annotate dihedrals.py @ 3:8bd0e29927da draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"

#!/usr/bin/env python

import argparse
import csv
import sys

import MDAnalysis as mda
from MDAnalysis.lib.distances import calc_dihedrals

import matplotlib
import matplotlib.pyplot as plt

import numpy as np

matplotlib.use('Agg')  # noqa


def parse_command_line(argv):
    parser = argparse.ArgumentParser()
    parser.add_argument('--itraj', help='input traj')
    parser.add_argument('--istr', help='input str')
    parser.add_argument('--itrajext', help='input traj ext')
    parser.add_argument('--istrext', help='input str ext')
    parser.add_argument('--isegid1', help='segid 1')
    parser.add_argument('--iresid1', help='resid 1')
    parser.add_argument('--iname1', help='name 1')
    parser.add_argument('--isegid2', help='segid 2')
    parser.add_argument('--iresid2', help='resid 2')
    parser.add_argument('--iname2', help='name 2')
    parser.add_argument('--isegid3', help='segid 3')
    parser.add_argument('--iresid3', help='resid 3')
    parser.add_argument('--iname3', help='name 3')
    parser.add_argument('--isegid4', help='segid 4')
    parser.add_argument('--iresid4', help='resid 4')
    parser.add_argument('--iname4', help='name 4')
    parser.add_argument('--output', help='output')
    parser.add_argument('--odihedral_plot', help='dihedral plot')
    return parser.parse_args()


args = parse_command_line(sys.argv)

atom1 = "(segid %s and resid %s and name %s)" % \
    (args.isegid1, args.iresid1, args.iname1)
atom2 = "(segid %s and resid %s and name %s)" % \
    (args.isegid2, args.iresid2, args.iname2)
atom3 = "(segid %s and resid %s and name %s)" % \
    (args.isegid3, args.iresid3, args.iname3)
atom4 = "(segid %s and resid %s and name %s)" % \
    (args.isegid4, args.iresid4, args.iname4)


def psi(u):
    A = u.select_atoms(atom1).positions
    B = u.select_atoms(atom2).positions
    C = u.select_atoms(atom3).positions
    D = u.select_atoms(atom4).positions
    psi = calc_dihedrals(A, B, C, D)
    return np.rad2deg(psi)


u = mda.Universe(args.istr, args.itraj,
                 topology_format=args.istrext, format=args.itrajext)
data = np.array([(u.trajectory.frame, psi(u)) for ts in u.trajectory])
frame, psi = data.T
PSI = np.concatenate(psi, axis=0)

zip(frame, PSI)

with open(args.output, 'w') as f:
    writer = csv.writer(f, delimiter='\t')
    writer.writerows(zip(frame, PSI))

with open(args.output) as f:
    g = [xtmp.strip() for xtmp in f]
    data = [tuple(map(float, xtmp.split())) for xtmp in g[0:]]
    time = [xtmp[0] for xtmp in data]
    dihedral = [xtmp[1] for xtmp in data]
    plt.plot(time, dihedral)
    plt.xlabel('Frame No.')
    plt.ylabel('Dihedral (degrees)')
    plt.savefig(args.odihedral_plot, format='png')