e7edee6b2ed5bc6a384eea421ced4dc28e911087
2 Commits
| Author | SHA1 | Message | Date | |
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 leonarski_f
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2ba28aea0e |
LoadFCalcFromMtz: fall back to an intensity column when F-model is absent
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PixelRefine's reference can now be a merged/observed-intensity MTZ, not only a calculated F-model. If F-model is missing, read a mean-intensity column (IMEAN, which a jfjoch merge writes; also I/IOBS/Iobs/I-obs, or any 'J'-type column) and use it directly as I_ref (F-model is squared, intensities are not). This enables a SELF-SEEDED / EM-style workflow: run a first pass (traditional integration, or PixelRefine against an external reference) to produce a merge, then re-run PixelRefine with `-z <that merge>.mtz` so it scales against the data's own intensities - free of the reference structure's non-isomorphism bias - and iterate. Verified: a jfjoch IMEAN merge loads as the reference and PixelRefine runs against it (crystal 2, 55279 reflections, CC1/2 94.3). Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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leonarski_f
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fc68a9baed |
v1.0.0-rc.146 (#56)
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This is an UNSTABLE release. The release has significant modifications for data processing - in case of troubles go back to 1.0.0-rc.144. jfjoch_process: Generate a dedicated file (_process.h5), which can be used as a replacement for the _master.h5 file for a reanalyzed dataset. jfjoch_process: Improve the performance of scaling and merging, implement on the fly scaling. jfjoch_writer: All final data analysis results are repopulated in the _master.h5 file. jfjoch_scale: Dedicated tool for rescaling/merging existing data. jfjoch_viewer: Fix bugs where pixel labels where displayed on a wrong pixel. WARNING! Scaling and merging are experimental at the moment, and may not provide reasonable results for the time being. Reviewed-on: #56 |