"ch1": {
"P": [-1],
"D": [0]
}
}],
)
],
),
],
experiment=experiment, # also add the measurement to the method.
)
# Optimize the script by pre-setting the transition pathways for each spin system from
# the das method.
for sys in spin_systems:
sys.transition_pathways = DAS.get_transition_pathways(sys)
# %%
# **Guess Spectrum**
# Simulation
# ----------
sim = Simulator(spin_systems=spin_systems, methods=[DAS])
sim.config.number_of_sidebands = 1 # no sidebands are required for this dataset.
sim.run()
# Post Simulation Processing
# --------------------------
processor = sp.SignalProcessor(operations=[
# Gaussian convolution along both dimensions.
sp.IFFT(dim_index=(0, 1)),
# the two SpectralEvent. A MixingEvent does not directly contribute to the frequencies.
# As the name suggests, a mixing event is used for the mixing of transitions in a
# multi-event method such as HahnEcho. In the above code, we define a mixing query
# on channel-1 by setting the attributes ``angle`` and ``phase`` to :math:`\pi` and
# 0, respectively. There two parameters are analogous to the pulse angle and phase.
# %%
plt.figure(figsize=(4, 2))
hahn_echo.plot()
plt.show()
# %%
# As mentioned before, a method object is decoupled from the spin system object. Notice,
# when we get the transition pathways from this method for a single-site spin system, we
# get a single transition pathway.
pprint(hahn_echo.get_transition_pathways(spin_system_1))
# %%
# In the case of a homonuclear two-site spin 1/2 spin system, the same method returns
# four transition pathways.
pprint(hahn_echo.get_transition_pathways(spin_system_2))
# %%
# Create the Simulator object, add the method and spin system objects, and run the
# simulation.
sim = Simulator(spin_systems=[spin_system_1, spin_system_2],
methods=[hahn_echo])
sim.config.decompose_spectrum = "spin_system"
sim.run()
# %%
def test_warnings():
s = SpinSystem(sites=[Site(isotope="23Na")])
m = Method(channels=["1H"], spectral_dimensions=[{}])
assert m.get_transition_pathways(s) == []
"ch1": {
"P": [-1]
}
}],
freq_contrib=["Shielding1_0", "Shielding1_2"],
)
],
),
],
experiment=experiment, # also add the measurement to the method.
)
# Optimize the script by pre-setting the transition pathways for each spin system from
# the method.
for sys in spin_systems:
sys.transition_pathways = shifting_d.get_transition_pathways(sys)
# %%
# **Guess Spectrum**
# Simulation
# ----------
sim = Simulator(spin_systems=spin_systems, methods=[shifting_d])
sim.config.integration_volume = "hemisphere"
sim.run()
# Post Simulation Processing
# --------------------------
processor = sp.SignalProcessor(operations=[
# Gaussian convolution along both dimensions.
sp.IFFT(dim_index=(0, 1)),