def test_score_2():
X = np.random.randn(100, 5)
Y = np.random.randn(100, 5)
model = tICA(shrinkage=0.0, n_components=2).fit([X])
s1 = model.score([Y])
s2 = tICA(shrinkage=0.0).fit(model.transform([Y])).eigenvalues_.sum()
eq(s1, s2)
def test_kinetic_mapping():
np.random.seed(42)
X = np.random.randn(10, 3)
tica1 = tICA(n_components=2, lag_time=1)
tica2 = tICA(n_components=2, lag_time=1, kinetic_mapping=True)
y1 = tica1.fit_transform([np.copy(X)])[0]
y2 = tica2.fit_transform([np.copy(X)])[0]
assert eq(y2, y1*tica1.eigenvalues_)
def landmark_ktica_ticaTraj(tica_dir, clusterer_dir, ktica_dir, clusters_map_file = "", landmarks_dir = "", nystroem_components=1000, n_components=10, lag_time=5, nystroem_data_filename = "", fit_model_filename = "", projected_data_filename = "", landmark_subsample=1, sparse = False, wolf = True, rho = 0.01, shrinkage = None):
if not os.path.exists(ktica_dir): os.makedirs(ktica_dir)
if not sparse:
if shrinkage is None:
tica_model = tICA(n_components = n_components, lag_time = lag_time)
else:
tica_model = tICA(n_components = n_components, lag_time = lag_time, shrinkage = shrinkage)
else:
if shrinkage is None:
tica_model = SparseTICA(n_components = n_components, lag_time = lag_time, rho = rho)
else:
tica_model = SparseTICA(n_components = n_components, lag_time = lag_time, rho = rho, shrinkage = shrinkage)
if not os.path.exists(nystroem_data_filename):
clusterer = verboseload(clusterer_dir)
tica = verboseload(tica_dir)
features = tica
clusters = clusterer.cluster_centers_
landmarks = clusters
print("here's what goes into the combined class:")
#print(np.shape(features))
print(np.shape(landmarks))
print(type(landmarks))
nys = Nystroem(n_components = np.shape(landmarks)[0], basis = landmarks)#np.shape(landmarks)[0])# basis=landmarks)
nyx = nys.fit_transform(features)
del features
del landmarks
try:
save_dataset(nyx, nystroem_data_filename)
except:
os.system("rm -rf %s" %nystroem_data_filename)
save_dataset(nyx, nystroem_data_filename)
else:
nyx = load_dataset(nystroem_data_filename)
print(np.shape(nyx))
print(dir(nyx))
if not os.path.exists(projected_data_filename):
fit_model = tica_model.fit(nyx)
verbosedump(fit_model, fit_model_filename)
transformed_data = fit_model.transform(nyx)
del(nyx)
try:
save_dataset(transformed_data, projected_data_filename)
except:
os.system("rm -rf %s" %projected_data_filename)
save_dataset(transformed_data, projected_data_filename)
else:
print("Already performed landmark kernel tICA.")
def test_subsampler_tica():
n_traj, n_samples, n_features = 1, 500, 4
lag_time = 2
X_all_0 = [random.normal(size=(n_samples, n_features)) for i in range(n_traj)]
tica_0 = tICA(lag_time=lag_time)
tica_0.fit(X_all_0)
subsampler = Subsampler(lag_time=lag_time)
tica_1 = tICA()
pipeline = sklearn.pipeline.Pipeline([("subsampler", subsampler), ('tica', tica_1)])
pipeline.fit(X_all_0)
eq(tica_0.n_features, tica_1.n_features) # Obviously true
eq(tica_0.n_observations_, tica_1.n_observations_)
eq(tica_0.eigenvalues_, tica_1.eigenvalues_) # The eigenvalues should be the same. NOT the timescales, as tica_1 has timescales calculated in a different time unit
def fit_and_transform(features_directory, model_dir, stride=5, lag_time=10, n_components = 5):
if not os.path.exists(model_dir):
os.makedirs(model_dir)
projected_data_filename = "%s/phi_psi_chi2_allprot_projected.h5" %model_dir
fit_model_filename = "%s/phi_psi_chi2_allprot_tica_coords.h5" %model_dir
#active_pdb_file = "/scratch/users/enf/b2ar_analysis/renamed_topologies/A-00.pdb"
tica_model = tICA(n_components = n_components, lag_time = lag_time)
if not os.path.exists(projected_data_filename):
print("loading feature files")
feature_files = get_trajectory_files(features_directory, ext = ".h5")
pool = mp.Pool(mp.cpu_count())
features = pool.map(load_features, feature_files)
pool.terminate()
if not os.path.exists(fit_model_filename):
print("fitting data to tICA model")
fit_model = tica_model.fit(features)
verbosedump(fit_model, fit_model_filename)
transformed_data = fit_model.transform(features)
verbosedump(transformed_data, projected_data_filename)
else:
print("loading tICA model")
fit_model = verboseload(fit_model_filename)
print("transforming")
transformed_data = fit_model.transform(features)
verbosedump(transformed_data, projected_data_filename)
else:
fit_model = verboseload(fit_model_filename)
transformed_data = verboseload(projected_data_filename)
print fit_model.summarize()
def test_MetEnkephalin():
np.random.seed(0)
data = build_dataset()
n_features = data[0].shape[1]
# check whether this recovers a single 1-sparse eigenpair without error
kstica = KSparseTICA(n_components=1, k=1)
_ = kstica.fit_transform(data)
assert (np.sum(kstica.components_ != 0) == 1)
## check whether this recovers >1 eigenpair without error
#kstica = KSparseTICA(n_components=2)
#_ = kstica.fit_transform(data)
## check whether this recovers all eigenpairs without error
#kstica = KSparseTICA()
#_ = kstica.fit_transform(data)
# check whether we recover the same solution as standard tICA when k = n_features
n_components = 10
kstica = KSparseTICA(n_components=n_components, k=n_features)
tica = tICA(n_components=n_components)
_ = kstica.fit_transform(data)
_ = tica.fit_transform(data)
np.testing.assert_array_almost_equal(kstica.eigenvalues_,
tica.eigenvalues_)
def test_MetEnkephalin():
np.random.seed(0)
data = build_dataset()
n_features = data[0].shape[1]
# check whether this recovers a single 1-sparse eigenpair without error
kstica = KSparseTICA(n_components=1, k = 1)
_ = kstica.fit_transform(data)
assert (np.sum(kstica.components_ != 0) == 1)
## check whether this recovers >1 eigenpair without error
#kstica = KSparseTICA(n_components=2)
#_ = kstica.fit_transform(data)
## check whether this recovers all eigenpairs without error
#kstica = KSparseTICA()
#_ = kstica.fit_transform(data)
# check whether we recover the same solution as standard tICA when k = n_features
n_components = 10
kstica = KSparseTICA(n_components=n_components, k=n_features)
tica = tICA(n_components=n_components)
_ = kstica.fit_transform(data)
_ = tica.fit_transform(data)
np.testing.assert_array_almost_equal(kstica.eigenvalues_, tica.eigenvalues_)
def __init__(self, args):
from msmbuilder.decomposition import tICA
if args.lag_time <= 0:
