def test_from_atom_empty(self, name, number, chain):
atom = Chem.Atom(1)
mi = Chem.AtomPDBResidueInfo()
if name is not None:
mi.SetResidueName(name)
if number is not None:
mi.SetResidueNumber(number)
if chain is not None:
mi.SetChainId(chain)
atom.SetMonomerInfo(mi)
resid = ResidueId.from_atom(atom)
assert resid == ResidueId()
def test_from_atom(self, name, number, chain):
atom = Chem.Atom(1)
mi = Chem.AtomPDBResidueInfo()
if name:
mi.SetResidueName(name)
if number:
mi.SetResidueNumber(number)
if chain:
mi.SetChainId(chain)
atom.SetMonomerInfo(mi)
resid = ResidueId.from_atom(atom)
assert resid.name == name
assert resid.number == number
assert resid.chain == chain
def test_from_atom(self, name, number, chain):
atom = Chem.Atom(1)
mi = Chem.AtomPDBResidueInfo()
if name is not None:
mi.SetResidueName(name)
if number is not None:
mi.SetResidueNumber(number)
if chain is not None:
mi.SetChainId(chain)
atom.SetMonomerInfo(mi)
resid = ResidueId.from_atom(atom)
name = name or "UNK"
number = number or 0
chain = chain or None
assert resid.name == name
assert resid.number == number
assert resid.chain == chain
def test_from_atom_no_mi(self):
atom = Chem.Atom(1)
resid = ResidueId.from_atom(atom)
assert resid.name is None
assert resid.number is None
assert resid.chain is None
def test_init(self, mol):
resid = ResidueId.from_atom(mol.GetAtomWithIdx(0))
assert mol.resid == resid