def msd(final_parameters, res):
nboot = 200
frac = 0.4
ntraj = 100
nsteps = 4806
dt = 0.5
endshow=2000
trajectory_generator = GenARData(params=final_parameters)
trajectory_generator.gen_trajectory(nsteps, ntraj, bound_dimensions=[0])
# Calculate MSD and plot
msd = ts.msd(trajectory_generator.traj, 1)
error = ts.bootstrap_msd(msd, nboot, confidence=68)
t = np.arange(endshow)*dt
plt.plot(t, msd.mean(axis=1)[:endshow], lw=2, color='xkcd:blue')
plt.fill_between(t, msd.mean(axis=1)[:endshow] + error[0, :endshow], msd.mean(axis=1)[:endshow] - error[1, :endshow], alpha=0.3, color='xkcd:blue')
MD_MSD = file_rw.load_object('trajectories/%s_msd.pl' % res)
plt.title(names[res], fontsize=18)
plt.plot(t, MD_MSD.MSD_average[:endshow], color='black', lw=2)
plt.fill_between(t, MD_MSD.MSD_average[:endshow] + MD_MSD.limits[0, :endshow], MD_MSD.MSD_average[:endshow] - MD_MSD.limits[1, :endshow], alpha=0.3, color='black')
plt.tick_params(labelsize=14)
plt.xlabel('Time (ns)', fontsize=14)
plt.ylabel('Mean Squared Displacement (nm$^2$)', fontsize=14)
plt.show()
def plot_realization(final_parameters, res):
MD_MSD = file_rw.load_object('trajectories/%s_msd.pl' % res)
nsteps = MD_MSD.MSD.shape[0]
trajectory_generator = GenARData(params=final_parameters)
trajectory_generator.gen_trajectory(nsteps, 1, bound_dimensions=[0])
fig, ax = plt.subplots(2, 1, figsize=(12, 5))
ax[0].plot(trajectory_generator.traj[:, 0, 1], lw=2)
ax[1].plot(trajectory_generator.traj[:, 0, 0], lw=2)
ax[0].set_xlabel('Step number', fontsize=14)
ax[0].set_ylabel('z coordinate', fontsize=14)
ax[0].tick_params(labelsize=14)
ax[1].set_xlabel('Step number', fontsize=14)
ax[1].set_ylabel('r coordinate', fontsize=14)
ax[1].tick_params(labelsize=14)
plt.show()
#!/usr/bin/env python
from LLC_Membranes.timeseries.coordinate_trace import CoordinateTrace
from LLC_Membranes.llclib import file_rw
res = 'MET'
trace = file_rw.load_object('trajectories/%s_trace.pl' % res)
trace.plot_trace(2)
def ihmm(res,
niter=100,
cluster=1,
dt_A=1,
dt_sigma=0.25,
algorithm='agglomerative',
final_parameters=None,
nclusters_sigma=None,
nclusters_A=None,
tot_clusters=None,
combine_clusters=False,
nclusters_r=3,
nclusters_T=5,
order=1,
seed=True):
cluster_variables = ['diags', 'eigs']
cluster_vars = cluster_variables[cluster]
difference = False # take first order difference of solute trajectories
observation_model = 'AR' # assume an autoregressive model (that's the only model implemented)
order = order # autoregressive order
max_states = 200 # More is usually better
traj_no = np.arange(
24).tolist() # np.arange(10).tolist()# [2]# None # np.arange(24)#2
dim = [0, 1, 2] # dimensions of trajectory to keep
prior = 'MNIW-N' # MNIW-N (includes means) or MNIW (forces means to zero)
keep_xy = True
save_every = 10
