def test_read_write_2():
xyz = np.random.randn(1, 10, 3)
time = np.random.randn(1)
boxlengths = np.random.randn(1, 3)
boxangles = np.random.randn(1, 3)
with AmberNetCDFRestartFile(temp2, 'w', force_overwrite=True) as f:
f.write(xyz, time, boxlengths, boxangles)
with AmberNetCDFRestartFile(temp2) as f:
a, b, c, d = f.read()
yield lambda: eq(a, xyz)
yield lambda: eq(b, time)
yield lambda: eq(c, boxlengths)
yield lambda: eq(d, boxangles)
def test_shape_2():
with AmberNetCDFRestartFile(get_fn('ncinpcrd.rst7')) as f:
xyz, time, lengths, angles = f.read()
yield lambda: eq(xyz.shape, (1, 2101, 3))
yield lambda: eq(time.shape, (1, ))
yield lambda: eq(lengths, np.asarray([[30.2642725] * 3]))
yield lambda: eq(angles, np.asarray([[109.471219] * 3]))
def test_read_after_close(get_fn):
f = AmberNetCDFRestartFile(get_fn('ncinpcrd.rst7'))
assert eq(f.n_atoms, 2101)
assert eq(f.n_frames, 1)
f.close()
with pytest.raises(IOError):
f.read()
def test_read_after_close():
f = AmberNetCDFRestartFile(get_fn('ncinpcrd.rst7'))
yield lambda: eq(f.n_atoms, 2101)
yield lambda: eq(f.n_frames, 1)
f.close()