def test_attributes():
coords = [np.random.rand(10, 3) for i in range(10)]
t = np.arange(0, 10, 0.1)
traj = Trajectory(coords, t)
system = System.from_arrays(r_array=coords[0])
system.update(traj.at(1))
npeq_(system.r_array, coords[1])
def test_atomic_weight():
feq_(atomic_weight('H'), 1.00794)
npeq_(atomic_weight(['O', 'H', 'H']), [15.9994, 1.00794, 1.00794])
def test_vdw_radius():
feq_(vdw_radius('H'), 0.11)
npeq_(vdw_radius(['O', 'H', 'H']), [0.152, 0.11, 0.11])
def test_init():
coords = [np.random.rand(10, 3) for i in range(10)]
t = np.arange(0, 10, 0.1)
traj = Trajectory(coords, t)
npeq_(traj.at(1)["coords"], coords[1])
def test_vdw_radius():
feq_(vdw_radius('H'), 0.11)
npeq_(vdw_radius(['O', 'H', 'H']), [0.152, 0.11, 0.11])
def test_atomic_weight():
feq_(atomic_weight('H'), 1.00794)
npeq_(atomic_weight(['O', 'H', 'H']), [15.9994, 1.00794, 1.00794])