Python RMSDFeaturizer.partial_transform Beispiele

Beispiel #1

"""
Trace Plot
==========
"""
from msmbuilder.example_datasets import FsPeptide
from msmbuilder.featurizer import RMSDFeaturizer

import msmexplorer as msme

# Load Fs Peptide Data
traj = FsPeptide().get().trajectories[0]

# Calculate RMSD
featurizer = RMSDFeaturizer(reference_traj=traj[0])
rmsd = featurizer.partial_transform(traj).flatten()

# Plot Trace
msme.plot_trace(rmsd, label='traj0', xlabel='Timestep', ylabel='RMSD (nm)')

Beispiel #2

{{header}}

Meta
----
depends:
  - meta.pandas.pickl
  - trajs
  - top.pdb
"""
import mdtraj as md

from msmbuilder.io import load_meta, itertrajs, save_trajs, preload_top

## Load
meta = load_meta()
centroids = md.load("centroids.xtc", top=preload_top(meta))

## Kernel
SIGMA = 0.3  # nm
from msmbuilder.featurizer import RMSDFeaturizer
import numpy as np

featurizer = RMSDFeaturizer(centroids)
lfeats = {}
for i, traj in itertrajs(meta):
    lfeat = featurizer.partial_transform(traj)
    lfeat = np.exp(-lfeat**2 / (2 * (SIGMA**2)))
    lfeats[i] = lfeat
save_trajs(lfeats, 'ftrajs', meta)

Beispiel #3

Datei: featurize.py Projekt: Eigenstate/msmbuilder

{{header}}

Meta
----
depends:
  - meta.pandas.pickl
  - trajs
  - top.pdb
"""
import mdtraj as md

from msmbuilder.io import load_meta, itertrajs, save_trajs, preload_top

## Load
meta = load_meta()
centroids = md.load("centroids.xtc", top=preload_top(meta))

## Kernel
SIGMA = 0.3  # nm
from msmbuilder.featurizer import RMSDFeaturizer
import numpy as np

featurizer = RMSDFeaturizer(centroids)
lfeats = {}
for i, traj in itertrajs(meta):
    lfeat = featurizer.partial_transform(traj)
    lfeat = np.exp(-lfeat ** 2 / (2 * (SIGMA ** 2)))
    lfeats[i] = lfeat
save_trajs(lfeats, 'ftrajs', meta)