Source code for pymatgen.cli.feff_plot_cross_section

#!/usr/bin/env python
#  coding: utf-8
# Copyright (c) Pymatgen Development Team.
# Distributed under the terms of the MIT License.


"""
Script for plotting cross sections generated by FEFF found in xmu.dat files.
"""

__author__ = "Alan Dozier"
__credits__ = "Anubhav Jain, Shyue Ping Ong"
__copyright__ = "Copyright 2012, The Materials Project"
__version__ = "1.0.2"
__maintainer__ = "Alan Dozier"
__email__ = "adozier@uky.edu"
__date__ = "April 7, 2013"

import argparse

from pymatgen.io.feff.outputs import Xmu
from pymatgen.util.plotting import pretty_plot


def main():
    """
    Main function.
    """
    parser = argparse.ArgumentParser(description='''
    Convenient DOS Plotter for Feff runs.
    Author: Alan Dozier
    Version: 1.0
    Last updated: April, 2013''')

    parser.add_argument('filename', metavar='filename', type=str, nargs=1,
                        help='xmu file to plot')
    parser.add_argument('filename1', metavar='filename1', type=str, nargs=1,
                        help='feff.inp filename to import')

    plt = pretty_plot(12, 8)
    color_order = ['r', 'b', 'g', 'c', 'k', 'm', 'y']

    args = parser.parse_args()
    xmu = Xmu.from_file(args.filename[0], args.filename1[0])

    data = xmu.to_dict

    plt.title(data['calc'] + ' Feff9.6 Calculation for ' + data['atom'] + ' in ' +
              data['formula'] + ' unit cell')
    plt.xlabel('Energies (eV)')
    plt.ylabel('Absorption Cross-section')

    x = data['energies']
    y = data['scross']
    tle = 'Single ' + data['atom'] + ' ' + data['edge'] + ' edge'
    plt.plot(x, y, color_order[1 % 7], label=tle)

    y = data['across']
    tle = data['atom'] + ' ' + data['edge'] + ' edge in ' + data['formula']
    plt.plot(x, y, color_order[2 % 7], label=tle)

    plt.legend()
    leg = plt.gca().get_legend()
    ltext = leg.get_texts()  # all the text.Text instance in the legend
    plt.setp(ltext, fontsize=15)
    plt.tight_layout()
    plt.show()


if __name__ == "__main__":
    main()