# You can define a dictionary with some spline paramters
spline_params = {
'npts_spline': 10,
'save': True,
'savename': 'trajectories/spline_%s.pl' % res
}
com_savename = 'trajectories/com_xy_radial_%s.pl' % res
com = 'trajectories/com_xy_radial_%s.pl' % res # center of mass trajectories. If it exists, we can skip loading the MD trajectory and just load this
com_raw = file_rw.load_object(com)
if final_parameters is None:
# We will be applying the IHMM to each tr|ajectory independently
ihmm = [[] for i in range(24)]
# initialize the ihmm for each trajectory
for t in traj_no:
if seed:
z = seed_sequence(com_raw,
t,
nseg=4,
max_states=max_states,
niter=3)
print('Seeding with %d states' % np.unique(z).size)
else:
z = None
ihmm[t] = hdphmm.InfiniteHMM(com,
traj_no=t,
load_com=True,
difference=difference,
observation_model=observation_model,
order=order,
max_states=max_states,
dim=dim,
spline_params=spline_params,
prior=prior,
hyperparams=None,
keep_xy=keep_xy,
com_savename=com_savename,
radial=True,
save_com=False,
save_every=save_every,
res=res,
gro='berendsen.gro',
seed_sequence=z)
for i in traj_no:
ihmm[i].inference(niter)
for i in traj_no:
ihmm[i]._get_params(quiet=True)
ihmmr = [[] for i in traj_no]
niter_fixed = 10 # state sequence is fixed so parameter inference converges quick
# convert to radial
for i in traj_no:
radial = np.zeros([ihmm[i].com.shape[0], 1, 2])
radial[:, 0, 0] = np.linalg.norm(ihmm[i].com[:, 0, :2], axis=1)
radial[:, 0, 1] = ihmm[i].com[:, 0, 2]
ihmmr[i] = hdphmm.InfiniteHMM((radial, ihmm[i].dt),
traj_no=[0],
load_com=False,
difference=False,
order=order,
max_states=max_states,
dim=[0, 1],
spline_params=spline_params,
prior='MNIW-N',
hyperparams=None,
save_com=False,
state_sequence=ihmm[i].z)
ihmmr[i].inference(niter_fixed)
for i in traj_no:
ihmmr[i]._get_params(traj_no=0)
file_rw.save_object({
'ihmm': ihmm,
'ihmmr': ihmmr
}, 'ihmm_%s_%diter_max_states%d_seeded_fixed.pl' %
(res, niter, max_states))
exit()
else:
ihmm = final_parameters['ihmm']
ihmmr = final_parameters['ihmmr']
# Cluster radial params
A = None
sigma = None
mu = None
T = None
for t in range(24):
estimated_states = ihmmr[t].z[0, :]
found_states = list(np.unique(estimated_states))
a = np.zeros([2, 2, len(found_states)
]) # should probably an include a dimension for AR order
s = np.zeros([2, 2, len(found_states)])
m = np.zeros([2, len(found_states)])
st = np.diag(ihmm[t].converged_params['T'].mean(axis=0))
for i, state in enumerate(found_states):
Amean = ihmmr[t].converged_params['A'][:, 0, ..., i].mean(axis=0)
sigmamean = ihmmr[t].converged_params['sigma'][:, ...,
i].mean(axis=0)
# we want to cluster on unconditional mean
mucond = ihmmr[t].converged_params['mu'][..., i].mean(
axis=0) # conditional mean
mumean = np.linalg.inv(np.eye(2) -
Amean) @ mucond # unconditional mean
a[..., i] = Amean
