def test_can_add_atoms_to_structure(self):
structure = AtomicStructure(self.atom1)
self.assertEqual(structure._id_atoms, {500: {self.atom1}})
self.assertEqual(structure._atoms, {self.atom1})
structure.add_atom(self.atom2)
self.assertEqual(structure._id_atoms, {500: {self.atom1, self.atom2}})
self.assertEqual(structure._atoms, {self.atom1, self.atom2})
structure.add_atom(self.atom3)
self.assertEqual(structure._id_atoms, {
500: {self.atom1, self.atom2},
700: {self.atom3}
})
self.assertEqual(structure._atoms, set(self.atoms))
def test_can_update_atom_awareness(self):
try:
structure = AtomicStructure()
structure.add_atom(self.atom1)
self.assertFalse(hasattr(structure, "_atomicstructure"))
AtomicStructure.__name__ = "Model"
structure.add_atom(self.atom1)
self.assertIs(self.atom1._model, structure)
AtomicStructure.__name__ = "Molecule"
structure.add_atom(self.atom1)
self.assertIs(self.atom1._molecule, structure)
AtomicStructure.__name__ = "Chain"
structure.add_atom(self.atom1)
self.assertIs(self.atom1._chain, structure)
AtomicStructure.__name__ = "Model"
structure.add_atom(self.atom1)
self.assertIs(self.atom1._model, structure)
finally:
AtomicStructure.__name__ = "AtomicStructure"
def test_can_only_add_atoms(self):
structure = AtomicStructure(self.atom1, self.atom2)
with self.assertRaises(TypeError):
structure.add_atom("atom")