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()