s[..., i] = sigmamean
m[:, i] = mumean
if A is None:
A = a
sigma = s
mu = m
T = st
else:
A = np.concatenate((A, a), axis=-1)
sigma = np.concatenate((sigma, s), axis=-1)
mu = np.concatenate((mu, m), axis=-1)
T = np.concatenate((T, st), axis=-1)
mu_ = np.copy(mu)
# default is diags
eigs = False
diags = True
if cluster_vars == 'eigs':
eigs = True
diags = False
if combine_clusters:
params = {'sigma': sigma, 'A': A, 'mu': mu[0, :], 'T': -np.log(1 - T)}
sig_cluster = Cluster(params,
eigs=eigs,
diags=diags,
algorithm=algorithm,
distance_threshold=None,
nclusters=tot_clusters)
sig_cluster.fit()
new_labels = sig_cluster.labels
print('Found %d clusters' % np.unique(sig_cluster.labels).size)
else:
sig_params = {'sigma': sigma}
A_params = {'A': A}
sig_cluster = Cluster(sig_params,
eigs=eigs,
diags=diags,
algorithm=algorithm,
distance_threshold=dt_sigma,
nclusters=nclusters_sigma)
A_cluster = Cluster(A_params,
eigs=eigs,
diags=diags,
algorithm=algorithm,
distance_threshold=dt_A,
nclusters=nclusters_A)
r_cluster = Cluster({'mu': mu[0, :]},
algorithm=algorithm,
nclusters=nclusters_r)
T_cluster = Cluster({'T': -np.log(1 - T)},
algorithm=algorithm,
nclusters=nclusters_T)
sig_cluster.fit()
A_cluster.fit()
r_cluster.fit()
T_cluster.fit()
nA_clusters = np.unique(A_cluster.labels).size
nsig_clusters = np.unique(sig_cluster.labels).size
print('Found %d sigma clusters' % nsig_clusters)
print('Found %d A clusters' % nA_clusters)
print('Found %d r clusters' % nclusters_r)
print('Found %d T clusters' % nclusters_T)
cluster_matrix = np.zeros([nA_clusters, nsig_clusters])
# visualize r clusters
# print(r_cluster.labels)
# for i in range(nclusters_r):
# ndx = np.where(np.array(r_cluster.labels) == i)[0]
# plt.hist(mu_[0, ndx])
#plt.show()
#exit()
new_clusters = np.zeros([A.shape[-1]])
for state in range(A.shape[-1]):
#new_clusters[state] = A_cluster.labels[state] * nsig_clusters + sig_cluster.labels[state]
new_clusters[state] = A_cluster.labels[
state] * nsig_clusters * nclusters_r * nclusters_T + sig_cluster.labels[
state] * nclusters_r * nclusters_T + r_cluster.labels[
state] * nclusters_T + T_cluster.labels[state]
print('Found %d total clusters' % np.unique(new_clusters).size)
all_labels = np.unique(new_clusters).astype(int)
new_label_dict = {l: i for i, l in enumerate(all_labels)}
new_labels = [new_label_dict[int(i)] for i in new_clusters]
sig_cluster.labels = new_labels
all_state_params = {
'A': A,
'sigma': sigma,
'mu': mu,
'state_labels': new_labels,
'T': T
}
ndx = 0
for i in traj_no:
end = ndx + len(ihmmr[i].found_states)
labels = new_labels[ndx:end]
ndx = end
ihmmr[i].reassign_state_sequence(sig_cluster, labels=labels)
all_mu = None
for t in traj_no:
m = ihmmr[t].converged_params['mu'].mean(axis=0)
phi = ihmmr[t].converged_params['A'][:, 0, ..., :].mean(axis=0)
