f8c326191f
ScaleAndMerge: Refine partiality model options
leonarski_f2026-02-23 14:43:06 +01:00
3a33944dc4
ScaleAndMerge: Set iteration limit to 10
leonarski_f2026-02-22 10:02:35 +01:00
7535ba56e3
ScaleAndMerge: Add more partiality models
leonarski_f2026-02-22 09:38:00 +01:00
5527fd0aa2
IndexAndRefine: For the moment - symmetry is enforced only if space group and unit cell are both provided
leonarski_f2026-02-20 18:15:17 +01:00
745755184a
ScaleAndMerge: Split code into functions
leonarski_f2026-02-20 15:27:28 +01:00
3819fe5a86
ScaleAndMerge: add option to cluster images for refinement (faster convergence, but pays price in quality)
leonarski_f2026-02-20 11:47:01 +01:00
e6e0f5b2f0
ScaleAndMerge: clean-up (no log residual, no fixed mosaicity, return per-image values)
leonarski_f2026-02-20 11:37:59 +01:00
43c3402198
ScaleMerge: Simplify by removing log residual
leonarski_f2026-02-20 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.
leonarski_f2026-02-20 09:23:34 +01:00
f3e8379a55
jfjoch_process: Write amplitudes at the end into hkl file in addition to mmCIF file (to be improved later)
leonarski_f2026-02-17 13:08:59 +01:00
14402f8175
BraggPredictionRotGPU: Save delta_phi in degrees, not radians
leonarski_f2026-02-09 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
leonarski_f2026-02-09 18:00:23 +01:00
684c3df204
ScaleAndMerge: Fix partiality model
leonarski_f2026-02-09 12:29:48 +01:00
c40a0332e7
jfjoch_process: minor fixes to input parameters
leonarski_f2026-02-09 10:27:47 +01:00
f49cb3a6f0
Revert "CCP4: Add library to save MTZs"
leonarski_f2026-02-09 10:08:39 +01:00
69ebbed8fb
jfjoch_process: Add French-Wilson (completely written by Opus 4.6...need to understand it properly first :) )
leonarski_f2026-02-08 19:02:48 +01:00
6e28ad3523
jfjoch_process: Include scaling - to be tested
leonarski_f2026-02-08 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)
leonarski_f2026-02-08 17:22:02 +01:00
d6265fe589
IndexAndRefine: Save all reflections...to integrate scale and merge
leonarski_f2026-02-08 14:44:26 +01:00
b7a3fb09ef
IndexAndRefine: Fix wrong include file
leonarski_f2026-02-06 11:40:02 +01:00
4edebe888e
IndexAndRefine: Simple optimization was not good enough - using a non-linear solver leads to considerably better predictions.
leonarski_f2026-02-06 11:02:27 +01:00
aac982a239
DiffractionSpot: Consistent definition of rotation angle
leonarski_f2026-02-05 13:46:59 +01:00
cb7e7ad576
XtalOptimizer: Fix test to include phi angle
leonarski_f2026-02-05 11:34:25 +01:00
ae4c28f127
XtalOptimizer: Fix test to include phi angle
leonarski_f2026-02-05 11:26:23 +01:00
e2ab97c09b
XtalOptimizer: Use rotation angle from spot (so it should work for centroid angles)
leonarski_f2026-02-05 11:21:17 +01:00
f9cc99f3c0
SpotToSave: Include phi angle of the spot
leonarski_f2026-02-05 11:18:19 +01:00
a40e4118e6
DiffractionGeometry: Store rotation matrix
leonarski_f2026-02-05 11:15:34 +01:00
ecc924fe4a
RotationSpotAccumulator: Should be a bit faster
leonarski_f2026-02-05 11:00:02 +01:00
1f6477e34f
RotationSpotAccumulator: Works, but super slow
leonarski_f2026-02-05 10:53:50 +01:00