Пример #1
0
def main():
    out_data = format_path(args.out_dir)
    out_files = [f for f in os.listdir(out_data) if '.mdout' in f]

    if args.min:
        prop_arr = min_ndxs
    else:
        prop_arr = property_ndxs

    # Parse amber output file, return data matrix.
    data_mtrxs = []
    for mdcrd in out_files:
        data_mtrxs.append(parse_out(out_data + '/' + mdcrd, prop_arr))

    # Plot 
    write_pref = out_data + args.pdf_name
    gen_plots(write_pref, data_mtrxs, prop_arr, out_files)