Chord Diagram¶

from msmbuilder.example_datasets import FsPeptide

import numpy as np
import mdtraj as md

import msmexplorer as msme
from msmexplorer.utils import make_colormap

# # Load Fs Peptide Data
trajs = FsPeptide().get().trajectories

# Compute Hydrogen Bonding Residue Pairs
baker_hubbard = md.baker_hubbard(trajs[0])
top = trajs[0].topology
pairs = [(top.atom(di).residue.index, top.atom(ai).residue.index)
         for di, _, ai in baker_hubbard]

# Create Hydrogen Bonding Network
hbonds = np.zeros((top.n_residues, top.n_residues))
hbonds[list(zip(*pairs))] = 1.

# Make a Colormap
cmap = make_colormap(['rawdenim', 'lightgray', 'pomegranate'])

# Plot Chord Diagram
msme.plot_chord(hbonds, cmap=cmap)