Commit Graph

1217 Commits

Author SHA1 Message Date
leonarski_f fe19ff8ec6 ScaleOnTheFly: WIP: ScalingPostRefResidual
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2026-05-25 09:14:15 +02:00
leonarski_f 6f3bcdd76f ScaleOnTheFly: Add (optional) regularization 2026-05-25 09:13:59 +02:00
leonarski_f 815080940a XtalOptimizer: Fix bugs in XtalOptimizerRotationOnly: mismatch between rotated and omega=0 coordinate system; add regularization of rotation to zero; use reciprocal cell in refinement (no need to do inverse) 2026-05-25 09:06:35 +02:00
leonarski_f dce6ee3d6c XtalOptimizer: Store 1/lambda (not lambda) + add check for very small lambda + set beam center as one parameter block + fix poni rotation convention (rot2 was likely wrong)
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2026-05-24 14:27:56 +02:00
leonarski_f 6621ddb2ef BraggIntegrate2D: Keeps observed x and y positions for reflections
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2026-05-24 12:44:18 +02:00
leonarski_f 752d3e95f1 XtalOptimizer: ChatGPT fix to monoclinic extraction logic
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2026-05-22 21:08:02 +02:00
leonarski_f 952559d3a7 XtalOptimizer: Freeze latt_vec2 for highly regular systems 2026-05-22 20:44:16 +02:00
leonarski_f 65a28b2b34 XtalOptimizer: Zero initialize latt_vec0, latt_vec1, latt_vec2 2026-05-22 20:43:10 +02:00
leonarski_f 41896a7ef2 CHANGELOG 2026-05-22 20:30:37 +02:00
leonarski_f 2e18291256 VERSION: 1.0.0-rc.146 2026-05-22 20:24:11 +02:00
leonarski_f 6ad580d8c1 jfjoch_viewer: Fix shift of labels and pixels 2026-05-22 20:22:19 +02:00
leonarski_f 8d8e9717d0 jfjoch_scale: Align help messages
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2026-05-21 13:40:10 +02:00
leonarski_f 65e4b2fdb9 jfjoch_scale: Fix typo 2026-05-21 11:44:39 +02:00
leonarski_f 8d80c64bed jfjoch_tests: Fix JFJochReader_ReadReflections_VDS
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2026-05-20 12:36:43 +02:00
leonarski_f 805dc7d164 jfjoch_process: Select output format for scaling results
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2026-05-20 10:33:21 +02:00
leonarski_f e59f11cb44 jfjoch_process: Simplify writing result of space group search, without Logger 2026-05-20 10:27:20 +02:00
leonarski_f 8b307a54ee jfjoch_scale: Improve process of reading reflections, particularly with multiple files
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2026-05-20 09:33:09 +02:00
leonarski_f 52281bfd58 jfjoch_process/jfjoch_scale: Improve parameter handling 2026-05-20 08:37:19 +02:00
leonarski_f 18c0d0cf6f Merge: More printing is done directly, 2026-05-20 08:25:43 +02:00
leonarski_f 270e906fe7 jfjoch_process: Introduce long options + image stride 2026-05-20 07:58:56 +02:00
leonarski_f 39823ddb67 General function to write reflections in multiple formats (need to better integrate into jfjoch_scale and jfjoch_process)
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2026-05-19 22:12:42 +02:00
leonarski_f 0eb0c50c66 Merge: Generate R-free flags 2026-05-19 21:04:55 +02:00
leonarski_f e4ff4dca9e ScalingSettings: file format and intensity settings 2026-05-19 17:22:13 +02:00
leonarski_f 1a70c1987a jfjoch_scale: A bit nicer handling of reflection statistics and preparation
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2026-05-18 21:28:09 +02:00
leonarski_f a05ec050ed Merge: Merging happens in MergeOnTheFly class, not in function 2026-05-18 21:09:22 +02:00
leonarski_f c90e4facce CorrelationCoefficient: Separate class 2026-05-18 20:28:28 +02:00
leonarski_f 371a69c5b8 Merge: Fix CC calculation
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2026-05-18 14:04:56 +02:00
leonarski_f d555042dc6 jfjoch_scale: Seems to work (though unstable) 2026-05-18 13:38:23 +02:00
leonarski_f 7c0cc22e47 HDF5: Save per reflection scaling factor 2026-05-18 13:37:55 +02:00
leonarski_f 8371743cbb Merge: Add CCref 2026-05-18 13:13:51 +02:00
leonarski_f 4e2043ec4b jfjoch_viewer: Add Image B-factor 2026-05-18 12:54:24 +02:00
leonarski_f ac907e8aef jfjoch_viewer: Fix displaying per image CC 2026-05-18 12:23:22 +02:00
leonarski_f 68047ef787 ScaleOnTheFly: Make scale factor always positive 2026-05-18 12:18:38 +02:00
leonarski_f 1bc96d0f17 jfjoch_test: Add test for systematic absences
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2026-05-17 21:10:03 +02:00
leonarski_f 980074baf9 UnitCell: Use direct path to gemmi unitcell
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2026-05-17 21:02:46 +02:00
leonarski_f be341e4cce Merge: Apply systematic absences to merging/merging statistics
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2026-05-17 20:56:20 +02:00
leonarski_f 1d3ccdaa00 Add possible reflection and completeness to MergeStatistics
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2026-05-17 20:05:28 +02:00
leonarski_f 39fef1bcef UpdateReflectionResolution: Separate file + clear bug
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2026-05-17 17:11:45 +02:00
leonarski_f f5447b3478 Update resolution of reflections based on consensus unit cell
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2026-05-17 16:23:49 +02:00
leonarski_f 4ca6684252 Merge: Fix ambiguity in names 2026-05-17 16:14:04 +02:00
leonarski_f 8b7bd4c8b6 jfjoch_process: remove printing final rotation lattice 2026-05-17 16:10:33 +02:00
leonarski_f 023e08e80d Integrate consensus unit cell handling 2026-05-17 16:08:48 +02:00
leonarski_f 6185b870cf Merge.h: Clean-up 2026-05-17 14:55:13 +02:00
leonarski_f 079d85628b jfjoch_scale: Clean-up 2026-05-17 14:54:20 +02:00
leonarski_f bb40c9518b Improve handling/calculating merge mask 2026-05-17 14:44:33 +02:00
leonarski_f 1bf70dcae7 Merge: Some clean-up of CC merge mask + add unit cell handling in IndexAndRefine 2026-05-17 14:32:39 +02:00
leonarski_f 25d3f660be HDF5NXmx: Fix
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2026-05-17 14:07:35 +02:00
leonarski_f 19f8d5e776 IndexAndRefine: Keep unit cell dimensions constant when using rotation indexing
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2026-05-17 13:15:22 +02:00
leonarski_f bed03840ea Merge: Mark TODO 2026-05-17 12:35:39 +02:00
leonarski_f 0ceff6e91b HDF5NXmx: Save unit cell after rotation indexing as main one + lattice (in UB-matrix format) + input unit cell as extra information 2026-05-17 12:33:10 +02:00