def test_label_atom(file_3nob):
m1 = molecule.load("mae", file_3nob)
with pytest.raises(ValueError):
label.add("invalid", (m1, ), (0, ))
with pytest.raises(ValueError):
label.add(label.ATOM, molids=(), atomids=())
with pytest.raises(ValueError):
label.add("Atoms", molids=(m1 + 1, ), atomids=(0, ))
with pytest.raises(ValueError):
label.add("Atoms", molids=(m1, ), atomids=(-13, ))
md = label.add(category=label.ATOM, molids=(m1, ), atomids=(0, ))
with pytest.raises(ValueError):
label.set_visible("invalid", {}, False)
with pytest.raises(ValueError):
label.set_visible("Atoms", {}, True)
label.set_visible("Atoms", md, True)
assert label.listall(label.ATOM) == [{
"molid": (m1, ),
"atomid": (0, ),
"value": 0.0,
"on": True
}]
label.set_visible("Atoms", md, False)
assert label.listall(label.ATOM)[0]["on"] == False
with pytest.raises(ValueError):
label.get_values("none", md)
with pytest.raises(ValueError):
label.get_values("Atoms", {})
assert label.get_values(category="Atoms", label=md) == None
molecule.delete(m1)
def test_label_bond(file_3nob):
m1 = molecule.load("mae", file_3nob)
m2 = molecule.load("mae", file_3nob)
with pytest.raises(ValueError):
label.add("Bonds", molids=(m1, m2), atomids=(0, ))
with pytest.raises(ValueError):
label.add("Bonds", molids=[
m1,
], atomids=(0, ))
md = label.add("Bonds", molids=(m1, m2), atomids=[0, 100])
assert label.listall(label.BOND) == [{
"molid": (m1, m2),
"atomid": (0, 100),
"value": pytest.approx(19.011491775),
"on": True
}]
assert label.get_values("Bonds", label=md) == [pytest.approx(19.011491775)]
molecule.delete(m1)
molecule.delete(m2)
def atomLabels():
""" Returns a list of all existing atom labels."""
return [
apply(AtomLabel, d["molid"] + d["atomid"])
for d in label.listall("Atoms")
]
def dihedralLabels():
""" Returns a list of all existing dihedral labels."""
return [
apply(DihedralLabel, d["molid"] + d["atomid"])
for d in label.listall("Dihedrals")
]
def angleLabels():
""" Returns a list of all existing angle labels."""
return [
apply(AngleLabel, d["molid"] + d["atomid"])
for d in label.listall("Angles")
]
def bondLabels():
""" Returns a list of all existing bond labels."""
return [
apply(BondLabel, d["molid"] + d["atomid"])
for d in label.listall("Bonds")
]