ADVISOR · Software development
A Python desktop app that connects a crystal structure to the angles and reciprocal-space coordinates of an X-ray experiment.
Plan a measurement, check the geometry and explore calculated reflections in one visual workspace.
The recording loads a crystal file, previews the structure and sample orientation, opens the scattering-geometry tools, then calculates structure factors and explores different reciprocal-space planes.
Three workflows in action
Each clip shows a working part of the app. Play, pause or expand it to inspect the interface.
Drop in a CIF—a standard crystal-structure file—or enter lattice parameters manually. Set the beam energy and sample orientation, with a visual preview of the crystal.
One setup supplies the experiment parameters to the feature tabs.
Convert instrument angles into HKL coordinates, or work backwards from a target HKL to scattering angles. The geometry view makes the beam and sample orientation visible.
Fixed-angle tools also support planning a sequence of measurement positions.
H, K and L describe the momentum transfer in coordinates tied to the crystal lattice. They connect the instrument geometry to the location being probed in reciprocal space.
Calculate structure factors from the crystal model. Explore reflections in 3D and inspect 2D slices, including planes defined by your own directions.
See how calculated reflection amplitudes vary across reciprocal space.
It combines the scattering contributions of the atoms in a unit cell, including their relative phases. The app visualizes its amplitude, |F|; measured intensity also depends on experimental factors.
Geometry and conversion logic live in Python modules without Qt imports, making the numerical code easier to test and reuse.
Controllers pass crystal and beam parameters to feature tabs, keeping the setup connected across different tools.
Each feature has its own calculator, controller and view, alongside reusable widgets and visualizers.
Scientific libraries: NumPy, SciPy, Matplotlib and Dans_Diffraction. Desktop interface: PyQt5.
Run locally · Explore the source
Install the Python package, launch the app and load your crystal structure.
In your Python environment
python -m pip install advisor-scattering
advisor-scattering