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5527fd0aa2
IndexAndRefine: For the moment - symmetry is enforced only if space group and unit cell are both provided
2602-scaling-d-limit
leonarski_f
2026-02-20 18:15:17 +01:00
745755184a
ScaleAndMerge: Split code into functions
Filip Leonarski
2026-02-20 15:27:28 +01:00
6eeb9c0449
jfjoch_viewer: Read image scale factor
Filip Leonarski
2026-02-20 15:08:40 +01:00
b5a7ae14ff
jfjoch_tests: Fix ordering of unit cell of lysozyme
Filip Leonarski
2026-02-20 14:12:22 +01:00
ff6e02046a
ScaleAndMerge: Fix still case (though it doesn't really work at the moment)
Filip Leonarski
2026-02-20 13:40:51 +01:00
c33366f3d6
IndexAndRefine: Use mosaicity from indexing for scaling
Filip Leonarski
2026-02-20 13:18:16 +01:00
203eefca66
jfjoch_process: Save scale factors
Filip Leonarski
2026-02-20 11:48:34 +01:00
3819fe5a86
ScaleAndMerge: add option to cluster images for refinement (faster convergence, but pays price in quality)
Filip Leonarski
2026-02-20 11:47:01 +01:00
e6e0f5b2f0
ScaleAndMerge: clean-up (no log residual, no fixed mosaicity, return per-image values)
Filip Leonarski
2026-02-20 11:37:59 +01:00
43c3402198
ScaleMerge: Simplify by removing log residual
Filip Leonarski
2026-02-20 09:28:50 +01:00
eefea7f36b
XtalOptimizer: Don't regularize lattices at input, as this can give problems to downstream procedures. We assume that SearchLattice gave reasonable response. Need to better handle this in the future.
Filip Leonarski
2026-02-20 09:23:34 +01:00
89d827a24f
jfjoch_process: Add resolution limit
Filip Leonarski
2026-02-19 10:29:38 +01:00
67b6096481
Deploy site
gitea-pages
Filip Leonarski (Gitea)
2026-02-19 06:49:28 +00:00
32b681e591
v1.0.0-rc.126 (#33 )
main
1.0.0-rc.126
Filip Leonarski
2026-02-19 07:01:38 +01:00
b78ee35569
XtalOptimizer: Have one function to rebuild lattice from three arrays
2602-residual
Filip Leonarski
2026-02-18 22:30:59 +01:00
50ec0fa1c7
XtalOptimizerTest: Check distance refinement
Filip Leonarski
2026-02-18 22:14:33 +01:00
298ce8fd8e
CHANGELOG
Filip Leonarski
2026-02-18 22:07:15 +01:00
b4d22f0030
VERSION: 1.0.0-rc.126
Filip Leonarski
2026-02-18 22:06:06 +01:00
c6183f2e01
XtalOptimizer: Extend test a bit
Filip Leonarski
2026-02-18 22:02:58 +01:00
5cfd8bcc13
XtalOptimizer: Fix error
Filip Leonarski
2026-02-18 21:17:19 +01:00
7634cd819a
XtalOptimizer: Fix how monoclinic is generated
Filip Leonarski
2026-02-18 20:44:58 +01:00
f05c1977f9
jfjoch_process: output lattice vectors
Filip Leonarski
2026-02-18 20:10:48 +01:00
32b456135f
XtalOptimizer: Improve performance
Filip Leonarski
2026-02-18 20:01:52 +01:00
1ab257af6c
v1.0.0-rc.125 (#32 )
1.0.0-rc.125
Filip Leonarski
2026-02-18 16:17:21 +01:00
cec57aec50
Frontend: updates + fixes
2601-completness
Filip Leonarski
2026-02-18 15:57:03 +01:00
0adf7f2247
CHANGELOG: 1.0.0-rc.125
Filip Leonarski
2026-02-18 15:14:23 +01:00
5ed25b887b
Frontend: Disable quick integration switch when not using spot finding
Filip Leonarski
2026-02-18 15:10:19 +01:00
5e535b9d56
Frontend: Update JavaScript
Filip Leonarski
2026-02-18 15:03:56 +01:00
b38d14a34e
VERSION: 1.0.0-rc.125
Filip Leonarski
2026-02-18 14:48:47 +01:00
838b225a44
OpenAPI: Use generator 7.20.0
Filip Leonarski
2026-02-18 14:35:10 +01:00
b2dda42db9
BraggPrediction: Zeta set to 1.0 for stills, otherwise merging gets weird
Filip Leonarski
2026-02-18 14:32:17 +01:00
b77ba44de1
jfjoch_process: Remove comment about polarization factor
Filip Leonarski
2026-02-18 12:16:26 +01:00
682ce5e418
IndexingSettings: FFT should handle cells up to 500.0 A
