def test_kcenters_2():
# some data at (0,0), some data at (1,1) and some data at (0.5, 0.5)
data = [np.zeros((10,2)), np.ones((10,2)), 0.5*np.ones((10,2))]
m = KCenters(n_clusters=2, random_state=0)
m.fit(data)
# the centers should be [0,0], [1,1] (in either order). This
# assumes that the random state seeded the initial center at
# either (0,0) or (1,1). A different random state could have
# seeded the first cluster at [0.5, 0.5]
assert np.all(m.cluster_centers_ == np.array([[0,0], [1,1]])) or \
np.all(m.cluster_centers_ == np.array([[1,1], [0,0]]))
# the distances should be 0 or sqrt(2)/2
eq(np.unique(np.concatenate(m.distances_)), np.array([0, np.sqrt(2)/2]))
def test_kcenters_1():
# make sure all the shapes are correct of the fit parameters
m = KCenters(n_clusters=3)
m.fit([np.random.randn(23,2), np.random.randn(10,2)])
assert isinstance(m.labels_, list)
assert isinstance(m.distances_, list)
assert len(m.labels_) == 2
eq(m.cluster_centers_.shape, (3,2))
eq(m.labels_[0].shape, (23,))
eq(m.labels_[1].shape, (10,))
eq(m.distances_[0].shape, (23,))
eq(m.distances_[1].shape, (10,))
eq(m.fit_predict([np.random.randn(10, 2)])[0].shape, (10,))
assert np.all(np.logical_not(np.isnan(m.distances_[0])))
#sample conformations along tIC1
print('now we are sampling representative conformations along tIC1')
plt.figure()
sampling_along_tIC(resultdir, 'samples_tic1.png', tica_trajs, trajectory_dir,
traj_list_array, pdb_name, 1)
print("You can use vmd to visualize the tica-dimension-tIC1.xtc file")
# In[158]:
#step 1.1: split the conformations into hundreds of microstates
#perform kCenters on the tIC subspace
#input:tICA projections, output:assignments indicating which microstate each conformation is assigned to
nMicro = 100 #specified a priori
kcenters = KCenters(n_clusters=nMicro, metric='euclidean', random_state=0)
microstate_sequences = kcenters.fit(tica_trajs)
print("output of msm:", microstate_sequences.labels_)
plt.figure()
plot_states_on_tic_space(resultdir, 'micorstate.png', tica_trajs,
microstate_sequences.labels_, 1, 2)
# In[159]:
#plot the microstate implied timescale, which will show how many macrostates we need
plt.figure()
lag_times = range(2, 50, 2)
msm_timescales = implied_timescales(microstate_sequences.labels_,
lag_times,
n_timescales=10,
msm=MarkovStateModel(
#tica_trajs is the data for your DBSCAN
for j in range(len(traj_list_array)):
np.savetxt('tica_projections/%s_tica.txt' % (traj_list_array[j][:-4]),
tica_trajs[j][:, 0:4]) #we save the top tica projections
###after you have the tica projection (tica_trajs), you can do clustering like DBSCAN, KCENTERS
exit()
#########################below: kcenters to get the microstates
nMicro = 100
kcenters = KCenters(n_clusters=nMicro, metric='euclidean', random_state=0)
kcenters_sequences = kcenters.fit(tica_trajs)
out_assignment_dir = 'Microassignment/'
os.system("mkdir %s" % (out_assignment_dir))
tmp_counter = 0
for ifile in traj_list_array:
np.savetxt("%s/%s_assignment_.txt" % (out_assignment_dir, ifile[:-4]),
kcenters.labels_[tmp_counter],
fmt='%d')
tmp_counter += 1
exit()
from msmbuilder.msm import MarkovStateModel
from msmbuilder.utils import dump
for line in open("trajlist"):
traj_list_array.append(line.strip())
print traj_list_array
dataset = []
for trajfile in traj_list_array:
t = md.load(xtc_file_dir + trajfile,
top='test.pdb',
atom_indices=select_atoms)
dataset.append(t)
print dataset
#ww: check whether they have aligned w.r.t reference
kcenters = KCenters(n_clusters=nMicro, metric='rmsd', random_state=0)
kcenters_sequences = kcenters.fit(dataset)
out_assignment_dir = 'Microassignment/'
out_kcenters_distances_dir = 'distances/'
os.system("mkdir %s" % (out_assignment_dir))
os.system("mkdir %s" % (out_kcenters_distances_dir))
tmp_counter = 0
for ifile in traj_list_array:
numpy.savetxt("%s/%s_assignment_.txt" % (out_assignment_dir, ifile[:-4]),
kcenters.labels_[tmp_counter],
fmt='%d')
numpy.savetxt("%s/%s_distances_.txt" %
(out_kcenters_distances_dir, ifile[:-4]),
kcenters.distances_[tmp_counter],
fmt='%18.5f')
plt.figure()
draw_tica_projection_cross_validation(
sub_resultdir,
'Fold_%d_tica_lagtime_%d_train_data_proj_tIC13.png' %
(fold, tica_correlation_time), train_data_projection,
test_data_projection, 1, 3)
for n_tics in n_tics_range:
for n_Micro in n_Micro_range:
print("parameters: fold-", fold, ',tica_lagtime-',
tica_correlation_time, ',n_tics-', n_tics,
',n_Micro-', n_Micro)
kcenters = KCenters(n_clusters=n_Micro,
metric='euclidean',
random_state=0)
kcenters.fit(train_data_projection)
train_data_sequence = kcenters.predict(
train_data_projection)
test_data_sequence = kcenters.predict(test_data_projection)
msm = MarkovStateModel(
n_timescales=3,
lag_time=100,
reversible_type='transpose',
verbose=False,
sliding_window=True,
ergodic_cutoff='on') #the parameters may change
msm.fit(train_data_sequence)
train_score = msm.score(train_data_sequence)
test_score = msm.score(test_data_sequence)
f1 = open(
sub_resultdir +
metric='rmsd',
)
## Try to limit RAM usage
def guestimate_stride():
total_data = meta['nframes'].sum()
want = kcen.n_clusters * 20
stride = max(1, total_data // want)
print("Since we have", total_data, "frames, we're going to stride by",
stride, "during fitting, because this is probably adequate for",
kcen.n_clusters, "clusters")
return stride
## Fit
kcen.fit([traj for _, traj in itertrajs(meta, stride=guestimate_stride())])
print(kcen.summarize())
## Save
save_generic(kcen, 'clusterer' + str(round_num) +'.pickl')
## Save centroids
def frame(traj_i, frame_i):
# Note: kmedoids does 0-based, contiguous integers so we use .iloc
row = meta.iloc[traj_i]
return md.load_frame(row['traj_fn'], frame_i, top=row['top_fn'])
centroids = md.join((frame(ti, fi) for ti, fi in kcen.cluster_ids_),
check_topology=False)
