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cctbx / dxtbx

Diffraction Experiment Toolbox
BSD 3-Clause "New" or "Revised" License
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Add Nonius Kappa CCD format module #741

Open jamesrhester opened 1 week ago

jamesrhester commented 1 week ago

This pull request adds support for Nonius Kappa CCD diffractometers, which are still actively used in a number of labs.

It has been tested against:

  1. Fampridine phase 1 raw dataset
  2. Na2WO4.2H2O dataset

These datasets are from different labs, and consist of multiple scans with different settings for kappa, so they are able to diagnose errors in goniometer geometry. In both cases DIALS successfully indexed around 90% of spots and refined a good crystal unit cell using data from all scans. Merging looked OK.

I have chosen to include polarisation for a single-bounce imperfect monochromator. I suspect addition of phosphor thickness and absorption would improve the merge results but I don't have access to this information.

codecov[bot] commented 1 week ago

Codecov Report

Attention: Patch coverage is 21.73913% with 108 lines in your changes missing coverage. Please review.

Project coverage is 41.59%. Comparing base (e8c2c92) to head (f6e0271).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #741 +/- ## ========================================== - Coverage 41.76% 41.59% -0.17% ========================================== Files 188 189 +1 Lines 16877 17015 +138 Branches 3233 3264 +31 ========================================== + Hits 7048 7078 +30 - Misses 9179 9283 +104 - Partials 650 654 +4 ```