# -*- coding: utf-8 -*-
r"""
\

+-------------------+--------------------+
|   |Screenshot1|   |    |Screenshot3|   |
+-------------------+--------------------+

A program for calculating the mass of XAFS [X-ray Absorption Fine Structure]
samples. The chemical formula parser understands parentheses and weight
percentage, also in nested form. XAFSmassQt reports the quantity (weight,
thickness or pressure) together with the expected height of the absorption
edge.

.. |Screenshot1| imagezoom:: _images/1powder_150.png
   :loc: upper-left-corner
   :scale: 66 %
   :alt: &ensp;Calculations for a powder material. The material was defined
      here from the list of compounds as "ZincSulfide", which specifies its
      chemical formula and its density. The latter value is optional and needed
      to calculate the sample thickness.
.. |Screenshot3| imagezoom:: _images/3gas_150.png
   :loc: upper-right-corner
   :scale: 66 %
   :alt: &ensp;Calculations of gas filling. When the gas formula is given with
      parentheses, slider widgets become visible.

Dependencies
------------

numpy, pyparsing and matplotlib are required. Qt must be provided by either
PyQt5, PySide2, PyQt6 or PySide6 by means of qtpy.

Get XAFSmass
------------

XAFSmass is available as source distribution from
`PyPI <https://pypi.python.org/pypi/XAFSmass>`_ or
`Github <https://github.com/kklmn/XAFSmass>`__.
The distribution archive also includes documentation.

Installation
------------

Unzip the .zip file into a suitable directory and run ``python XAFSmassQt.py``.
On Windows, run ``pythonw XAFSmassQt.py`` or give it a .pyw extension to
suppress the console window.

You may want to run ``python setup.py install`` in order to put the XAFSmass
package to the standard location.

Citing XAFSmass
---------------

Please cite XAFSmass as:
`K. Klementiev and R. Chernikov, "XAFSmass: a program for calculating the
optimal mass of XAFS samples", J. Phys.: Conf. Ser. 712 (2016) 012008,
doi:10.1088/1742-6596/712/1/012008
<http://dx.doi.org/10.1088/1742-6596/712/1/012008>`_.


Theoretical references used
---------------------------

The tabulated scattering factors are taken from Henke et al. (10 eV < *E* < 30
keV) [Henke]_, Brennan & Cowan (30 eV < *E* < 509 keV) [BrCo]_ and Chantler
(11 eV < *E* < 405 keV) [Chantler]_.

    .. note::
        The tables of f'' factors consider only photoelectric
        cross-sections. The tabulation by Chantler can optionally have
        *total* absorption cross-sections. This option is enabled by selecting
        the data table 'Chantler total (NIST)'.

.. [Henke] http://henke.lbl.gov/optical_constants/asf.html
   B.L. Henke, E.M. Gullikson, and J.C. Davis, *X-ray interactions:
   photoabsorption, scattering, transmission, and reflection at
   E=50-30000 eV, Z=1-92*, Atomic Data and Nuclear Data Tables
   **54** (no.2) (1993) 181-342.

.. [BrCo] http://www.bmsc.washington.edu/scatter/periodic-table.html
   ftp://ftpa.aps.anl.gov/pub/cross-section_codes/
   S. Brennan and P.L. Cowan, *A suite of programs for calculating
   x-ray absorption, reflection and diffraction performance for a
   variety of materials at arbitrary wavelengths*, Rev. Sci. Instrum.
   **63** (1992) 850-853.

.. [Chantler] http://physics.nist.gov/PhysRefData/FFast/Text/cover.html
   http://physics.nist.gov/PhysRefData/FFast/html/form.html
   C. T. Chantler, *Theoretical Form Factor, Attenuation, and
   Scattering Tabulation for Z = 1 - 92 from E = 1 - 10 eV to E = 0.4 -
   1.0 MeV*, J. Phys. Chem. Ref. Data **24** (1995) 71-643.