Filip Leonarski
2026-02-18 12:16:13 +01:00
08f98dab3c
Definitions: Increase MAX_SPOT_COUNT to 64*1024
Filip Leonarski
2026-02-18 12:15:40 +01:00
ca778992b0
CMake: More options for Ceres backends (to be determined how useful later)
Filip Leonarski
2026-02-18 12:15:07 +01:00
8759d1f8db
Gitea: Add Rocky9 with SLS9
Filip Leonarski
2026-02-18 09:40:28 +01:00
87c8a2e93b
CMake: All packages are named jfjoch, irrespective of slsdet version (for now)
Filip Leonarski
2026-02-18 09:38:57 +01:00
0599f1e918
Remove RotationScanAccumulator
Filip Leonarski
2026-02-18 09:13:02 +01:00
09b74e78e3
CBOR: Fix serialization of h,k,l
leonarski_f
2026-02-17 20:27:02 +01:00
091b3808a4
ScaleAndMerge: Add statistics
leonarski_f
2026-02-17 19:54:37 +01:00
0ed72eb2ea
ScaleAndMerge: Add statistics
leonarski_f
2026-02-17 19:46:28 +01:00
be5dff5370
Reflection: slightly reduce struct size
leonarski_f
2026-02-17 19:23:34 +01:00
f7f13c45e8
Docs: Add jumbo frames
leonarski_f
2026-02-17 18:59:17 +01:00
30791b1da0
MXAnalysisAfterFPGA: Add state management to handle disabling functionality properly
leonarski_f
2026-02-17 18:53:06 +01:00
329be6eb33
ScaleAndMerge: Remove GoF, refactor merging part
Filip Leonarski
2026-02-17 13:56:12 +01:00
21059d1662
CBOR: Add scale factors (work in progress)
Filip Leonarski
2026-02-17 13:43:52 +01:00
957980307f
jfjoch_process: Add anomalous mode
Filip Leonarski
2026-02-17 13:18:40 +01:00
f3e8379a55
jfjoch_process: Write amplitudes at the end into hkl file in addition to mmCIF file (to be improved later)
Filip Leonarski
2026-02-17 13:08:59 +01:00
c4d4b5d570
BraggIntegrate2D: Fix polarization correction division
Filip Leonarski
2026-02-17 13:07:22 +01:00
981c8ce0d4
AzimuthalIntegration: Clear naming for polarization factor
Filip Leonarski
2026-02-17 13:05:45 +01:00
c7bf8c4d13
jfjoch_process: Don't write header row for hkl file
Filip Leonarski
2026-02-17 12:18:05 +01:00
175e938616
BraggIntegrate2D: Lorentz-Polarization correction is not directly applied
Filip Leonarski
2026-02-17 11:56:39 +01:00
411276415e
jfjoch_viewer: Display partiality and reverse LP correction
Filip Leonarski
2026-02-17 11:25:07 +01:00
1295ee9f85
jfjoch_process: Reformat
Filip Leonarski
2026-02-15 19:22:44 +01:00
832bbe4d89
ScaleAndMerge: Minor fixes
Filip Leonarski
2026-02-15 19:22:03 +01:00
f0e17fde60
RotationParameters: More flexibility on moving average size
Filip Leonarski
2026-02-15 10:37:09 +01:00
8325d87982
WriteMmcif: Fix synchrotron site parameters
Filip Leonarski
2026-02-13 20:33:29 +01:00
936b63a7a9
ScaleAndMerge: Intensities come from merging
Filip Leonarski
2026-02-12 21:08:47 +01:00
0ae85a63f9
ScaleAndMerge: sigma calculation included
Filip Leonarski
2026-02-12 20:12:56 +01:00
38199c480f
jfjoch_process: Save reflections as mmCIF (experimental)
Filip Leonarski
2026-02-12 18:09:35 +01:00
1dedd3de33
ScaleAndMerge: Add AI generated sigmas
Filip Leonarski
2026-02-12 17:56:32 +01:00
fd8e263934
jfjoch_process: More fixes
Filip Leonarski
2026-02-11 20:41:52 +01:00
34b24133c7
jfjoch_process: More fixes
Filip Leonarski
2026-02-11 19:59:32 +01:00
161df2f5a1
jfjoch_process: Fixes
Filip Leonarski
2026-02-11 19:31:07 +01:00
de8e8d3a64
jfjoch_process: More options
Filip Leonarski
2026-02-11 16:26:36 +01:00
217e86c23b
ScaleAndMerge: Add option to turn off per image mosaicity
Filip Leonarski
2026-02-11 16:22:45 +01:00
86afb7697e
ScaleAndMerge: Add log-scaling residual
Filip Leonarski
2026-02-11 16:20:14 +01:00
45e4a642f9
ScaleAndMerge: Print full report (for now) and use max number of threads
