A suggestion for Improving GSAS-II - 2D integration and its batch processing

[FortLiy]

While using GSAS-II, I encountered two issues that I believe may be potential areas for improvement, and I would greatly appreciate your advice.

First, when processing a single 2D diffraction image (e.g., TIFF or CBF) by integrating it over different azimuthal angles across 360° (for example, one pattern every 5°), I usually export the results using the stacked CSV file option. However, I noticed that the exported datasets are not strictly ordered by azimuthal angle. Instead of being sorted as 0°, 5°, 10°, …, 355°, the data appear in a mixed order (for example: 0°, 20°, 25°, 30°, …, 100°, 105°, …, then 5°, 10°, 15°, …, 355°). This makes subsequent plotting and further data processing quite inconvenient. I am not sure whether this behavior is intentional or a limitation of the current implementation.

Second, I would like to ask whether GSAS-II can support batch 2D integration in a way similar to FIT2D or pyFAI, i.e., performing azimuthal integration for multiple 2D images automatically and exporting the integrated results as 2D (or image-like) outputs, such as HDF5 or TIFF (tif file must be along with another file mapping 2theta or azimuth angle) files. At present, although azimuthal integration can be performed, it does not seem possible to apply this procedure efficiently to a large number of images in batch mode. In addition, the azimuthal ordering issue mentioned above further complicates such workflows.

**Based on these two points, I was wondering whether future versions of GSAS-II might allow:

Automatic sorting of azimuthal slices by angle when exporting stacked CSV files; and

More flexible batch processing options for 2D azimuthal integration and export.**

Thank you very much for your time and for your continued efforts in developing and maintaining GSAS-II. I would be grateful for any guidance or comments you may have.

[briantoby]

This is a duplicate of #302 and is also discussed in #304