Ejemplo n.º 1
0
    def test_parametrization_setter(self):
        top = Topology()

        assert top.typed == False
        assert top.is_typed() == False
        top.typed = True
        assert top.typed == True
        assert top.is_typed() == False
Ejemplo n.º 2
0
    def test_parametrization(self):
        top = Topology()

        assert top.typed == False
        top.add_site(Site(atom_type=AtomType()))

        assert top.typed == True
        assert top.is_typed() == True
        assert top.typed == True
Ejemplo n.º 3
0
 def test_topology_atom_type_changes(self):
     top = Topology()
     for i in range(100):
         site = Site(name='site{}'.format(i))
         atom_type = AtomType(name='atom_type{}'.format(i % 10))
         site.atom_type = atom_type
         top.add_site(site, update_types=False)
     top.update_topology()
     assert len(top.atom_types) == 10
     top.sites[0].atom_type.name = 'atom_type_changed'
     assert id(top.sites[0].atom_type) == id(top.sites[10].atom_type)
     assert top.sites[10].atom_type.name == 'atom_type_changed'
     assert top.is_typed()