comparison rdf.py @ 1:231a8ddd34c6 draft

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

0:b9e9c07a016d

import MDAnalysis as mda
from MDAnalysis.analysis.rdf import InterRDF

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')

    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]
    rdf = [xtmp[1] for xtmp in data]
    plt.plot(time, rdf)
    plt.xlabel('r ($\AA$)')
    plt.ylabel('g(r)')
    plt.savefig(args.ordf_plot, format='png')

1:231a8ddd34c6

import MDAnalysis as mda
from MDAnalysis.analysis.rdf import InterRDF

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')

    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]
    rdf = [xtmp[1] for xtmp in data]
    plt.plot(time, rdf)
    plt.xlabel(r'r ($\AA$)')
    plt.ylabel('g(r)')
    plt.savefig(args.ordf_plot, format='png')