CyRSoXS 1.1.8 Release Announcement
We are pleased to announce the release of CyRSoXS version 1.1.8!
What's New
This release focuses on improving numerical stability and reducing artifacts in scattering patterns through a significant enhancement / bugfix to the FFT processing pipeline:
-
DC Component Replacement: Implemented a solution to address numerical instability in FFT outputs by replacing the DC component (index [0,0,0]) with the average of its six face-adjacent neighbors.
-
Modified Processing Pipeline: The DC component replacement is now automatically applied after FFT but before FFT shift in all workflow paths, requiring no user intervention.
-
Higher Quality Results: This approach preserves physically meaningful values near the origin (the DC component was propagated to nearby q-values by the Ewald interpolation) while avoiding having the DC component propagate through subsequent calculations.
Benefits
These improvements are particularly beneficial for:
- ISI calculations - in previous versions, if the affected q-values were not manually cut off before calculating ISI, the results were compeltely erroneous.
- Calculations where precise scattering patterns are critical at low q
Getting Started
The latest version can be accessed through:
- GitHub: https://github.com/usnistgov/cyrsoxs
- Recommended: Conda installation
conda install cyrsoxs
For users of previous versions, this update is fully backward compatible with existing input files and workflows.
We encourage all users to upgrade to this latest version to benefit from these improvements. As always, we welcome feedback and contributions from the community.
For questions or issues, please open a ticket on our GitHub repository.