self.error('offset must be greater than or equal to zero')
self.args = args
self.model = tICA(n_components=2, lag_time=self.args.lag_time)
self.labels = [b'tIC1', b'tIC2']
def fit_protein_tica(yaml_file,sparse=False):
mdl_dir = yaml_file["mdl_dir"]
mdl_params = yaml_file["mdl_params"]
current_mdl_params={}
for i in mdl_params.keys():
if i.startswith("tica__"):
current_mdl_params[i.split("tica__")[1]] = mdl_params[i]
if sparse==True:
protein_tica_mdl = SparseTICA(**current_mdl_params)
else:
protein_tica_mdl = tICA(**current_mdl_params)
for protein in yaml_file["protein_list"]:
print("Fitting to protein %s" % protein)
with enter_protein_data_dir(yaml_file, protein):
featurized_traj = sorted(glob.glob("./%s/*.jl" %
yaml_file["feature_dir"]), key=keynat)
for f in featurized_traj:
featurized_path = verboseload(f)
try:
protein_tica_mdl.partial_fit(featurized_path)
except:
pass
print("Done partial fitting to protein %s" % protein)
# dumping the tica_mdl
tica_mdl_path = os.path.join(mdl_dir, "tica_mdl.pkl")
verbosedump(protein_tica_mdl, tica_mdl_path)
return
def ktica_test(features_dir,
tica_dir,
landmark_indices=None,
nystroem_components=1000,
tica_components=10,
lag_time=5,
nystroem_data_filename="",
fit_model_filename="",
projected_data_filename=""):
nys = Nystroem(n_components=nystroem_components)
tica_model = tICA(n_components=tica_components, lag_time=lag_time)
feature_files = get_trajectory_files(features_dir, ext=".h5")[0:3]
#if os.path.exists(nystroem_data_filename):
# nyx = verboseload(nystroem_data_filename)
#else:
features = load_file_list(feature_files)
nyx = nys.fit_transform(features)
verbosedump(nyx, nystroem_data_filename)
print((np.shape(nyx)))
print((dir(nyx)))
fit_model = tica_model.fit(nyx)
verbosedump(fit_model, fit_model_filename)
transformed_data = fit_model.transform(nyx)
verbosedump(transformed_data, projected_data_filename)
return
def make_tica_opt(trajectories_t, timeskip_t):
#
frameskip = 0
shortest_length = len(trajectories_t[0])
for i in range(len(trajectories_t)):
#
if shortest_length > len(trajectories_t[i]):
#
shortest_length = len(trajectories_t[i])
#
#
frameskip = int(shortest_length/2)
print("Frameskip {:f} ns ({:d} frames) :".format(float(frameskip)*timeskip_t/1000.0, frameskip))
tica_tot_t = tICA(n_components = len(trajectories_t[0][0]), lag_time = frameskip)
tica_tot_t.fit(trajectories_t)
usable_comps_t = get_smallest_tscale(tica_tot_t)
equil_t, equil_dists_t = in_equil(tica_tot_t, usable_comps_t)
n_comp_t = find_components(tica_tot_t, usable_comps_t)
return tica_tot_t, equil_t, equil_dists_t, n_comp_t, usable_comps_t, frameskip
def test_plot_decomp_grid(self):
from msmbuilder.decomposition import tICA
tica = tICA(n_components=2).fit([data])
ax = plot_decomp_grid(tica, xlim=(0., 1.), ylim=(0., 1.))
assert isinstance(ax, SubplotBase)
def stepwise_analysis(counts_fns, out_fn_prefix, lag_time):
# Load data from tables
seqs_3d_unorm = []
shell_w = -1
for counts_fn in counts_fns:
h = tables.open_file(counts_fn)
seq = h.root.shell_counts[:]
shell_w, = h.root.shell_width[:]
seqs_3d_unorm.append(seq)
h.close()
pickle_save(seqs_3d_unorm, "{}.3d.unnorm.pickl".format(out_fn_prefix))
# Normalize
seqs_3d_norm = [normalize(fp3d, shell_w) for fp3d in seqs_3d_unorm]
del seqs_3d_unorm
pickle_save(seqs_3d_norm, '{}.3d.norm.pickl'.format(out_fn_prefix))
# Flatten
seqs_2d_uprune = [reshape(fp3d) for fp3d in seqs_3d_norm]
del seqs_3d_norm
pickle_save(seqs_2d_uprune, '{}.2d.uprune.pickl'.format(out_fn_prefix))
# Prune low variance
seqs_2d_prune, deleted = prune_all(seqs_2d_uprune)
del seqs_2d_uprune
pickle_save(seqs_2d_prune, '{}.2d.prune.pickl'.format(out_fn_prefix))
pickle_save(deleted, '{}.deleted.pickl'.format(out_fn_prefix))
# Fit tICA
tica = tICA(n_components=10, lag_time=lag_time, weighted_transform=True)
ticax = tica.fit_transform(seqs_2d_prune)
del seqs_2d_prune
pickle_save(tica, '{}.tica.pickl'.format(out_fn_prefix))
pickle_save(ticax, '{}.ticax.pickl'.format(out_fn_prefix))
def __init__(self, args):
from msmbuilder.decomposition import tICA
if args.lag_time <= 0:
self.error('offset must be greater than or equal to zero')
self.args = args
self.model = tICA(n_components=2, lag_time=self.args.lag_time)
self.labels = [b'tIC1', b'tIC2']
def stepwise_analysis(counts_fns, out_fn_prefix, lag_time):
# Load data from tables
seqs_3d_unorm = []
shell_w = -1
for counts_fn in counts_fns:
h = tables.open_file(counts_fn)
seq = h.root.shell_counts[:]
shell_w, = h.root.shell_width[:]
seqs_3d_unorm.append(seq)
h.close()
pickle_save(seqs_3d_unorm, "{}.3d.unnorm.pickl".format(out_fn_prefix))
# Normalize
seqs_3d_norm = [normalize(fp3d, shell_w) for fp3d in seqs_3d_unorm]
del seqs_3d_unorm
pickle_save(seqs_3d_norm, '{}.3d.norm.pickl'.format(out_fn_prefix))
# Flatten
seqs_2d_uprune = [reshape(fp3d) for fp3d in seqs_3d_norm]
del seqs_3d_norm
pickle_save(seqs_2d_uprune, '{}.2d.uprune.pickl'.format(out_fn_prefix))
# Prune low variance
seqs_2d_prune, deleted = prune_all(seqs_2d_uprune)
del seqs_2d_uprune
pickle_save(seqs_2d_prune, '{}.2d.prune.pickl'.format(out_fn_prefix))
pickle_save(deleted, '{}.deleted.pickl'.format(out_fn_prefix))
# Fit tICA
tica = tICA(n_components=10, lag_time=lag_time, weighted_transform=True)
ticax = tica.fit_transform(seqs_2d_prune)
del seqs_2d_prune
pickle_save(tica, '{}.tica.pickl'.format(out_fn_prefix))
pickle_save(ticax, '{}.ticax.pickl'.format(out_fn_prefix))
def make_tica_opt(trajectories_t, timeskip_t):
#
frameskip = 0
shortest_length = len(trajectories_t[0])
for i in range(len(trajectories_t)):
#
if shortest_length > len(trajectories_t[i]):
#
shortest_length = len(trajectories_t[i])
#
#
frameskip = int(shortest_length / 2)
print("Frameskip {:f} ns ({:d} frames) :".format(
float(frameskip) * timeskip_t / 1000.0, frameskip))
tica_tot_t = tICA(n_components=len(trajectories_t[0][0]),
lag_time=frameskip)
tica_tot_t.fit(trajectories_t)
usable_comps_t = get_smallest_tscale(tica_tot_t)
equil_t, equil_dists_t = in_equil(tica_tot_t, usable_comps_t)
n_comp_t = find_components(tica_tot_t, usable_comps_t)
return tica_tot_t, equil_t, equil_dists_t, n_comp_t, usable_comps_t, frameskip
def decompose_features(features, decomposer, n_components=None, lag_time=1):
'''
Decomposing features is a way to reduce the dimension of the features.
