Create interconnected description of LeBailFit group of algorithms

[Alex Buts]

LeBailFit is currently not one but number of algorithms, which depends on each other, e.g. LeBailFit itself needs data prepared in specific format provided by another algorithm. References to the LeBailFit desigh/descrtiption documentation have to be provided on/available from WIKI

The use of the algorithms is seems also depends on understanding the LeBailFit technique

There is specific terminology, which requests description or references to web resources. e.g. number of terms is used in input table workspace (Dtt1,Dtt2,Dtt1t... etc.) They have to be either described in the algorithm description or referred to on the web, not forcing a user search through the FullProf website and reading whole FullProf manual to understand what is going on.

The scripts, provided for the testing of the tickets #5858 and #5306 should be available as examples with detailed description of data formats used or the references to these formats on the web.

The purpose of this ticket is to provide a user who has basic understanding of LeBailFit method with all tools to provide his own fitting.

Test for LeBailFit group of algorithms

It makes more sense to test the group of algorithms related to Le Bail fit together, because they are designed to work together to calibrate powder diffratometer's instrument profile parameters.

About the test

The attached python script for test follows the workflow to calibrate the instrument profile parameters of a powder diffratometer from a measure of LaB6.

The testing script covers the following algorithms:

• CreateLeBailFitInput;
• FitPowderDiffPeaks in robust mode;
• LeBailFit in calculation mode;
• LeBailFit in Monte Carlo mode;
• ProcessBackground;
• RefinePowderInstrumentParameters

How to test

Download the attached Python script ticket6083test.py from this ticket. The data file, PG3_11485-1.dat, can be found in systemtests/data/. The powder reflection file, LB4844b1.hkl, and Fullprof resolution file, 2011B_HR60b1.irf, can be downloaded from here too.

[Wenduo Zhou]

Remove unused data file. Refs #6017 and #6083.

Changeset: 2e8387c180cb0c963b34eaf4c94bd8e7a8efa2bd

[Wenduo Zhou]

Remove unused data file. Refs #6017 and #6083.

Changeset: 2e8387c180cb0c963b34eaf4c94bd8e7a8efa2bd

[Wenduo Zhou]

Remove unused data file. Refs #6017 and #6083.

Changeset: f33d93c377e1b322eeaf9264ccd23122b82a952a

[Wenduo Zhou]

Add data set for test. Refs #6083.

Changeset: 2004a91cbf1b6e613ba27004427ced66fd00a61e

[Wenduo Zhou]

The interconnected description of all Le Bail fit related algorithms is made in the wiki page of LeBailFit?.

[Alex Buts]

I am not an expert in Le-Bail fit but things seems work.

Minor remarks would be to brush-up the description (e.g. Optimization --> ...such as Simplex or -- the sentences hangs nowhere, and I do not know what to add there) and add more links and test descriptions. (e.g. sample 10 in FullProf says me nothing despite I've installed FullProf and tried to find where it is)

I have added the test script provided for the ticket testing as the example of the method which is useful starting point.

[Stuart Campbell]

This ticket has been transferred to github issue ​6929