# convert to unconditional mean
for i in range(m.shape[1]):
m[:, i] = np.linalg.inv(np.eye(2) - phi[..., i]) @ m[:, i]
if all_mu is None:
all_mu = m
else:
all_mu = np.concatenate((all_mu, m), axis=1)
nclusters = np.unique(sig_cluster.labels).size
mu = np.zeros([nclusters, 2])
for i in range(nclusters):
ndx = np.where(np.array(sig_cluster.labels) == i)[0]
mu[i, :] = all_mu[:, ndx].mean(axis=1)
mean_zero = []
for t in traj_no:
zeroed = ihmmr[t].subtract_mean(traj_no=0, simple_mean=True)
mean_zero.append(zeroed)
mean_zero = np.array(mean_zero)
z = None
for t in traj_no:
seq = ihmmr[t].clustered_state_sequence[:, :]
if z is None:
z = seq
else:
z = np.concatenate((z, seq), axis=0)
ihmm_final = hdphmm.InfiniteHMM(
(np.moveaxis(mean_zero, 0, 1), ihmmr[t].dt),
traj_no=None,
load_com=False,
difference=False,
order=order,
max_states=mu.shape[0],
dim=[0, 1],
spline_params=spline_params,
prior='MNIW',
hyperparams=None,
save_com=False,
state_sequence=z[:, 1:])
niter = 10 # state sequence is fixed therefore parameter inference is quick
ihmm_final.inference(niter)
nclusters = np.unique(z).size
ntraj = len(traj_no)
A = np.zeros([ntraj, nclusters, 2, 2])
sigma = np.zeros_like(A)
weights = np.zeros([ntraj, nclusters])
for t in range(len(traj_no)):
ihmm_final._get_params(traj_no=t, quiet=True)
for i, ndx in enumerate(ihmm_final.found_states):
A[t, ndx, ...] = ihmm_final.converged_params['A'][:, 0, ...,
i].mean(axis=0)
sigma[t, ndx,
...] = ihmm_final.converged_params['sigma'][:, ...,
i].mean(axis=0)
weights[t, ndx] = np.where(ihmm_final.z[t, :] == ndx)[0].size
A_final = np.zeros([nclusters, 1, 2, 2])
sigma_final = np.zeros([nclusters, 2, 2])
for c in range(nclusters):
if weights[:, c].sum() > 0:
A_final[c, 0, ...] = np.average(A[:, c, ...],
axis=0,
weights=weights[:, c])
sigma_final[c, ...] = np.average(sigma[:, c, ...],
axis=0,
weights=weights[:, c])
m = np.zeros_like(mu)
for i in range(m.shape[0]):
m[i, :] = (np.eye(2) - A_final[i, 0, ...]) @ mu[i, :]
found_states = np.unique(ihmm_final.z)
ndx_dict = {found_states[i]: i for i in range(len(found_states))}
count_matrix = np.zeros([nclusters, nclusters])
nT = ihmm_final.nT
for frame in range(
1, nT -
1): # start at frame 1. May need to truncate more as equilibration
transitioned_from = [ndx_dict[i] for i in ihmm_final.z[:, frame - 1]]
transitioned_to = [ndx_dict[i] for i in ihmm_final.z[:, frame]]
for pair in zip(transitioned_from, transitioned_to):
count_matrix[pair[0], pair[1]] += 1
# Make sure there are no zero-rows. This can happen in the rare case where the last entry of
# a sequence its own unique state, so it doesn't ever transition out.
for i, row in enumerate(count_matrix):
if row.sum() == 0:
count_matrix[i, :] = np.ones(
row.size
) # give uniform probability to transitions out of this rarely accessed state.