Each of the components is a eigenvector of the feature space, dimension: (n_features,)
The old features are transformed to the new feature space.
Consider one sample, which is vectorized to (n_features,).T,
apply the transform matrix, which is in the shape (n_components, n_features),
we will get its projection onto the new space (n_components,).
--------------------------------------------------------------------------------------------------------------------------------------
Input
features : array-like, length n_trajs, each of shape (n_samples, n_features)
Output
features_new : array-like, length n_trajs, each of shape (n_samples, n_components) ((n_samples, n_samples) if n_components = None)
dcmp.components_ : shape (n_components, n_features), ((n_samples, n_features) if n_components = None)
PCA : Principal axes in feature space, representing the directions of maximum variance in the data.
tICA : Components with maximum autocorrelation.
'''
if decomposer == 'PCA':
from msmbuilder.decomposition import PCA
dcmp = PCA(n_components=n_components)
elif decomposer == 'tICA':
from msmbuilder.decomposition import tICA
dcmp = tICA(n_components=n_components, lag_time=lag_time)
features_new = dcmp.fit_transform(features)
return features_new, dcmp.components_
def ktica(features, landmarks, projected_data_filename, nystroem_data_filename, fit_model_filename, sparse = False, shrinkage = 0.05, wolf = True, rho = 0.01):
if not sparse:
if shrinkage is None:
tica_model = tICA(n_components = n_components, lag_time = lag_time)
else:
if wolf:
tica_model = tICA(n_components = n_components, lag_time = lag_time, shrinkage = shrinkage)
else:
tica_model = tICA(n_components = n_components, lag_time = lag_time, gamma = shrinkage)
else:
if shrinkage is None:
tica_model = SparseTICA(n_components = n_components, lag_time = lag_time, rho = rho)
else:
tica_model = SparseTICA(n_components = n_components, lag_time = lag_time, rho = rho, shrinkage = shrinkage)
if not os.path.exists(nystroem_data_filename):
nys = Nystroem(n_components = np.shape(landmarks)[0], basis = landmarks)#np.shape(landmarks)[0])# basis=landmarks)
nyx = nys.fit_transform(features)
print("Computed Nystroem.")
del features
del landmarks
try:
save_dataset(nyx, nystroem_data_filename)
except:
os.system("rm -rf %s" %nystroem_data_filename)
save_dataset(nyx, nystroem_data_filename)
else:
nyx = load_dataset(nystroem_data_filename)
print("Loaded Nystroem")
if not os.path.exists(projected_data_filename):
fit_model = tica_model.fit(nyx)
verbosedump(fit_model, fit_model_filename)
transformed_data = fit_model.transform(nyx)
del(nyx)
try:
save_dataset(transformed_data, projected_data_filename)
except:
os.system("rm -rf %s" %projected_data_filename)
save_dataset(transformed_data, projected_data_filename)
else:
print("Already performed landmark kernel tICA.")
def test_score_1():
X = np.random.randn(100, 5)
for n in range(1, 5):
tica = tICA(n_components=n, gamma=0)
tica.fit([X])
assert_approx_equal(tica.score([X]), tica.eigenvalues_.sum())
X2 = np.random.randn(100, 5)
assert tica.score([X2]) < tica.score([X])
assert_approx_equal(tica.score([X]), tica.score_)
def test_1():
data = build_dataset()
tica = tICA(n_components=1).fit(data)
tic0 = tica.components_[0]
print('tICA\n', tic0)
stica = SparseTICA(n_components=1, verbose=True).fit(data)
stic0 = stica.components_[0]
print('Sparse tICA\n', stic0)
assert np.allclose(stic0, [1, 0, 0, 0, 0, 0, 0, 0, 0, 0])
def test_doublewell():
data = build_dataset()
tica = tICA(n_components=1).fit(data)
tic0 = tica.components_[0]
stica = SparseTICA(n_components=1, verbose=False).fit(data)
stic0 = stica.components_[0]
np.testing.assert_array_almost_equal(stic0[1:], np.zeros(9))
np.testing.assert_almost_equal(stic0[0], 0.58, decimal=1)
def test_singular_1():
tica = tICA(n_components=1)
# make some data that has one column repeated twice
X = np.random.randn(100, 2)
X = np.hstack((X, X[:, 0, np.newaxis]))
tica.fit([X])
assert tica.components_.dtype == np.float64
assert tica.eigenvalues_.dtype == np.float64
def test_singular_2():
tica = tICA(n_components=1)
# make some data that has one column of all zeros
X = np.random.randn(100, 2)
X = np.hstack((X, np.zeros((100, 1))))
tica.fit([X])
assert tica.components_.dtype == np.float64
assert tica.eigenvalues_.dtype == np.float64
def test_singular_2():
tica = tICA(n_components=1)
# make some data that has one column of all zeros
X = np.random.randn(100, 2)
X = np.hstack((X, np.zeros((100, 1))))
tica.fit([X])
assert tica.components_.dtype == np.float64
assert tica.eigenvalues_.dtype == np.float64
def test_singular_1():
tica = tICA(n_components=1)
# make some data that has one column repeated twice
X = np.random.randn(100, 2)
X = np.hstack((X, X[:,0, np.newaxis]))
tica.fit([X])
assert tica.components_.dtype == np.float64
assert tica.eigenvalues_.dtype == np.float64
def test_subsampler_tica():
n_traj, n_samples, n_features = 1, 500, 4
lag_time = 2
X_all_0 = [
random.normal(size=(n_samples, n_features)) for i in range(n_traj)
]
tica_0 = tICA(lag_time=lag_time)
tica_0.fit(X_all_0)
subsampler = Subsampler(lag_time=lag_time)
tica_1 = tICA()
pipeline = sklearn.pipeline.Pipeline([("subsampler", subsampler),
('tica', tica_1)])
pipeline.fit(X_all_0)
eq(tica_0.n_features, tica_1.n_features) # Obviously true
eq(tica_0.n_observations_, tica_1.n_observations_)
eq(
tica_0.eigenvalues_, tica_1.eigenvalues_
) # The eigenvalues should be the same. NOT the timescales, as tica_1 has timescales calculated in a different time unit
def test_sample_dimension():
np.random.seed(42)
X = np.random.randn(500, 5)
data = [X, X, X]
tica = tICA(n_components=2, lag_time=1).fit(data)
tica_trajs = {k: tica.partial_transform(v) for k, v in enumerate(data)}
res = sample_dimension(tica_trajs, 0, 10, scheme="linear")
res2 = sample_dimension(tica_trajs, 1, 10, scheme="linear")
assert len(res) == len(res2) == 10
def test_score_1():
X = np.random.randn(100, 5)
for n in range(1, 5):
tica = tICA(n_components=n, gamma=0)
tica.fit([X])
assert_approx_equal(
tica.score([X]),
tica.eigenvalues_.sum())
X2 = np.random.randn(100, 5)
assert tica.score([X2]) < tica.score([X])
assert_approx_equal(tica.score([X]), tica.score_)
def get_pipeline(parameters):
"""
Wrapper so that new instance of a pipeline can be instantiated for every fold.
