test_trajectory.py 文件源码

def test_smooth():
    tr = get_rand_traj()
    assert len(tr.attrs_nstep) > 0
    trs = crys.smooth(tr, hanning(11))
    assert len(trs.attrs_nstep) > 0
    assert_attrs_not_none(trs, attr_lst=tr.attr_lst)
    for name in tr.attrs_nstep:
        a1 = getattr(tr, name)
        a2 = getattr(trs, name)
        assert a1.shape == a2.shape
        assert np.abs(a1 - a2).sum() > 0.0
    assert trs.timestep == tr.timestep
    assert trs.nstep == tr.nstep

    # reproduce data with kernel [0,1,0]
    trs = crys.smooth(tr, hanning(3))
    for name in tr.attrs_nstep:
        a1 = getattr(tr, name)
        a2 = getattr(trs, name)
        assert np.allclose(a1, a2)

    trs1 = crys.smooth(tr, hanning(3), method=1)
    trs2 = crys.smooth(tr, hanning(3), method=2)
    assert len(trs1.attrs_nstep) > 0
    assert len(trs2.attrs_nstep) > 0
    for name in tr.attrs_nstep:
        a1 = getattr(tr, name)
        a2 = getattr(trs1, name)
        a3 = getattr(trs2, name)
        assert np.allclose(a1, a2)
        assert np.allclose(a1, a3)

    trs1 = crys.smooth(tr, hanning(11), method=1)
    trs2 = crys.smooth(tr, hanning(11), method=2)
    assert len(trs1.attrs_nstep) > 0
    assert len(trs2.attrs_nstep) > 0
    for name in trs1.attrs_nstep:
        a1 = getattr(trs1, name)
        a2 = getattr(trs2, name)
        assert np.allclose(a1, a2)