def test_site_object_methods():
good_json_2 = {"site_index": [0, 1], "isotropic_j": "-10 Hz"}
the_coupling = Coupling.parse_dict_with_units(good_json_2)
# testing method dict()
result = {
"site_index": [0, 1],
"isotropic_j": -10.0,
"property_units": {
"isotropic_j": "Hz"
},
"name": None,
"label": None,
"description": None,
"dipolar": None,
"j_symmetric": None,
"j_antisymmetric": None,
}
assert the_coupling.dict() == result, "Failed Coupling.dict()"
# testing method json()
result = {"site_index": [0, 1], "isotropic_j": "-10.0 Hz"}
assert the_coupling.json() == result, "Failed Coupling.json()"
result = {
"site_index": [1, 2],
"isotropic_j": "10.0 Hz",
"j_symmetric": {
"zeta": "12.1 Hz",
"eta": 0.1,
"alpha": "2.1 rad"
},
"j_antisymmetric": {
"zeta": "-1.1 Hz",
"alpha": "0.1 rad",
"beta": "2.5 rad",
},
"dipolar": {
"D": "10000.0 Hz",
"eta": 0.6
},
}
the_coupling = Coupling(
site_index=[1, 2],
isotropic_j=10,
j_symmetric={
"zeta": 12.1,
"eta": 0.1,
"alpha": 2.1
},
j_antisymmetric={
"zeta": -1.1,
"alpha": 0.1,
"beta": 2.5
},
dipolar={
"D": 10e3,
"eta": 0.6
},
)
assert the_coupling.json() == result, "Failed Coupling.json()"
def test_parse_json_site():
# test 1 --------------------------------------------------------------------------
good_json_coupling = {
"site_index": [0, 1],
"isotropic_j": "5 Hz",
"j_symmetric": {
"zeta": "13.89 Hz",
"eta": 0.25
},
}
# testing method parse_dict_with_units()
the_coupling = Coupling.parse_dict_with_units(good_json_coupling)
assert the_coupling.site_index == [0, 1]
assert the_coupling.isotropic_j == 5
assert the_coupling.property_units["isotropic_j"] == "Hz"
assert the_coupling.j_antisymmetric is None
assert the_coupling.dipolar is None
assert the_coupling.j_symmetric.zeta == 13.89
assert the_coupling.j_symmetric.property_units["zeta"] == "Hz"
assert the_coupling.j_symmetric.eta == 0.25
assert the_coupling.j_symmetric.alpha is None
assert the_coupling.j_symmetric.beta is None
assert the_coupling.j_symmetric.gamma is None
# test 2 --------------------------------------------------------------------------
good_json_2 = {
"site_index": [5, 3],
"isotropic_j": "-10 Hz",
"dipolar": {
"D": "5.12 kHz",
"eta": 0.5
},
}
the_coupling = Coupling.parse_dict_with_units(good_json_2)
assert the_coupling.site_index == [5, 3]
assert the_coupling.isotropic_j == -10.0
assert the_coupling.property_units["isotropic_j"] == "Hz"
assert the_coupling.j_antisymmetric is None
assert the_coupling.j_symmetric is None
assert the_coupling.dipolar.D == 5120.0
assert the_coupling.dipolar.eta == 0.5
# test 3 bad input ----------------------------------------------------------------
bad_json = {"zite_index": [0, 1], "isotropic_j": "5 ppm"}
error = "Error enforcing units for isotropic_j: 5 ppm"
with pytest.raises(Exception, match=f".*{error}.*"):
Coupling.parse_dict_with_units(bad_json)
error = "Error enforcing units for j_symmetric.zeta: ppm."
with pytest.raises(ValueError, match=f".*{error}.*"):
Coupling.parse_dict_with_units({
"site_index": [0, 1],
"isotropic_j": "10 kHz",
"j_symmetric": {
"zeta": "12.1 ppm",
"eta": 0.5
},
})
def test_direct_init_coupling1():
# test 1 --------------------------------------------------------------------------
the_coupling = Coupling(site_index=[0, 1], isotropic_j=10)
assert the_coupling.site_index == [0, 1]
assert the_coupling.isotropic_j == 10
assert the_coupling.property_units["isotropic_j"] == "Hz"
assert the_coupling.j_symmetric is None
assert the_coupling.j_antisymmetric is None
assert the_coupling.dipolar is None
# test 2 --------------------------------------------------------------------------
the_coupling = Coupling(site_index=[0, 1],
isotropic_j=10,
j_symmetric=None)
assert the_coupling.j_symmetric is None
assert the_coupling.j_antisymmetric is None
assert the_coupling.dipolar is None
# test 3 --------------------------------------------------------------------------
the_coupling = Coupling(
site_index=[2, 3],
isotropic_j=10,
j_symmetric={
"zeta": 12.1,
"eta": 0.1
},
)
assert the_coupling.site_index == [2, 3]
assert the_coupling.isotropic_j == 10
assert the_coupling.property_units["isotropic_j"] == "Hz"
assert the_coupling.j_antisymmetric is None
assert the_coupling.dipolar is None
assert the_coupling.j_symmetric.zeta == 12.1
assert the_coupling.j_symmetric.property_units["zeta"] == "Hz"
assert the_coupling.j_symmetric.eta == 0.1
# test 4 --------------------------------------------------------------------------
error = "ensure this value is less than or equal to 1"
with pytest.raises(ValidationError, match=f".*{error}.*"):
Coupling(
site_index=[3, 1],
isotropic_j=10,
j_symmetric={
"zeta": 12.1,
"eta": 1.5
},
)
error = [
"Site index must a list of two integers",
"The two site indexes must be unique integers",
]
with pytest.raises(ValidationError, match=".*{}.*".format(*error)):
Coupling(site_index=[])
with pytest.raises(ValidationError, match=".*{}.*".format(*error)):
Coupling(site_index=[2, 3, 4])
with pytest.raises(ValidationError, match=".*{}.*".format(*error)):
Coupling(site_index=[2])
with pytest.raises(ValidationError, match=".*{1}.*".format(*error)):
Coupling(site_index=[1, 1])
ax = Coupling.parse_dict_with_units({
"site_index": [0, 1],
"isotropic_j": "5 cHz"
})
assert ax.json() == {
"site_index": [0, 1],
"isotropic_j": "0.05 Hz",
}