:return: sklean.pipeline.Pipeline object
"""
pipe = Pipeline([('variance_cut', VarianceThreshold()),
('tica', tICA(kinetic_mapping=True)),
('cluster', MiniBatchKMeans()),
('msm', MarkovStateModel(use_gap='timescales', lag_time=50, verbose=True))])
pipe.set_params(**parameters)
return pipe
def tica_wrapper(proj_folder, feature_dict, lag_time=10):
#100ps*100==10ns and 10 features
if os.path.exists(proj_folder + "/tica_features.pkl"):
return verboseload(proj_folder + "/tica_features.pkl")
tica_mdl = tICA(lag_time=lag_time, n_components=10)
tica_mdl.fit([feature_dict[i] for i in feature_dict.keys()])
tica_features = {}
for i in feature_dict.keys():
tica_features[i] = tica_mdl.transform([feature_dict[i]])[0]
verbosedump(tica_features, proj_folder + "/tica_features.pkl")
return tica_features
def tica_wrapper(proj_folder,feature_dict,lag_time=10):
#100ps*100==10ns and 10 features
if os.path.exists(proj_folder+"/tica_features.pkl"):
return verboseload(proj_folder+"/tica_features.pkl")
tica_mdl = tICA(lag_time=lag_time,n_components=10)
tica_mdl.fit([feature_dict[i] for i in feature_dict.keys()])
tica_features={}
for i in feature_dict.keys():
tica_features[i] = tica_mdl.transform([feature_dict[i]])[0]
verbosedump(tica_features,proj_folder+"/tica_features.pkl")
return tica_features
def decompose_features(features, decomposer, n_components=None, lag_time=1):
'''
Input
features : list of arrays, length n_trajs, each of shape (n_samples, n_features)
Output
features_new : list of arrays, length n_trajs, each of shape (n_samples, n_features_new)
'''
if decomposer == 'PCA':
from msmbuilder.decomposition import PCA
dcmp = PCA(n_components=n_components)
elif decomposer == 'tICA':
from msmbuilder.decomposition import tICA
dcmp = tICA(n_components=n_components, lag_time=lag_time)
return dcmp.fit_transform(features)
def build_model(self, user_defined_model):
"""
Load or build a model (Pipeline from scikit-learn) to do all the transforming and fitting
:param user_defined_model: Either a string (to load from disk) or a Pipeline object to use as model
:return model: Return the model back
"""
if user_defined_model is None:
if os.path.exists(self.model_pkl_fname):
logger.info('Loading model pkl file {}'.format(
self.model_pkl_fname))
model = load_generic(self.model_pkl_fname)
else:
logger.info('Building default model based on dihedrals')
# build a lag time of 1 ns for tICA and msm
# if the stride is too big and we can't do that
# use 1 frame and report how much that is in ns
if self.app.meta is not None:
lag_time = max(1, int(1 / self.timestep))
logger.info(
'Using a lag time of {} ns for the tICA and MSM'.
format(lag_time * self.timestep))
else:
self.timestep = None
lag_time = 1
logger.warning(
'Cannot determine timestep. Defaulting to 1 frame.'.
format(lag_time))
model = Pipeline([('feat', DihedralFeaturizer()),
('scaler', RobustScaler()),
('tICA',
tICA(lag_time=lag_time,
commute_mapping=True,
n_components=10)),
('clusterer',
MiniBatchKMeans(n_clusters=200)),
('msm',
MarkovStateModel(lag_time=lag_time,
ergodic_cutoff='off',
reversible_type=None))])
else:
if not isinstance(user_defined_model, Pipeline):
raise ValueError(
'model is not an sklearn.pipeline.Pipeline object')
else:
logger.info('Using user defined model')
model = user_defined_model
return model
def generate_tics(self, featurized):
"""
Now tracks tica object and partially fits on it
to speed up this step a lot by only adding new data rather than re-fitting
each time.
reduced dataset
Returns: tica'd dataset
"""
if os.path.isfile(
os.path.join(self.dir, "tICA_%d.h5" % self.generation)):
ticr = utils.load_tica_h5(
os.path.join(self.dir, "tICA_%d.h5" % self.generation))
elif os.path.isfile(os.path.join(self.dir, "tICA.pkl")): # legacy
ticr = utils.load(os.path.join(self.dir, "tICA.pkl"))
else:
ticr = tICA(n_components=self.config.getint("model", "num_tics"),
lag_time=self.config.getint("model", "tica_lag"))
for newfeat in featurized:
ticr.partial_fit(newfeat)
utils.save_tica_h5(
ticr, os.path.join(self.dir, "tICA_%d.h5" % self.generation))
