kkcalc2.asf_database

This module is the atomic scattering factor database module for KK calc.

It’s primarily used to generate expected atomic scattering factors of a given stochiometry. This can be used to extend an existing spectra to calculate a more reliable KK-transform, or to generate basic model spectra.

Data is sourced from - Briggs and Lighthill, 1976, J. Phys. Chem. Ref. Data, 5, 581-837, - Henke et al., 1993, At. Data Nucl. Data Tables, 54, 181-342.

The atomic scattering factors found in ASF.json are calculated using asf_generator_script.py. These scattering factors can be accessed via the ASF_DATABASE variable in this module, or can be loaded using the load_asf_database function.

Each element in the database is a dictionary consisting of the following keys: - ‘E’: A numpy array of N+1 photon energies corresponding to intervals of the scattering factor data. - ‘Re’: A numpy array of N-3 real coefficient of the scattering factor. TODO: Why is this N-3? - ‘Im’: A 2D numpy array of dimensions N, 5, with values of 5 piecewise polynomial coefficients for the imaginary part of the scattering factors, corresponding to the energies intervals.

Modules

db_generator_script	This module accumulates optical database data.
db_loader	The loading module for the atomic scattering factor database.