# The following is very similar to ihmm3.pi_z. The difference is due to the dirichlet process.
transition_matrix = (count_matrix.T / count_matrix.sum(axis=1)).T
init_state = ihmm_final.z[:, 0]
pi_init = np.zeros([nclusters])
for i, c in enumerate(ihmm_final.found_states):
pi_init[i] = np.where(init_state == c)[0].size
pi_init /= pi_init.sum()
final_parameters = {
'A': A_final,
'sigma': sigma_final,
'mu': mu,
'self_T': T,
'T': transition_matrix,
'pi_init': pi_init,
'z': ihmm_final.z,
'ihmmr': ihmmr,
'ihmm': ihmm,
'all_state_params': all_state_params,
'ihmm_final': ihmm_final,
'T_distribution': ihmm_final.convergence['T']
}
if combine_clusters:
file_rw.save_object(
final_parameters,
'saved_parameters/final_parameters_agglomerative_%s_%s_combined_%d.pl'
% (res, cluster_vars, tot_clusters))
else:
if nclusters_A is None:
file_rw.save_object(
final_parameters,
'saved_parameters/final_parameters_agglomerative_%s_%s_dtsigma%.2f_dtA%.2f.pl'
% (res, cluster_vars, dt_sigma, dt_A))
else:
file_rw.save_object(
final_parameters,
'saved_parameters/final_parameters_agglomerative_%s_%s_nsigma%d_nA%d_nr%d_nT%d.pl'
% (res, cluster_vars, nclusters_sigma, nclusters_A,
nclusters_r, nclusters_T))
return final_parameters
cluster = int(sys.argv[2])
except IndexError:
cluster = 0
niter = 100
print('Residue %s, cluster %d' % (res, cluster))
if load:
cluster_variables = ['diags', 'eigs']
cluster_vars = cluster_variables[cluster]
if combine_clusters:
final_parameters = file_rw.load_object(
'saved_parameters/final_parameters_agglomerative_%s_%s_combined_%d.pl'
% (res, cluster_vars, tot_clusters))
else:
if nclusters_A is None:
print('hi')
final_parameters = file_rw.load_object(
'saved_parameters/final_parameters_agglomerative_%s_%s_dtsigma%.2f_dtA%.2f.pl'
% (res, cluster_vars, dtsigma, dtA))
else:
if nclusters_sigma is None:
raise Exception('nclusters_sigma must not be None')
plt.show()
load=False
calculate_msd=True
import sys
res='MET'
names = {'MET': 'methanol', 'URE': 'urea', 'GCL': 'ethylene glycol', 'ACH': 'acetic acid'}
try:
res = sys.argv[1]
except IndexError:
res = 'MET'
cluster=1
niter=100
print('Residue %s' % res)
if load:
cluster_variables = ['sig_diags', 'sig_A_diags', 'sig_A_eigs']
cluster_vars = cluster_variables[cluster]
final_parameters = file_rw.load_object('saved_parameters/final_parameters_zero_%s_%s.pl' % (res, cluster_vars))
else:
final_parameters = ihmm(res, cluster=cluster, niter=niter)
if calculate_msd:
msd(final_parameters, res)
#!/usr/bin/env python
from sklearn.metrics import silhouette_score
from LLC_Membranes.llclib import file_rw
import numpy as np
import matplotlib.pyplot as plt
from hdphmm.cluster import Cluster
import sys
try:
res = sys.argv[1]
except IndexError:
res = 'MET'
final_parameters = file_rw.load_object(
'saved_parameters/final_parameters_agglomerative_%s_diags_dtsigma0.25_dtA0.25.pl'
% res)
ihmmr = final_parameters['ihmmr']
A = None
sigma = None
mu = None
for t in range(24):
estimated_states = ihmmr[t].z[0, :]
found_states = list(np.unique(estimated_states))
a = np.zeros([2, 2, len(found_states)
]) # should probably an include a dimension for AR order
def msd(traj_generator,
nboot=200,
endshow=2000,
dt=0.5,
show=True,
show_traj=False,
traj_no=0,
diff=True):
msd = ts.msd(traj, 1)
error = ts.bootstrap_msd(msd, nboot, confidence=68)
MD_MSD = file_rw.load_object('trajectories/%s_msd.pl' % res)
t = np.arange(endshow) * dt
if show_traj:
fig, ax = plt.subplots(2, 1, figsize=(12, 5))
trj_no = np.random.randint(100)
ax[0].plot(traj[:, trj_no, 1], lw=2)
ax[1].plot(traj[:, trj_no, 0], lw=2)
ax[0].set_xlabel('Step number', fontsize=14)
ax[0].set_ylabel('z coordinate', fontsize=14)
ax[0].tick_params(labelsize=14)
ax[1].set_xlabel('Step number', fontsize=14)
ax[1].set_ylabel('r coordinate', fontsize=14)
ax[1].tick_params(labelsize=14)
if show:
plt.plot(t, msd.mean(axis=1)[:endshow], lw=2, color='xkcd:blue')
plt.fill_between(t,
