comparison distance.py @ 1:2b1434ec8c7e draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 9b44a37fc1a0c338693f54eaf52b582439ca9f0c

0:c33b972fe040

import sys

import MDAnalysis as mda

import matplotlib
import matplotlib.pyplot as plt

import numpy as np

matplotlib.use('Agg')


def parse_command_line(argv):
    parser = argparse.ArgumentParser()
    parser.add_argument('--idcd', help='input dcd')

    data = [tuple(map(float, xtmp.split())) for xtmp in g[0:]]
    time = [xtmp[0] for xtmp in data]
    distance = [xtmp[1] for xtmp in data]
    plt.plot(time, distance)
    plt.xlabel('Frame No.')
    plt.ylabel('Distance ($\AA$)')
    plt.savefig(args.odistance_plot, format='png')

1:2b1434ec8c7e

import sys

import MDAnalysis as mda

import matplotlib
matplotlib.use('Agg')  # noqa
import matplotlib.pyplot as plt

import numpy as np


def parse_command_line(argv):
    parser = argparse.ArgumentParser()
    parser.add_argument('--idcd', help='input dcd')

    data = [tuple(map(float, xtmp.split())) for xtmp in g[0:]]
    time = [xtmp[0] for xtmp in data]
    distance = [xtmp[1] for xtmp in data]
    plt.plot(time, distance)
    plt.xlabel('Frame No.')
    plt.ylabel(r'Distance ($\AA$)')
    plt.savefig(args.odistance_plot, format='png')