# Now apply tica to the whole feature set.
# We need to do this to all featurized data again since the tics
# have changed since we just updated them with new data
# Do one at a time to save memory.
ticad = []
for gen in range(1, self.generation):
if os.path.isfile("%s.h5" % self.featurized % gen):
feated = utils.load_features_h5("%s.h5" % self.featurized %
gen)
else:
feated = utils.load("%s.pkl" % self.featurized % gen)
ticad.extend(ticr.transform(feated))
# Add the features we have in memory now
ticad.extend(ticr.transform(featurized))
utils.save_features_h5(ticad, "ticad_%d.h5" % self.generation)
return ticad
def setUp(self):
numpy.random.seed(12)
self.top = 'data_app/runs/structure.prmtop'
self.traj_1 = 'data_app/runs/run-000.nc'
self.traj_2 = 'data_app/runs/run-001.nc'
self.feat = DihedralFeaturizer()
self.traj_dict = {
0: load(self.traj_1, top=self.top),
1: load(self.traj_2, top=self.top)
}
self.scaler = RobustScaler()
self.tica = tICA(n_components=2)
self.ftrajs = {
0: numpy.random.rand(100, 50),
1: numpy.random.rand(100, 50),
}
def featurizeData(xyz, tica_dim):
featurizer = DihedralFeaturizer(types=['phi', 'psi'])
if os.path.exists('diheds'):
os.system('rm -rf diheds')
diheds = xyz.fit_transform_with(featurizer, 'diheds/', fmt='dir-npy')
scaler = RobustScaler()
if os.path.exists('scaled_diheds'):
os.system('rm -rf scaled_diheds')
scaled_diheds = diheds.fit_transform_with(scaler, 'scaled_diheds/', fmt='dir-npy')
tica_model = tICA(lag_time=1, n_components=tica_dim)
tica_model = scaled_diheds.fit_with(tica_model)
if os.path.exists('ticas'):
os.system('rm -rf ticas')
tica_trajs = scaled_diheds.transform_with(tica_model, 'ticas/', fmt='dir-npy')
return tica_trajs
def fit_predict_tica_embeddings(traj_folder, reference_tica_information,
outputdir, names, n_components, tica_lagtime):
traj_list_array, pairwise_distance = readtrajs_from_folder(traj_folder)
#calculate the tica means for the current system
test_tica = tICA(lag_time=tica_lagtime, n_components=n_components)
test_tica.fit(pairwise_distance)
numpy.savetxt('%s/%s_pairwise_means' % (outputdir, names),
test_tica.means_)
for line in range(len(traj_list_array)):
temp = numpy.load("%s/%s.npy" % (traj_folder, traj_list_array[line]))
#we begin to project
results_to_store = numpy.dot(
(temp - test_tica.means_.T),
reference_tica_information.eigenvectors_[:, :])
numpy.savetxt("%s/%s_ticproj.txt" % (outputdir, traj_list_array[line]),
results_to_store[:, 0:n_components])
def fit_and_transform(directory, stride=5):
projected_data_filename = "/scratch/users/enf/b2ar_analysis/phi_psi_chi_stride%d_projected.h5" % stride
fit_model_filename = "/scratch/users/enf/b2ar_analysis/phi_psi_chi2_stride%s_tica_coords.h5" % stride
#active_pdb_file = "/scratch/users/enf/b2ar_analysis/3P0G_pymol_prepped.pdb"
active_pdb_file = "/scratch/users/enf/b2ar_analysis/system_B.pdb"
tica_model = tICA(n_components=4)
if not os.path.exists(projected_data_filename):
print("loading feature files")
feature_files = get_trajectory_files(directory)
pool = mp.Pool(mp.cpu_count())
features = pool.map(load_features, feature_files)
pool.terminate()
if not os.path.exists(fit_model_filename):
print("fitting data to tICA model")
fit_model = tica_model.fit(features)
verbosedump(fit_model, fit_model_filename)
transformed_data = fit_model.transform(features)
verbosedump(transformed_data, projected_data_filename)
else:
print("loading tICA model")
fit_model = verboseload(fit_model_filename)
transformed_data = fit_model.transform(features)
verbosedump(transformed_data, projected_data_filename)
else:
fit_model = verboseload(fit_model_filename)
transformed_data = verboseload(projected_data_filename)
active_pdb = md.load(active_pdb_file)
top = active_pdb.topology
atom_indices = [
a.index for a in top.atoms
if a.residue.is_protein and a.residue.resSeq != 341
and a.residue.name[0:2] != "HI" and a.residue.resSeq != 79
and a.residue.resSeq != 296 and a.residue.resSeq != 269 and a.residue.
resSeq != 178 and a.residue.resSeq != 93 and a.residue.name != "NMA"
and a.residue.name != "NME" and a.residue.name != "ACE"
]
active_pdb = md.load(active_pdb_file, atom_indices=atom_indices)
featurizer = DihedralFeaturizer(types=['phi', 'psi', 'chi2'])
active_pdb_features = featurizer.transform(active_pdb)
active_pdb_projected = fit_model.transform(active_pdb_features)
print((active_pdb_projected[0:4]))
def test_multiple_components():
X = np.random.randn(100, 5)
tica = tICA(n_components=1, gamma=0)
tica.fit([X])
Y1 = tica.transform([X])[0]
tica.n_components = 4
Y4 = tica.transform([X])[0]
tica.n_components = 3
Y3 = tica.transform([X])[0]
assert Y1.shape == (100, 1)
assert Y4.shape == (100, 4)
assert Y3.shape == (100, 3)
eq(Y1.flatten(), Y3[:, 0])
eq(Y3, Y4[:, :3])
def test_multiple_components():
X = np.random.randn(100, 5)
tica = tICA(n_components=1, gamma=0)
tica.fit([X])
Y1 = tica.transform([X])[0]
tica.n_components = 4
Y4 = tica.transform([X])[0]
tica.n_components = 3
Y3 = tica.transform([X])[0]
assert Y1.shape == (100, 1)
assert Y4.shape == (100, 4)
assert Y3.shape == (100, 3)
eq(Y1.flatten(), Y3[:, 0])
eq(Y3, Y4[:, :3])
def ktica_test(features_dir, tica_dir, landmark_indices = None, nystroem_components=1000, tica_components=10, lag_time=5, nystroem_data_filename = "", fit_model_filename = "", projected_data_filename = ""): nys = Nystroem(n_components=nystroem_components) tica_model = tICA(n_components = tica_components, lag_time = lag_time) feature_files = get_trajectory_files(features_dir, ext = ".h5")[0:3] #if os.path.exists(nystroem_data_filename): # nyx = verboseload(nystroem_data_filename) #else: features = load_file_list(feature_files) nyx = nys.fit_transform(features) verbosedump(nyx, nystroem_data_filename) print(np.shape(nyx)) print(dir(nyx)) fit_model = tica_model.fit(nyx) verbosedump(fit_model, fit_model_filename) transformed_data = fit_model.transform(nyx) verbosedump(transformed_data, projected_data_filename) return
def train_model(args):
features, feature_type = extract_features(args)
print "Fitting %s model" % args.model
if args.model == "PCA":
model = PCA(n_components = args.n_components)
model_type = PCA_MODEL
projected = model.fit_transform(features)
elif args.model == "SVD":
model = TruncatedSVD(n_components = args.n_components)
