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