xrdPlanner 1.0.0

A tool to project X-ray diffraction cones on a detector screen at different geometries (tilt, rotation, offset) and X-ray energies.

xrdPlanner

A tool to project X-ray diffraction cones on a detector screen at different geometries (tilt, rotation, offset) and X-ray energies

• Main application is to visualize the maximum achievable resolution at a given geometry.
• Is able to project diffraction cones for standard samples or directly from cif files.
• Can turn out valuable when planning beamtimes and deciding on the geometry of the experiment.
• The math used is not meant to bring people to the moon but to provide a quick and simple preview.
• The module building code is designed for Dectris PILATUS3 / EIGER2 and SACLA MPCCD Detectors (central hole geometry) but one-module systems like the Bruker Photon II are possible as well.
• It uses python3, numpy, pyqt6, pyqtgraph, pyFAI and Dans_Diffraction.

Short how-to:

• pip install xrdPlanner.
• Type xrdPlanner in a terminal and hit enter.
• Choose a detector and a model from the Detector menu.
• Pick a reference from the Reference menu to plot its contours (pyFAI).
• Drop a .cif file onto the window to draw its contours (Dans_Diffraction), click a contour to get a hkl tooltip.
• Use the units from the Units menu you are the most comfortable with.
• Hover over the grey line at the top to show the sliders. Click it to make it stay open.
• Drag the sliders to change energy and geometry.
• Edit the settings.json file to suit your needs.
• Add all the missing detectors to the detector_db.json file.

Customisation:

• Edit the settings.json file and the detector_db.json files located in the path/to/python/lib/site-packages/xrdPlanner/ folder.
• "geo" determines the startup defaults.
• "plo" customises the general layout and visuals.
• "lmt" sets the limiting values of the geometry/energy sliders.
• I hope the variable naming is self-explanatory.

Latest updates:

• 2023-06-14 Update: Big speed update.
• 2023-06-01 Update: countourpy was dropped, the conics are now calculated directly instead of being evaluated on a grid.
• 2023-05-25 Update: Dans_Diffraction is used in favour of gemmi as it allows the direct calculation of intensities from the cif.
• 2023-04-26 Update: A hkl tooltip is shown on click on a contour (only for cif contours).
• 2023-04-25 Bugfix: Segmented contours are now drawn properly.
• 2023-04-20 Bugfix: Confined slider window mobility to main window area.
• 2023-04-10 Bugfix: Main window aspect ratio on Windows (menu bar within window).
• 2023-04-10 Bugfix: Label size could not be adjusted.
• 2023-04-10 Bugfix: Large angle (2-Theta > 90) contour label positions.
• 2023-04-09 Update: Drop a cif file onto the window to draw its contours (uses Dans_Diffraction).
• 2023-04-05 Update: Uses pyqt6, pyqtgraph and contourpy, dropped matplotlib backend.

Older updates

• 2023-03-23 Update: Settings are saved to (if doesn't exist) or loaded from (if exists) a 'settings.json' file.
• 2023-03-23 Update: Added horizontal offset support and slider.
• 2022-06-07 Update: Added functionality to plot Standard (LaB6, CeO2, ...) contours (needs pyFAI).
• 2022-04-28 Update: Changed contour line generation to accept a list of 2-theta values as input.
• 2022-04-27 Update: Added support for SACLA MPCCD Detectors (central hole geometry).
• 2022-04-25 Bugfix: Calculation of the beamcenter (rotation and tilt).
• 2022-04-25 Bugfix: Unresponsive radio buttons / redrawing the figure.

I hope this turns out to be useful for someone!