model_type = SVD_MODEL
projected = model.fit_transform(features)
elif args.model == "ICA":
model = FastICA(n_components = args.n_components)
model_type = ICA_MODEL
projected = model.fit_transform(features)
elif args.model == "tICA":
model = tICA(n_components = args.n_components,
kinetic_mapping=True,
lag_time = args.lag_time)
model_type = TICA_MODEL
projected = model.fit_transform([features])[0]
else:
raise Exception, "Unknown model type '%s'", args.model
print "Writing model"
model = { LAG_TIME_KEY : args.lag_time,
MODEL_TYPE_KEY : model_type,
MODEL_KEY : model,
PROJECTION_KEY : projected,
FEATURE_TYPE_KEY : feature_type }
joblib.dump(model, args.model_file)
def fit_and_transform(directory):
print("fitting data to tICA model")
tica_model = tICA(n_components=4)
features = generateData(get_trajectory_files(directory))
for data in features:
print(np.shape(data[0]))
tica_model.partial_fit(data[0])
print("Fitting: ")
print(data)
transformed_data = []
for data in features:
print("Transforming: ")
print(data)
transformed_data.append(tica_model.partial_transform(data))
verbosedump(transformed_data, "/home/enf/b2ar_analysis/phi_psi_chi_stride10_projected.h5")
trajs = np.concatenate(transformed_data)
plt.hexbin(trajs[:,0], trajs[:,1], bins='log', mincnt=1)
plt.show()
def fit_and_transform(directory):
print("fitting data to tICA model")
tica_model = tICA(n_components=4)
features = generateData(get_trajectory_files(directory))
for data in features:
print((np.shape(data[0])))
tica_model.partial_fit(data[0])
print("Fitting: ")
print(data)
transformed_data = []
for data in features:
print("Transforming: ")
print(data)
transformed_data.append(tica_model.partial_transform(data))
verbosedump(transformed_data, "/scratch/users/enf/b2ar_analysis/phi_psi_chi_stride10_projected.h5")
trajs = np.concatenate(transformed_data)
plt.hexbin(trajs[:,0], trajs[:,1], bins='log', mincnt=1)
plt.show()
def fit_protein_tica(yaml_file,sparse=False,ksparse=None):
mdl_dir = yaml_file["mdl_dir"]
mdl_params = yaml_file["mdl_params"]
current_mdl_params={}
for i in mdl_params.keys():
if i.startswith("tica__"):
current_mdl_params[i.split("tica__")[1]] = mdl_params[i]
if sparse==True:
protein_tica_mdl = SparseTICA(**current_mdl_params)
elif type(ksparse)==int:
current_mdl_params["k"] = ksparse
protein_tica_mdl = KSparseTICA(**current_mdl_params)
else:
protein_tica_mdl = tICA(**current_mdl_params)
for protein in yaml_file["protein_list"]:
print("Fitting to protein %s" % protein)
with enter_protein_data_dir(yaml_file, protein):
if os.path.exists("./normalized_features"):
featurized_traj = sorted(glob.glob("./normalized_features/*.jl"), key=keynat)
else:
print('Warning: features have not been scaled')
featurized_traj = sorted(glob.glob("./%s/*.jl" %
yaml_file["feature_dir"]), key=keynat)
for f in featurized_traj:
featurized_path = verboseload(f)
try:
protein_tica_mdl.partial_fit(featurized_path)
except:
print('Error')
print("Done partial fitting to protein %s" % protein)
# dumping the tica_mdl
tica_mdl_path = os.path.join(mdl_dir, "tica_mdl.pkl")
verbosedump(protein_tica_mdl, tica_mdl_path)
return
def fit_and_transform(directory, stride=5):
projected_data_filename = "/scratch/users/enf/b2ar_analysis/phi_psi_chi_stride%d_projected.h5" %stride
fit_model_filename = "/scratch/users/enf/b2ar_analysis/phi_psi_chi2_stride%s_tica_coords.h5" %stride
#active_pdb_file = "/scratch/users/enf/b2ar_analysis/3P0G_pymol_prepped.pdb"
active_pdb_file = "/scratch/users/enf/b2ar_analysis/system_B.pdb"
tica_model = tICA(n_components=4)
if not os.path.exists(projected_data_filename):
print("loading feature files")
feature_files = get_trajectory_files(directory)
pool = mp.Pool(mp.cpu_count())
features = pool.map(load_features, feature_files)
pool.terminate()
if not os.path.exists(fit_model_filename):
print("fitting data to tICA model")
fit_model = tica_model.fit(features)
verbosedump(fit_model, fit_model_filename)
transformed_data = fit_model.transform(features)
verbosedump(transformed_data, projected_data_filename)
else:
print("loading tICA model")
fit_model = verboseload(fit_model_filename)
transformed_data = fit_model.transform(features)
verbosedump(transformed_data, projected_data_filename)
else:
fit_model = verboseload(fit_model_filename)
transformed_data = verboseload(projected_data_filename)
active_pdb = md.load(active_pdb_file)
top = active_pdb.topology
atom_indices = [a.index for a in top.atoms if a.residue.is_protein and a.residue.resSeq != 341 and a.residue.name[0:2] != "HI" and a.residue.resSeq != 79 and a.residue.resSeq != 296 and a.residue.resSeq != 269 and a.residue.resSeq != 178 and a.residue.resSeq != 93 and a.residue.name != "NMA" and a.residue.name != "NME" and a.residue.name != "ACE"]
active_pdb = md.load(active_pdb_file, atom_indices=atom_indices)
featurizer = DihedralFeaturizer(types=['phi', 'psi', 'chi2'])
active_pdb_features = featurizer.transform(active_pdb)
active_pdb_projected = fit_model.transform(active_pdb_features)
print(active_pdb_projected[0:4])
def fit_and_transform(features_directory,
model_dir,
stride=5,
lag_time=10,
n_components=5):
if not os.path.exists(model_dir):
os.makedirs(model_dir)
projected_data_filename = "%s/phi_psi_chi2_allprot_projected.h5" % model_dir
fit_model_filename = "%s/phi_psi_chi2_allprot_tica_coords.h5" % model_dir
#active_pdb_file = "/scratch/users/enf/b2ar_analysis/renamed_topologies/A-00.pdb"
tica_model = tICA(n_components=n_components, lag_time=lag_time)
if not os.path.exists(projected_data_filename):
print("loading feature files")
feature_files = get_trajectory_files(features_directory, ext=".h5")
pool = mp.Pool(mp.cpu_count())
features = pool.map(load_features, feature_files)
pool.terminate()
if not os.path.exists(fit_model_filename):
print("fitting data to tICA model")
fit_model = tica_model.fit(features)
verbosedump(fit_model, fit_model_filename)
transformed_data = fit_model.transform(features)
verbosedump(transformed_data, projected_data_filename)
else:
print("loading tICA model")
fit_model = verboseload(fit_model_filename)
print("transforming")
transformed_data = fit_model.transform(features)
verbosedump(transformed_data, projected_data_filename)
else:
fit_model = verboseload(fit_model_filename)