msd.mean(axis=1)[:endshow] + error[0, :endshow],
msd.mean(axis=1)[:endshow] - error[1, :endshow],
alpha=0.3,
color='xkcd:blue')
plt.plot(t, MD_MSD.MSD_average[:endshow], color='black', lw=2)
plt.fill_between(
t,
MD_MSD.MSD_average[:endshow] + MD_MSD.limits[0, :endshow],
MD_MSD.MSD_average[:endshow] - MD_MSD.limits[1, :endshow],
alpha=0.3,
color='black')
if diff:
plt.plot(t, MD_MSD.MSD[:endshow, traj_no], lw=2)
plt.tick_params(labelsize=14)
plt.xlabel('Time (ns)', fontsize=14)
plt.ylabel('Mean Squared Displacement (nm$^2$)', fontsize=14)
plt.title(names[res], fontsize=18)
plt.tight_layout()
plt.show()
if diff:
return np.abs(MD_MSD.MSD[endshow, traj_no] - msd.mean(axis=1)[endshow])
def ihmm(res, traj_no, ntraj, hyperparams, plot=False, niter=100):
print('Trajectory %d' % traj_no)
difference = False # take first order difference of solute trajectories
observation_model = 'AR' # assume an autoregressive model (that's the only model implemented)
order = 1 # autoregressive order
max_states = 100 # More is usually better
dim = [0, 1, 2] # dimensions of trajectory to keep
prior = 'MNIW-N' # MNIW-N (includes means) or MNIW (forces means to zero)
link = False # link trajectories and add phantom state
keep_xy = True
save_every = 1
# You can define a dictionary with some spline paramters
spline_params = {
'npts_spline': 10,
'save': True,
'savename': 'spline_hdphmm.pl'
}
com_savename = 'trajectories/com_xy_radial_%s.pl' % res
com = 'trajectories/com_xy_radial_%s.pl' % res # center of mass trajectories. If it exists, we can skip loading the MD trajectory and just load this
gro = 'berendsen.gro'
ihmm = hdphmm.InfiniteHMM(com,
traj_no=traj_no,
load_com=True,
difference=difference,
observation_model=observation_model,
order=order,
max_states=max_states,
dim=dim,
spline_params=spline_params,
prior=prior,
hyperparams=hyperparams,
keep_xy=keep_xy,
com_savename=com_savename,
gro=gro,
radial=True,
save_com=True,
save_every=save_every)
ihmm.inference(niter)
#ihmm.summarize_results(traj_no=0)
ihmm._get_params(quiet=True)
radial = np.zeros([ihmm.com.shape[0], 1, 2])
radial[:, 0, 0] = np.linalg.norm(ihmm.com[:, 0, :2], axis=1)
radial[:, 0, 1] = ihmm.com[:, 0, 2]
ihmmr = hdphmm.InfiniteHMM((radial, ihmm.dt),
traj_no=[0],
load_com=False,
difference=False,
order=1,
max_states=100,
dim=[0, 1],
spline_params=spline_params,
prior='MNIW-N',
hyperparams=None,
save_com=False,
state_sequence=ihmm.z)
ihmmr.inference(niter)
#ihmmr.summarize_results(traj_no=0)
ihmmr._get_params(traj_no=0)
estimated_states = ihmmr.z[0, :]
found_states = list(np.unique(estimated_states))
# for rare cases where there is a unique state found at the end of the trajectory
for i, f in enumerate(found_states):
ndx = np.where(ihmmr.z[0, :] == f)[0]
if len(ndx) == 1:
if ndx[0] >= ihmmr.nT - 2:
del found_states[i]
ihmmr.found_states = found_states
A = np.zeros([len(found_states), 1, 2,
2]) # should probably an include a dimension for AR order
sigma = np.zeros([len(found_states), 2, 2])
mu = np.zeros([len(found_states), 2])
for i in range(len(found_states)):
A[i, 0, ...] = ihmmr.converged_params['A'][:, 0, ..., i].mean(axis=0)
sigma[i, ...] = ihmmr.converged_params['sigma'][:, ..., i].mean(axis=0)
# we want to cluster on unconditional mean
mucond = ihmmr.converged_params['mu'][..., i].mean(
axis=0) # conditional mea
mumean = np.linalg.inv(np.eye(2) -
A[i, 0, ...]) @ mucond # unconditional mean
mu[i, :] = mumean
nstates = len(ihmmr.found_states)
ndx_dict = {ihmmr.found_states[i]: i for i in range(nstates)}
count_matrix = np.zeros([nstates, nstates])
for frame in range(
1, ihmmr.nT -
1): # start at frame 1. May need to truncate more as equilibration
try:
transitioned_from = [ndx_dict[i] for i in ihmmr.z[:, frame - 1]]
transitioned_to = [ndx_dict[i] for i in ihmmr.z[:, frame]]
for pair in zip(transitioned_from, transitioned_to):
count_matrix[pair[0], pair[1]] += 1
except KeyError:
