def test_add_atom(self):
frame = Frame()
frame.add_atom(Atom("F"), (3, 4, 5))
self.assertEqual(len(frame.atoms), 1)
self.assertEqual(list(frame.positions[0]), [3, 4, 5])
frame.add_velocities()
frame.add_atom(Atom("F"), (-3, -4, 5), (1, 0, 1))
self.assertEqual(list(frame.positions[1]), [-3, -4, 5])
self.assertEqual(list(frame.velocities[1]), [1, 0, 1])
def test_add_atom(self):
frame = Frame()
frame.add_atom(Atom("F"), (3, 4, 5))
self.assertEqual(len(frame.atoms), 1)
self.assertEqual(list(frame.positions[0]), [3, 4, 5])
frame.add_velocities()
frame.add_atom(Atom("F"), (-3, -4, 5), (1, 0, 1))
self.assertEqual(list(frame.positions[1]), [-3, -4, 5])
self.assertEqual(list(frame.velocities[1]), [1, 0, 1])
def test_velocities(self):
frame = Frame()
frame.resize(4)
self.assertFalse(frame.has_velocities())
frame.add_velocities()
self.assertTrue(frame.has_velocities())
expected = np.array(
[[1.0, 2.0, 3.0], [4.0, 5.0, 6.0], [7.0, 8.0, 9.0], [10.0, 11.0, 12.0]],
np.float64,
)
np.copyto(frame.velocities, expected)
self.assertEqual(frame.velocities.all(), expected.all())
frame.velocities[3, 2] = 42
self.assertEqual(frame.velocities[3, 2], 42)
# Checking empty frame velocities access
frame = Frame()
frame.add_velocities()
_ = frame.velocities
def test_velocities(self):
frame = Frame()
frame.resize(4)
self.assertFalse(frame.has_velocities())
frame.add_velocities()
self.assertTrue(frame.has_velocities())
expected = np.array(
[[1.0, 2.0, 3.0], [4.0, 5.0, 6.0], [7.0, 8.0, 9.0],
[10.0, 11.0, 12.0]],
np.float64,
)
np.copyto(frame.velocities, expected)
self.assertEqual(frame.velocities.all(), expected.all())
frame.velocities[3, 2] = 42
self.assertEqual(frame.velocities[3, 2], 42)
# Checking empty frame velocities access
frame = Frame()
frame.add_velocities()
_ = frame.velocities