transformed_data = verboseload(projected_data_filename)
print(fit_model.summarize())
import numpy as np import msmexplorer as msme rs = np.random.RandomState(42) # Load Fs Peptide Data trajs = FsPeptide().get().trajectories # Extract Backbone Dihedrals featurizer = DihedralFeaturizer(types=['chi1']) diheds = featurizer.fit_transform(trajs) # Perform Dimensionality Reduction tica_model = tICA(lag_time=2, n_components=2) tica_trajs = tica_model.fit_transform(diheds) # Perform Clustering clusterer = MiniBatchKMeans(n_clusters=12, random_state=rs) clustered_trajs = clusterer.fit_transform(tica_trajs) # Construct MSM msm = MarkovStateModel(lag_time=2) assignments = msm.fit_transform(clustered_trajs) # Plot Stacked Distributions a = np.concatenate(assignments, axis=0) d = np.concatenate(diheds, axis=0) # Plot Stacked Distributions of the sine of each Chi1 angle
def fit_and_transform(features_directory, model_dir, stride=5, lag_time=10, n_components = 5, wolf = True, shrinkage = None, rho = 0.05, parallel=True, sparse = True, traj_ext = ".h5"):
if not os.path.exists(model_dir):
os.makedirs(model_dir)
projected_data_filename = "%s/phi_psi_chi2_allprot_projected.h5" %model_dir
fit_model_filename = "%s/phi_psi_chi2_allprot_tica_coords.h5" %model_dir
#active_pdb_file = "/scratch/users/enf/b2ar_analysis/renamed_topologies/A-00.pdb"
if not sparse:
if shrinkage is None:
tica_model = tICA(n_components = n_components, lag_time = lag_time)
else:
tica_model = tICA(n_components = n_components, lag_time = lag_time, shrinkage = shrinkage)
else:
if shrinkage is None:
tica_model = SparseTICA(n_components = n_components, lag_time = lag_time, rho = rho)
else:
tica_model = SparseTICA(n_components = n_components, lag_time = lag_time, rho = rho, shrinkage = shrinkage)
if not os.path.exists(projected_data_filename):
print("loading feature files")
feature_files = get_trajectory_files(features_directory, ext = traj_ext)
if len(feature_files) == 0: feature_files = get_trajectory_files(features_directory, ext = ".dataset")
if not parallel:
features = []
for feature_file in feature_files:
#if "A-00" not in feature_file and "A-01" not in feature_file: continue
#print("Loading feature files one at a time")
print "loading %s" %feature_file
#if sparse:
# features.append(load_features(feature_file)[0:1000,0:10])
#else:
features.append(load_features(feature_file))
else:
pool = mp.Pool(mp.cpu_count())
features = pool.map(load_features, feature_files)
pool.terminate()
transpose = False
for i in range(0, len(features)):
if np.shape(features[0])[1] != np.shape(features[i])[1]:
transpose = True
break
if transpose:
for i in range(0, len(features)):
features[i] = np.transpose(features[i])
print np.shape(features[0])
#print np.shape(features[1])
print(features[0][0][0:10])
#print(features[1][0][0:10])
print(np.shape(features))
print("fitting data to tICA model")
fit_model = tica_model.fit(features)
print(fit_model.summarize())
#print(dir(fit_model))
#save_dataset(fit_model, fit_model_filename)
transformed_data = fit_model.transform(features)
print("transformed data with tICA model")
verbosedump(fit_model, fit_model_filename)
print("saved tICA model")
verbosedump(transformed_data, projected_data_filename)
print("saved data projected onto tICA coords")
else:
print("already computed tICA model")
# Load trajectories
################################################################################
print ('loading trajectories...')
filenames = glob(os.path.join(source_directory, '*0.h5'))
trajectories = [md.load(filename) for filename in filenames]
print "We are analyzing %s trajectories." % len(trajectories)
################################################################################
# initialize dihedral and tICA features
################################################################################
print('initializing dihedral and tICA features...')
dihedrals = featurizer.DihedralFeaturizer(types=["chi1"]).transform(trajectories)
print "We are using %s chi1 dihedral features." % len(dihedrals[0])
tica = decomposition.tICA(n_components = 4,lag_time= 1600)
X = tica.fit_transform(dihedrals)
################################################################################
# Make eigenvalues plot
################################################################################
plt.clf()
eigenvalues = (tica.eigenvalues_)**2
sum_eigenvalues = np.sum(eigenvalues[0:2])
print "This is the sum of the first two eigenvalues: %s." % sum_eigenvalues
plt.plot(eigenvalues)
plt.xlim(0,4)
def calculate_tica_components():
print("Calculating tICA components...")
in_files = glob.glob("out*npy")
loaded_files = [ np.load(filename) for filename in in_files ]
tica = tICA(lag_time=tica_lagtime,
n_components=int(tica_components)).fit_transform(loaded_files)
np.save('lag_%d_comp_%d.npy' %(tica_lagtime, tica_components), tica)
tica_data = 'data_lag_%d_comp_%d' %(tica_lagtime, tica_components)
joblib.dump(tica, tica_data)
data = np.load('lag_%d_comp_%d.npy' %(tica_lagtime, tica_components))
for i in range(len(glob.glob('out*npy'))): # extract the four tICA components
for j in range(len(data[i])):
tica_1.append(data[i][j][0])
tica_2.append(data[i][j][1])
tica_3.append(data[i][j][2])
tica_4.append(data[i][j][3])
# Clustering via KCenters
if cluster_method == 'kcenters':
print("Clustering via KCenters...")
clusters = KCenters(n_clusters)
elif cluster_method == 'kmeans':
print("Clustering via KMeans...")
clusters = KMeans(n_clusters)
else:
sys.exit("Invalid cluster_method. Use kmeans or kcenters.")
sequences = clusters.fit_transform(tica)
np.save('lag_%d_clusters_%d_sequences.npy' %(tica_lagtime, n_clusters), sequences)
np.save('lag_%d_clusters_%d_center.npy' %(tica_lagtime, n_clusters),
clusters.cluster_centers_)
cluster_data = 'lag_%d_clusters_%d.pkl' %(tica_lagtime, n_clusters)
joblib.dump(sequences, cluster_data)
# Determining cluster populations
print("Determining cluster populations...")
counts = np.array([len(np.where(np.concatenate(sequences)==i)[0]) for i in range(n_clusters)]) # how many frames are in each cluster
normalized_counts = counts/float(counts.sum())
percentages = [ i*100 for i in normalized_counts ]
# Plotting the tICA components
print("Plotting tICA components with cluster centers...")
