plotaif.py

# -*- coding: utf-8 -*-
"""Plot AIF from command line"""
import os
import sys

import matplotlib.pyplot as plt
import numpy as np
from gemmi import cif  # pylint: disable-msg=no-name-in-module


def main():
    """Main plot function."""
    filename = sys.argv[1]

    aif = cif.read(filename)
    block = aif.sole_block()
    ads_press = np.array(block.find_loop('_adsorp_pressure'), dtype=float)
    ads_amount = np.array(block.find_loop('_adsorp_amount'), dtype=float)
    des_press = np.array(block.find_loop('_desorp_pressure'), dtype=float)
    des_amount = np.array(block.find_loop('_desorp_amount'), dtype=float)

    material_id = block.find_pair('_adsnt_material_id')[-1]

    plt.plot(ads_press, ads_amount, 'o-', color='C0')
    plt.plot(des_press, des_amount, 'o-', color='C0', markerfacecolor='white')

    plt.ylabel('quantity adsorbed / ' + block.find_pair('_units_loading')[-1])
    plt.xlabel('pressure / ' + block.find_pair('_units_pressure')[-1])
    plt.title(
        block.find_pair('_exptl_adsorptive')[-1] + ' on ' + material_id +
        ' at ' + block.find_pair('_exptl_temperature')[-1] + 'K')
    plt.savefig(os.path.splitext(filename)[0] + '.pdf')


if __name__ == '__main__':
    main()