def test_dihedral_constituent_types(self):
atom1 = Atom(name="atom1",
position=[0, 0, 0],
atom_type=AtomType(name="A"))
atom2 = Atom(name="atom2",
position=[1, 0, 0],
atom_type=AtomType(name="B"))
atom3 = Atom(name="atom3",
position=[1, 1, 0],
atom_type=AtomType(name="C"))
atom4 = Atom(name="atom4",
position=[1, 1, 4],
atom_type=AtomType(name="D"))
dihtype = DihedralType(member_types=[
atom1.atom_type.name,
atom2.atom_type.name,
atom3.atom_type.name,
atom4.atom_type.name,
])
dih = Dihedral(connection_members=[atom1, atom2, atom3, atom4], )
dih.dihedral_type = dihtype
assert "A" in dih.connection_type.member_types
assert "B" in dih.connection_type.member_types
assert "C" in dih.connection_type.member_types
assert "D" in dih.connection_type.member_types
def test_dihedral_constituent_types(self):
atom1 = Atom(name='atom1',
position=[0, 0, 0],
atom_type=AtomType(name='A'))
atom2 = Atom(name='atom2',
position=[1, 0, 0],
atom_type=AtomType(name='B'))
atom3 = Atom(name='atom3',
position=[1, 1, 0],
atom_type=AtomType(name='C'))
atom4 = Atom(name='atom4',
position=[1, 1, 4],
atom_type=AtomType(name='D'))
dihtype = DihedralType(member_types=[
atom1.atom_type.name, atom2.atom_type.name, atom3.atom_type.name,
atom4.atom_type.name
])
dih = Dihedral(connection_members=[atom1, atom2, atom3, atom4], )
dih.dihedral_type = dihtype
assert 'A' in dih.connection_type.member_types
assert 'B' in dih.connection_type.member_types
assert 'C' in dih.connection_type.member_types
assert 'D' in dih.connection_type.member_types