plt.figure(0) # plotting tica_1, tica_2
plt.hexbin(tica_1, tica_2, bins='log') #, cmap=cmaps.viridis
x_centers = [clusters.cluster_centers_[i][0] for i in range(len(clusters.cluster_centers_))]
y_centers = [clusters.cluster_centers_[i][1] for i in range(len(clusters.cluster_centers_))]
plt.plot(x_centers, y_centers, 'wo')
for label, x, y in zip(["%.4f"%i for i in percentages], x_centers, y_centers): # adds percentage contribution for each cluster
plt.annotate(
label,
xy = (x, y), xytext = (-20, 20),
textcoords = 'offset points', ha = 'right', va = 'bottom',
bbox = dict(boxstyle = 'round,pad=0.5', fc = 'yellow', alpha = 0.5),
arrowprops = dict(arrowstyle = '->', connectionstyle = 'arc3,rad=0'))
plt.savefig('tica_1_2.png')
plt.figure(1) # plotting tica_1, tica_3
plt.hexbin(tica_1, tica_3, bins='log')
x_centers = [clusters.cluster_centers_[i][0] for i in range(len(clusters.cluster_centers_))]
y_centers = [clusters.cluster_centers_[i][2] for i in range(len(clusters.cluster_centers_))]
plt.plot(x_centers, y_centers, 'wo')
for label, x, y in zip([ "%.4f"%i for i in percentages], x_centers, y_centers):
plt.annotate(
label,
xy = (x, y), xytext = (-20, 20),
textcoords = 'offset points', ha = 'right', va = 'bottom',
bbox = dict(boxstyle = 'round,pad=0.5', fc = 'yellow', alpha = 0.5),
arrowprops = dict(arrowstyle = '->', connectionstyle = 'arc3,rad=0'))
plt.savefig('tica_1_3.png')
plt.figure(2) # plotting tica_2, tica_3
plt.hexbin(tica_2, tica_3, bins='log')
x_centers = [clusters.cluster_centers_[j][1] for j in range(len(clusters.cluster_centers_))]
y_centers = [clusters.cluster_centers_[j][2] for j in range(len(clusters.cluster_centers_))]
plt.plot(x_centers, y_centers, 'wo')
for label, x, y in zip(["%.4f"%i for i in percentages], x_centers, y_centers):
plt.annotate(
label,
xy = (x, y), xytext = (-20, 20),
textcoords = 'offset points', ha = 'right', va = 'bottom',
bbox = dict(boxstyle = 'round,pad=0.5', fc = 'yellow', alpha = 0.5),
arrowprops = dict(arrowstyle = '->', connectionstyle = 'arc3,rad=0'))
plt.savefig('tica_2_3.png')
# Determining cluster entropy ( this yields errors for me )
# print("Determining cluster entropy")
# cluster_entropy = (-1.0*normalized_counts*np.log(normalized_counts)).sum()
# np.savetxt('cluster_entropy.dat', cluster_entropy)
# Determining the cluster populations and writing out PDBs for cluster centers
print("Determining cluster populations...")
counts = np.array([len(np.where(np.concatenate(sequences)==i)[0]) for i in range(n_clusters)]) # how many frames are in each cluster
normalized_counts = counts/float(counts.sum())
np.savetxt('populations.dat', normalized_counts)
print("Performing cluster analytics and saving center PDBs...\n")
for i in range(len(glob.glob("traj*xtc"))):
n_snapshots = len(clusters.distances_[i])
cluster_indices = np.arange(n_snapshots)[ (clusters.distances_[i] < 1e-6) ] # frames that have centers
cluster_labels = sequences[i][cluster_indices] # number of cluster
if cluster_indices.size != 0: # print only the trajectories that have cluster centers
for j in range(len(cluster_labels)): # for each cluster center found in this trajectory
print('Cluster center', cluster_labels[j], 'was found in trajectory', str(i) + '.')
print('It is found on frame', cluster_indices[j], 'and has a relative population of',
"%.4f"%percentages[cluster_labels[j]], '%.')
xtcfile = sorted(glob.glob("traj*xtc"))[i]
for j in range(len(cluster_indices)): # actually saving the snapshots
cluster_traj = md.load_frame(xtcfile, cluster_indices[j], top='structure.gro')
cluster_traj.save_pdb('state_%d.pdb' %cluster_labels[j]+1)
# Calculating IPTs
print("\nCalculating Implied Timescales...")
timescales = implied_timescales(sequences, lagtimes, n_timescales=n_timescales,
msm=MarkovStateModel(verbose=False))
implied_timescale_data = 'ipt_lag_%d_clusters_%d.pkl' %(tica_lagtime, n_clusters)
joblib.dump(timescales, implied_timescale_data)
numpy_timescale_data = 'lag_%d_clusters_%d_timescales.npy' %(tica_lagtime, n_clusters)
np.savetxt('lagtimes.txt', lagtimes)
np.save(numpy_timescale_data, timescales)
# Plotting IPTs (lagtimes and timescales)
print("Plotting Implied Timescales...")
for i in range(n_timescales):
plt.figure(42)
plt.plot(lagtimes * time_step, timescales[:, i] * time_step, 'o-')
plt.yscale('log')
plt.xlabel('lagtime (ns)')
plt.ylabel('Implied timescales (ns)')
plt.savefig('lag_%d_clusters_%d_.png' %(tica_lagtime, n_clusters))
def test_shape():
model = tICA(n_components=3).fit([np.random.randn(100, 10)])
eq(model.eigenvalues_.shape, (3,))
eq(model.eigenvectors_.shape, (10, 3))
eq(model.components_.shape, (3, 10))
def fit_tica(self, lag_time):
self.tica = tICA(n_components=10, lag_time=lag_time,
weighted_transform=True)
self.tica.fit(self.seqs2d)
self.ticax = self.tica.transform(self.seqs2d)
"""Reduce dimensionality with tICA
msmbuilder autogenerated template version 2
created 2017-05-23T16:38:49.125259
please cite msmbuilder in any publications
"""
from msmbuilder.io import load_trajs, save_trajs, save_generic
from msmbuilder.decomposition import tICA
## Load
tica = tICA(n_components=5, lag_time=10, kinetic_mapping=True)
meta, ftrajs = load_trajs("ftrajs")
## Fit
tica.fit(ftrajs.values())
## Transform
ttrajs = {}
for k, v in ftrajs.items():
ttrajs[k] = tica.partial_transform(v)
## Save
save_trajs(ttrajs, 'ttrajs', meta)
save_generic(tica, 'tica.pickl')
def test_1():
np.random.seed(42)
X = np.random.randn(10, 3)
tica = tICA(n_components=2, lag_time=1)
y2 = tica.fit_transform([np.copy(X)])[0]
'''
'''
if not (os.path.isfile("phi_psi_chi2_features_vd_stride10.h5")):
print("featurizing")
phi_psi_chi2 = DihedralFeaturizer(types=['phi','psi','chi2'])
features = phi_psi_chi2.transform(traj_list = traj)
print("finished featurizing")
verbosedump(features, "phi_psi_chi2_features_vd_stride10.h5")
else:
print("loading existing features")
features = verboseload("phi_psi_chi2_features_vd_stride10.h5")
features = [np.concatenate(features)]
if not (os.path.isfile("reduced_phi_psi_chi_stride10.h5")):
print("Fitting tICA model")
tica_model = tICA(n_components=4)
fitted_model = tica_model.fit(features)
reduced_data = fitted_model.transform(features)
verbosedump(reduced_data, "reduced_phi_psi_chi_stride10.h5")
print(tica_model.summarize())
else:
reduced_data = verboseload("reduced_phi_psi_chi_stride10.h5")
clusterer = KMedoids(n_clusters=9)
clusters = clusterer.fit_transform(reduced_data)[0]
center_locations = []
for i in range(0, len(clusters)):
print i