Filip Leonarski
2026-02-10 08:12:47 +01:00
44802ddac4
Ceres: Build with C++ threads
Filip Leonarski
2026-02-10 08:04:14 +01:00
247ed0e1eb
BraggPredictionGPU: Fix
Filip Leonarski
2026-02-09 20:35:55 +01:00
14402f8175
BraggPredictionRotGPU: Save delta_phi in degrees, not radians
Filip Leonarski
2026-02-09 18:00:44 +01:00
e0fd62df2b
ScaleAndMerge: Fix symbol names k --> g, remove setting first image scale factor to 1 (it is too weak), remove radians
Filip Leonarski
2026-02-09 18:00:23 +01:00
684c3df204
ScaleAndMerge: Fix partiality model
Filip Leonarski
2026-02-09 12:29:48 +01:00
c40a0332e7
jfjoch_process: minor fixes to input parameters
Filip Leonarski
2026-02-09 10:27:47 +01:00
f49cb3a6f0
Revert "CCP4: Add library to save MTZs"
Filip Leonarski
2026-02-09 10:08:39 +01:00
d4d1f6cd9c
CCP4: Add library to save MTZs
Filip Leonarski
2026-02-08 19:55:48 +01:00
58f29409e6
jfjoch_process: Fix
Filip Leonarski
2026-02-08 19:29:00 +01:00
69ebbed8fb
jfjoch_process: Add French-Wilson (completely written by Opus 4.6...need to understand it properly first :) )
Filip Leonarski
2026-02-08 19:02:48 +01:00
6e28ad3523
jfjoch_process: Include scaling - to be tested
Filip Leonarski
2026-02-08 18:45:39 +01:00
7f1f28f8d3
ScaleAndMerge: Merge intensities taken from scaling - variances taken directly from least-squares (with some magic from Opus 4.6, which I don't yet understand)
Filip Leonarski
2026-02-08 17:22:02 +01:00
d6265fe589
IndexAndRefine: Save all reflections...to integrate scale and merge
Filip Leonarski
2026-02-08 14:44:26 +01:00
068ea2eea7
ScaleAndMerge: Further improvement
Filip Leonarski
2026-02-08 14:36:06 +01:00
fb493e8ac2
ScaleAndMerge: Add rotation partiality model
Filip Leonarski
2026-02-08 14:26:08 +01:00
7177d0fed0
BraggPredictionRot: Fix partiality
Filip Leonarski
2026-02-08 14:25:52 +01:00
e15944ab56
Reflection: Save zeta
Filip Leonarski
2026-02-08 13:10:06 +01:00
666b52ffc1
JFJochHDF5Reader: Read delta phi
Filip Leonarski
2026-02-08 13:00:56 +01:00
70343ec058
Reflection: Add delta_phi
Filip Leonarski
2026-02-08 12:39:29 +01:00
b7a3fb09ef
IndexAndRefine: Fix wrong include file
Filip Leonarski
2026-02-06 11:40:02 +01:00
4edebe888e
IndexAndRefine: Simple optimization was not good enough - using a non-linear solver leads to considerably better predictions.
Filip Leonarski
2026-02-06 11:02:27 +01:00
aac982a239
DiffractionSpot: Consistent definition of rotation angle
Filip Leonarski
2026-02-05 13:46:59 +01:00
cb7e7ad576
XtalOptimizer: Fix test to include phi angle
Filip Leonarski
2026-02-05 11:34:25 +01:00
ae4c28f127
XtalOptimizer: Fix test to include phi angle
Filip Leonarski
2026-02-05 11:26:23 +01:00
e2ab97c09b
XtalOptimizer: Use rotation angle from spot (so it should work for centroid angles)
Filip Leonarski
2026-02-05 11:21:17 +01:00
f9cc99f3c0
SpotToSave: Include phi angle of the spot
Filip Leonarski
2026-02-05 11:18:19 +01:00
a40e4118e6
DiffractionGeometry: Store rotation matrix
Filip Leonarski
2026-02-05 11:15:34 +01:00
ecc924fe4a
RotationSpotAccumulator: Should be a bit faster
Filip Leonarski
2026-02-05 11:00:02 +01:00
1f6477e34f
RotationSpotAccumulator: Works, but super slow
Filip Leonarski
2026-02-05 10:53:50 +01:00
392af14013
RotationSpotAccumulator: Add (Claude 4.5 Opus)
Filip Leonarski
2026-02-04 14:46:35 +01:00
787e781eb2
jfjoch_tests: Add more tests
Filip Leonarski
2026-02-04 11:14:32 +01:00
e0b7594429
BraggPredictionRot: Getting it (slowly) right with XDS implementation
Filip Leonarski
2026-02-04 10:49:58 +01:00