Source code for PyMca5.PyMcaPhysics.xrf.BindingEnergies

#/*##########################################################################
#
# The PyMca X-Ray Fluorescence Toolkit
#
# Copyright (c) 2004-2014 European Synchrotron Radiation Facility
#
# This file is part of the PyMca X-ray Fluorescence Toolkit developed at
# the ESRF by the Software group.
#
# Permission is hereby granted, free of charge, to any person obtaining a copy
# of this software and associated documentation files (the "Software"), to deal
# in the Software without restriction, including without limitation the rights
# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
# copies of the Software, and to permit persons to whom the Software is
# furnished to do so, subject to the following conditions:
#
# The above copyright notice and this permission notice shall be included in
# all copies or substantial portions of the Software.
#
# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
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__author__ = "V.A. Sole - ESRF Data Analysis"
__contact__ = "sole@esrf.fr"
__license__ = "MIT"
__copyright__ = "European Synchrotron Radiation Facility, Grenoble, France"
import os
import numpy
from PyMca5.PyMcaIO import specfile

# PyMcaDataDir is created at installation time in setup.py
from PyMca5 import PyMcaDataDir

filename = "BindingEnergies.dat"
dirname = PyMcaDataDir.PYMCA_DATA_DIR
inputfile = os.path.join(dirname, filename)
if not os.path.exists(inputfile):
    dirname = os.path.dirname(dirname)
    inputfile = os.path.join(dirname, filename)
    if not os.path.exists(inputfile):
        if dirname.lower().endswith(".zip"):
            dirname = os.path.dirname(dirname)
            inputfile = os.path.join(dirname, filename)
    if not os.path.exists(inputfile):
        print("Cannot find inputfile ", inputfile)
        raise IOError("Cannot find BindingEnergies.dat file")

sf = specfile.Specfile(os.path.join(dirname, filename))
ElementShells = sf[0].alllabels()
ElementBinding = numpy.transpose(sf[0].data()).tolist()
sf = None

Elements = ['H', 'He',
            'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne',
            'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar',
            'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe',
            'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se',
            'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo',
            'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn',
            'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce',
            'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy',
            'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W',
            'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb',
            'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th',
            'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf',
            'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg',
            'Bh', 'Hs', 'Mt']


[docs]def main(): import sys if len(sys.argv) > 1: ele = sys.argv[1] if ele in Elements: z = Elements.index(ele) + 1 for shell in ElementShells: i = ElementShells.index(shell) if ElementBinding[z - 1][i] > 0.0: print(shell, ElementBinding[z - 1][i]) sys.exit() print("Usage:") print("python BindingEnergies.py [element]")
if __name__ == "__main__": main()