dials.stills_process performance improvements

[dwpaley]

• Speed up Kapton correction by returning once two Kapton faces intersecting the beam have been found.
• Filter out rare cases where sigma_b (a spot shape parameter) is nonphysically large. This avoids integration hanging in the Kapton correction step when millions of pixels are inside predicted reflections.

Co-authored-by: Aaron Brewster asbrewster@lbl.gov
Co-authored-by: Asmit Bhowmick abhowmick@lbl.gov

[phyy-nx]

One of the performance tweaks here throws out images with sigma b > 0.1 degrees. This is because the kapton correction code churns on these data for images with big unit cells and lots of pixels to integrate with sigma b is large.

Here is a histogram of sigma b values from nearly 600K images from a recent XFEL experiment across several different samples. The two peaks come from two different binning sizes of a Rayonix detector.

We are close enough to the 0.1 degree cutoff in this PR that I'd rather move it to a phil parameter instead of a hard coded parameter. Maybe profile.gaussian_rs.parameters.sigma_b_cutoff = None? We'd override to 0.1 in dials.stills_process. Problem with this is it would only be checked in dials.stills_process, but the parameter is in a dials.integrate phil scope... Might be ok though?

[phyy-nx]

Moved to stills_process-specific phil param. Will merge tomorrow unless there are any comments. Thanks.

[codecov]

Codecov Report

Merging #1846 (fb46edf) into main (a26385a) will decrease coverage by 0.00%.
The diff coverage is 75.00%.

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- Coverage   67.16%   67.15%   -0.01%     
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  Files         617      617              
  Lines       69552    69532      -20     
  Branches     9673     9672       -1     
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- Hits        46712    46695      -17     
+ Misses      20895    20894       -1     
+ Partials     1945     1943       -2