pass
# The following is very similar to ihmm3.pi_z. The difference is due to the dirichlet process.
transition_matrix = (count_matrix.T / count_matrix.sum(axis=1)).T
# Initial distribution of states
init_state = ihmmr.z[:, 0]
pi_init = np.zeros([nstates])
for i, c in enumerate(ihmmr.found_states):
pi_init[i] = np.where(init_state == c)[0].size
pi_init /= pi_init.sum()
final_parameters = {
'A': A,
'sigma': sigma,
'mu': mu,
'T': transition_matrix,
'pi_init': pi_init
}
MD_MSD = file_rw.load_object('trajectories/%s_msd.pl' % res)
nboot = 200
frac = 0.4
nsteps = MD_MSD.MSD_average.shape[0] #4806
dt = 0.5
endshow = 2000 #int(nsteps*frac)
trajectory_generator = GenARData(params=final_parameters)
trajectory_generator.gen_trajectory(nsteps, ntraj, bound_dimensions=[0])
return trajectory_generator
except IndexError:
res = 'GCL'
print('Residue %s' % res)
niter = 100
ntraj = 100
tol = 0.05
trajectories = np.arange(24).tolist()
#trajectories = [0, 1]
if load: # allows you to redo a single trajectory and save it with the rest
try:
ihmms = file_rw.load_object('trajectories/single_trajectories_%s.pl' %
res)
except FileNotFoundError:
ihmms = [[] for _ in range(24)]
else:
ihmms = [[] for _ in range(len(trajectories))]
if run_ihmm:
for i, t in enumerate(trajectories):
traj_generator = ihmm(res, t, ntraj, None, niter=niter)
if fit:
diff = msd(traj_generator.traj,
nboot=200,
return ret[n - 1:] / n
def smooth(y, box_pts):
box = np.ones(box_pts) / box_pts
y_smooth = np.convolve(y, box, mode='same')
return y_smooth
path = "/home/bcoscia/Documents/Gromacs/Transport/NaGA3C11"
#solutes = ["GLY", "GCL", "PG"]
solutes = ["TET", "RIB"]
solutes = ["GCL", "SOH", "GLY", "DMP"]
nsolutes = 24
npts_ma = 8 # number of points to average over in moving average
for i in solutes:
sys = file_rw.load_object('%s/%s/10wt/hbonds.pl' % (path, i))
n = [a.shape[1] / nsolutes for a in sys.hbonds]
#plt.plot(sys.t.time[:-(npts_ma - 1)] / 1000, calculate_moving_average(n, npts_ma))
#plt.plot(sys.t.time / 1000, n)
plt.plot(sys.t.time / 1000, smooth(n, npts_ma), label=names.res_to_name[i])
#plt.ylim(0, 1)
plt.xlabel('Time (ns)', fontsize=14)
plt.ylabel('Number of hydrogen bonds per solute', fontsize=14)
plt.gcf().get_axes()[0].tick_params(labelsize=14)
plt.legend()
plt.tight_layout()
plt.show()
