def test_can_get_atoms_in_sphere(self):
structure = AtomicStructure(self.atom1, self.atom2, self.atom3)
atoms = structure.atoms_in_sphere(1, 2, 3, 10)
self.assertEqual(atoms, {self.atom1, self.atom2})
self.atom1.distance_to.assert_called_with((1, 2, 3))
self.atom2.distance_to.assert_called_with((1, 2, 3))
self.atom3.distance_to.assert_called_with((1, 2, 3))
def test_coordinates_must_be_numbers(self):
structure = AtomicStructure(self.atom1, self.atom2, self.atom3)
with self.assertRaises(TypeError):
structure.atoms_in_sphere("0", 0, 0, 10)
with self.assertRaises(TypeError):
structure.atoms_in_sphere(0, "0", 0, 10)
with self.assertRaises(TypeError):
structure.atoms_in_sphere(0, 0, "0", 10)
def test_radius_must_be_positive_number(self):
structure = AtomicStructure(self.atom1, self.atom2, self.atom3)
with self.assertRaises(TypeError):
structure.atoms_in_sphere(0, 0, 0, "10")
with self.assertRaises(ValueError):
structure.atoms_in_sphere(0, 0, 0, -10)