Usage
-----

Chemical formula parser
~~~~~~~~~~~~~~~~~~~~~~~

The parser understands chemical elements, optionally followed by atomic
quantities or weight percentages. A group of atoms can be enclosed in
parentheses and assigned a common quantity or wt%. Some examples are given
above the edit line. For example, `Cu%1Zn%1((Al2O3)%10SiO2)` means 1 wt% of Cu
and 1 wt% of Zn in an aluminosilicate matrix composed of 10 wt% of alumina in
silica.

For the search of an unknown elemental concentration, give `x` to the element
of interest.

Calculation of mass and absorption step for powder samples
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. note::

    You typically do not need the calculated values at exactly the edge
    position but rather at an energy somewhere above it. The list of edges
    offers the edge positions plus 50 eV. You are free to specify any energy
    within the range of the selected tabulation.

The most typical application is the calculation of the mass of a powder sample.
The optimal *optical* sample thickness μd depends on the absorption levels
selected for the ionization chambers (see below). Typically, μd is between 2
and 3 (e.g. for a 17.4% absorption level for the 1st chamber and a 50% level
for the 2nd chamber, the optimal thickness is 2.42). However, if you get the
absorption step > 1.5 (reported by the drop-down list "absorptance step = "),
it is recommended to reduce the sample mass to avoid the potential thickness
effect due to possible inhomogeneity in the wafer. If your sample is diluted
and you get a very low absorption step, do not try to make the wafer thicker
hoping that you will get better spectra -- you will not: the optimal thickness
gives *the best* signal-to-noise ratio (it is in this sense optimal). You can
only try to measure your absorption spectra with another registration
technique: in fluorescence or electron yield modes.

+---------------+---------------+
| |SNtransm050| | |SNtransm100| |
+---------------+---------------+

.. |SNtransm050| imagezoom:: _images/SNtransm050.png
   :scale: 50 %
   :loc: upper-left-corner
.. |SNtransm100| imagezoom:: _images/SNtransm100.png
   :scale: 50 %
   :loc: upper-right-corner

Calculation of thickness and absorption step for samples with known density
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Here you can calculate the thickness of the sample with known density (usually,
a foil). Commercial foils are highly homogeneous in thickness, so that you may
ignore large step jumps and pay attention to the total μd only.

Calculation of gas pressure for ionization chambers
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. caution::

    For nitrogen, do not forget the 2: N2, not just N!

Start with the 2nd ionization chamber (IC). If a reference foil is placed
between the 2nd and the 3rd IC, the fraction of x-rays absorbed by the 2nd IC
is usually set to 50%. If the reference foil is not needed, one can select the
total absorption (100%). For these two cases the optimal absorption of the 1st
IC at a certain μd is found from the figures above showing the levels of
signal-to-noise ratio.

For exploring mixtures of several gases, give the gases in parentheses, e.g.
as (Ar)(N2). Each gas will get a slider defining its partial pressure. The
program will calculate the molar weight of each gas and update the chemical
formula and the total attenuation.

Calculation of unknown elemental concentration
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Case 1: *You know the composition of the matrix*
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

You need an absorption spectrum taken without the sample (empty spectrum) but
with the same state of the ionization chambers. You then subtract it from the
spectrum of the sample, e.g. in VIPER, and get a real (i.e. not vertically
shifted) absorption coefficient. Determine the value of μd above the edge
(μTd), the edge jump (Δμd) and its uncertainty (δμd). Specify the chemical
formula with x.

Case 2: *You know the sample mass and area*
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

Determine the edge jump (Δμd). For the pure element find such a value for μTd
that the absorption step in the pull-down list be equal to your experimental
Δμd. This will give you the mass of the element of interest. Just divide it by
the total mass to get the weight percentage.

Finding scattering factors f''
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

If you need to know the scattering factor f'' at different energies and/or its
jump at an edge (Δf''), XAFSmass provides a graphical tool for this.

For example, you may need these values to determine the composition of a binary
compound if you have the experimental edge heights at two edges. The absorption
step Δμd at an absorption edge of energy E is proportional to Δf''ν/E, where ν
is the amount of (resonantly) absorbing atoms in mole. Hence, the atomic ratio
of two elements in the same sample is
:math:`\nu_A/\nu_B = (\Delta\mu d)_A/(\Delta\mu d)_B\cdot[\Delta f_B''
/\Delta f_A'' \cdot E_A/E_B]`. For binary compounds
:math:`{\rm A}_x{\rm B}_{1-x}` the concentration :math:`x` is calculated as
:math:`x = (\nu_A/\nu_B)/[1+(\nu_A/\nu_B)]`.

"""
__module__ = "XAFSmass"
__versioninfo__ = (1, 7, 0)
__version__ = '.'.join(map(str, __versioninfo__))
__author__ = \
    "Konstantin Klementiev (MAX IV Laboratory), " +\
    "Roman Chernikov (NSLS-II)"
__email__ = \
    "konstantin.klementiev@gmail.com, rchernikov@gmail.com"
__date__ = "13 Jun 2025"
__license__ = "MIT license"
