This repo contains the source code for the automated rietveld strategy testing program that is built on top of Fullprof crystallographic structure refinement software based on the Rietveld crystallographic refinement method.
In order to explore the stability of a Rietveld refinement solution a python script “AlgoRun” was written that uses “FullProf”-s refinement engine. Originally “FullProf” can handle multiple file refinements (by applying the same .pcr file to many diffraction pattern files), however, it does not have a feature for refinement strategy comparison and stepwise execution of refinements on single and/or multiple datasets and using several crystallographic models. The code described in this thesis extends “FullProf”-s functionality by accessing the refinement control file (.pcr file) and directly modifying it programmaticaly. In this way one can test: 1) many variations of the *.pcr file onto one diffraction pattern, where the modification of the *.pcr file can be parametrized as well, 2) evaluation of many diffraction patterns all with various, altered *.pcr files.
The source code is written in python 2.7, migration to python3 is in preparation. The program does not require installation.
Requirement:
- python packages
- numpy
- matplotlib
- pandas
- "Fullprof" sotfrare installed
The program is invoke by the start_0254.py from the command line and it is a interface for running all subroutines from the python files in the repo.