Is it possible to use pyemma.msm.its on the dtrajs after using TICA on the features?
def sample_k_centers_after_tica(n, data):
cl_original = pyemma.coordinates.cluster_kmeans(data= data, k=n, stride=1, max_iter=40)
its = pyemma.msm.its(cl_original.dtrajs, lags=[1, 2, 5, 10, 20, 50], nits=5, errors='bayes',n_jobs=1)
fig, axes = plt.subplots(1, 1, figsize=(12, 3))
pyemma.plots.plot_implied_timescales(its, ax=axes, units='100 ps')
axes.set_title(f'ITS figure at K={n}')
fig.tight_layout()
lags = [1, 10,20]
clusters = [100,200,300]
for l in lags:
tica = pyemma.coordinates.tica(data, dim=3, lag=l, kinetic_map=False)
for c in clusters:
sample_k_centers_after_tica(c, tica)
and if it is possible, which lag should i use? the l variable in the for loop or the lag time after which the ITS converges?
Is it possible to use pyemma.msm.its on the dtrajs after using TICA on the features?
and if it is possible, which lag should i use? the l variable in the for loop or the lag time after which the ITS converges?