Line Profile Analysis - Output

This repository is related to the analysis of crystals containing dislocations by X-ray diffraction. It is part of a project conducted during a research internship at the laboratory of material and structural sciences of the École Nationale Supérieure des Mines de Saint-Étienne. Three python packages have been developed to conduct line profile analyses based on simulation results:

lpa.input (line profile analysis input generator)
lpa.xrd (line profile analysis x-ray diffraction simulation program)
lpa.output (line profile analysis output analyzer)

Features

The package lpa.output can be used to:

average the simulation output files
export figures presenting the Fourier amplitudes for each harmonic
fit different model for the calculation of the dislocation density
export files and graphics containing information on fits

Installation

The package is indexed on PyPI and installable directly via pip:pip install -U lpa-output

Examples

Simulation output plot

Fits information

harmonic of g;fit L max [nm];rho [m-2];Re [nm];error
1;11.1;4.988005e+14;2.858696e+03;4.069797e-13
1;14.8;4.979192e+14;2.890819e+03;5.930914e-13
1;18.5;4.965587e+14;2.940338e+03;1.819189e-12
1;22.2;4.947938e+14;3.005100e+03;4.697750e-12
1;25.9;4.929201e+14;3.074824e+03;8.668341e-12
1;29.6;4.916342e+14;3.123224e+03;1.011788e-11
1;33.3;4.919718e+14;3.110586e+03;8.914320e-12
1;37.0;4.964844e+14;2.949933e+03;5.894697e-11
1;40.7;5.113804e+14;2.497500e+03;6.995298e-10
2;11.1;4.933120e+14;6.907357e+02;2.384938e-11
2;14.8;4.909804e+14;7.093047e+02;5.555701e-11
2;18.5;4.990565e+14;6.490353e+02;8.397701e-10

Plot of fits

Abbreviations

Some abbreviations are used in the figures:

G: Groma
K: Kamminga
W: Wilkens

User guide

The directory tests/ contains several examples of package module usage. The docstrings are carefully written and it is recommended to refer to the documentation with the help() command.

Line profile analysis output analyser in python

Line Profile Analysis - Output

Features

Installation