Refinement-evaluator

Tool for visualizing Rietveld refinement results By Frederik Gjørup

Citing Reel1.0

The software is open and free for all as stated in the MIT license, however, we kindly ask users to cite the following reference, when relevant:

Gjørup, F. H., Mørch M., & Christensen, M. Reel1. 0 - A visualization tool for evaluating powder diffraction refinements. Journal of Open Source Software 6.66 (2021): 3546. DOI: 10.21105/joss.03546

Running the program

Please run the setup.bat the first time you use the program. After that, run it by running the "runReel.bat" file or double-clicking the corresponding short-cut.
If the program does not open, check that the path to python.exe in "runReel.bat" line 5 is valid.

Files are opened from Files->Open by selected the desired files in the dialog box. NB: The file order might depend on the sorting order of the current folder! Open several datasets by clicking the Add dataset button, and change between them by clicking their names, the Next or Previous buttons, or with ctrl+arrow keys.

"Reel" through frames by dragging the green lines, either in the Surface plots or in the Parameter plot, or by using the arrow keys.

Select which parameters to plot and which axis to plot them on in the Parameter plot menu.

You can change the user defined default settings by editing the ReelUserSettings.py file, and restore the default settings from the Help menu in Reel.

Data formats

Reel accepts several common data formats, but for the full range of option, use the .xyy format, as described in the Reel1.0 Quick Guide.pdf.

MAC Users

Open a terminal in the program folder and run "Refinementevaluatorver1.0.py" in python.

Requirements

Python 3.8.3 (Other versions of python 3 and modules might still work)
Non-built-in python modules:
| Module | Version | pip install command | | ------ | ------- | ------------------- | | PyQt5 | v. 5.14.2 | pip install PyQt5 | | pyqtgraph | v. 0.11.1 | pip install pyqtgraph | | matplotlib | v. 3.3.3 | pip install matplotlib | | numpy | v. 1.19.5 | pip install numpy | | scipy | v. 1.6.0 | pip install scipy |

+ Requirements imposed by the modules. See pip show [module] for more information.

Contributing, feedback, and support

You can open a series of test files intended for debugging by running Refinement_evaluator_ver1.0.py -debug.

All users are welcome to provide feedback, report issues, or suggest changes to the program, either by creating a new issue on the GitHub repository or by contacting me at fgjorup@chem.au.dk.