def test_equality():
a = Simulator()
b = Simulator()
assert a == b
assert a != {}
c = Simulator(spin_systems=[SpinSystem()], label="test")
assert a != c
result = {
"label": "test",
"spin_systems": [{
"abundance": "100 %",
"sites": []
}],
"config": {
"decompose_spectrum": "none",
"integration_density": 70,
"integration_volume": "octant",
"number_of_sidebands": 64,
},
}
assert c.json(include_methods=True) == result
assert c.reduced_dict() == {
"label": "test",
"spin_systems": [{
"abundance": 100,
"sites": []
}],
"methods": [],
"config": {
"number_of_sidebands": 64,
"integration_volume": "octant",
"integration_density": 70,
"decompose_spectrum": "none",
},
}
def test_simulator_1():
sim = Simulator()
sim.spin_systems = [
SpinSystem(sites=[Site(
isotope="1H"), Site(isotope="23Na")])
]
sim.methods = [BlochDecaySpectrum()]
sim.name = "test"
sim.label = "test0"
sim.description = "testing-testing 1.2.3"
red_dict = sim.reduced_dict()
_ = [item.pop("description") for item in red_dict["methods"]]
assert red_dict == {
"name":
"test",
"label":
"test0",
"description":
"testing-testing 1.2.3",
"spin_systems": [{
"sites": [
{
"isotope": "1H",
"isotropic_chemical_shift": 0
},
{
"isotope": "23Na",
"isotropic_chemical_shift": 0
},
],
"abundance":
100,
}],
"methods": [{
"channels": ["1H"],
"name":
"BlochDecaySpectrum",
"spectral_dimensions": [{
"count":
1024,
"events": [{
"fraction": 1.0,
"freq_contrib": freq_default,
"magnetic_flux_density": 9.4,
"rotor_angle": 0.955316618,
"rotor_frequency": 0.0,
"transition_query": {
"P": {
"channel-1": [[-1]]
}
},
}],
"reference_offset":
0.0,
"spectral_width":
25000.0,
}],
}],
"config": {
"decompose_spectrum": "none",
"integration_density": 70,
"integration_volume": "octant",
"number_of_sidebands": 64,
},
}
# save
sim.save("test_sim_save.temp")
sim_load = sim.load("test_sim_save.temp")
assert sim_load.spin_systems == sim.spin_systems
assert sim_load.methods == sim.methods
assert sim_load.name == sim.name
assert sim_load.description == sim.description
assert sim_load == sim
# without units
sim.save("test_sim_save_no_unit.temp", with_units=False)
sim_load = sim.load("test_sim_save_no_unit.temp", parse_units=False)
assert sim_load == sim
