.assert_array_almost_equal(ab_spec, ba_spec)
def test_dnmr_AB_frequencies_commute():
freqorder_ab = dnmr_AB(165.00,
135.00,
12.00,
12.00,
0.50,
limits=(215, 85),
points=800)
freqorder_ba = dnmr_AB(135.00, 165.00, 12.00, 12.00, 0.50)
popplot(*freqorder_ab)
popplot(*freqorder_ba)
np.testing.assert_array_almost_equal(freqorder_ab, freqorder_ba)
def test_two_spin_slow_exchange():
spectrum = TWOSPIN_SLOW
peaks = get_maxima(spectrum)
print("Maxima: ", peaks)
args = (165, 135, 1.5, 0.5, 0.5, 0.5)
x = np.linspace(85, 215, 800)
y = two_spin(x, *args)
popplot(x, y)
for peak in peaks:
print('Testing vs. accepted peak at: ', peak)
calculated_intensity = two_spin(peak[0], *args)
print('i.e. input of frequency ', peak[0], ' should give output of '
'intensity ', peak[1])
print('Calculated intensity is actually: ', calculated_intensity)
np.testing.assert_almost_equal(calculated_intensity,
peak[1])
def test_TwoSinglets_slow_exchange():
spectrum = TWOSPIN_SLOW
peaks = get_maxima(spectrum)
print("Maxima: ", peaks)
Simulation = TwoSinglets(165, 135, 1.5, 0.5, 0.5, 50)
popplot(*Simulation.spectrum())
print('Testing intensity calculator on 135: ', Simulation.intensity(135))
print('Testing intensity calculator on 165: ', Simulation.intensity(165))
for peak in peaks:
print('Testing vs. accepted peak at: ', peak)
calculated_intensity = Simulation.intensity(peak[0])
print('i.e. input of frequency ', peak[0], ' should give output of '
'intensity ', peak[1])
print('Calculated intensity is actually: ', calculated_intensity)
np.testing.assert_almost_equal(calculated_intensity,
peak[1])
def test_d2s_func_slow_exchange():
spectrum = TWOSPIN_SLOW
peaks = get_maxima(spectrum)
print("Maxima: ", peaks)
intensity_calculator = d2s_func(165, 135, 1.5, 0.5, 0.5, 0.5)
x = np.linspace(85, 215, 800)
y = intensity_calculator(x)
popplot(x, y)
print('Testing intensity calculator on 135: ', intensity_calculator(135))
print('Testing intensity calculator on 165: ', intensity_calculator(165))
for peak in peaks:
print('Testing vs. accepted peak at: ', peak)
calculated_intensity = intensity_calculator(peak[0])
print('i.e. input of frequency ', peak[0], ' should give output of '
'intensity ', peak[1])
print('Calculated intensity is actually: ', calculated_intensity)
np.testing.assert_almost_equal(calculated_intensity,
peak[1])
def test_DnmrTwoSinglets_fastexchange():
sim = DnmrTwoSinglets(165, 135, 1000, 0.5, 0.5, 0.5)
assert np.allclose(sim.lineshape(), TWOSPIN_FAST)
popplot(*sim.lineshape())
def test_DnmrTwoSinglets_coalesce():
sim = DnmrTwoSinglets(165, 135, 65.9, 0.5, 0.5, 0.5)
assert np.allclose(sim.lineshape(), TWOSPIN_COALESCE)
popplot(*sim.lineshape())
def test_DnmrTwoSinglets_slow_exchange():
sim = DnmrTwoSinglets(165, 135, 1.5, 0.5, 0.5, 0.5)
assert np.allclose(sim.lineshape(), TWOSPIN_SLOW)
popplot(*sim.lineshape())
def test_dnmrplot_AB_frequencies_commute():
freqorder_ab = dnmrplot_AB(165.00, 135.00, 12.00, 12.00, 0.50)
freqorder_ba = dnmrplot_AB(135.00, 165.00, 12.00, 12.00, 0.50)
popplot(*freqorder_ab)
popplot(*freqorder_ba)
np.testing.assert_array_almost_equal(freqorder_ab, freqorder_ba)