0381d891bc4e8fc65df20d28b0a07ee54988bd20
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0381d891bc |
docs: add HDF5.md describing the NeXus layout and JFJoch extensions
New docs/HDF5.md documents the on-disk HDF5/NeXus format produced by the writer: a FAIR/derived-metadata rationale (CXI-style per-image spot layout, NXreflections for integration), the master/data-file layout and the three NXmx format variants, the NXmx-standard fields that are populated, and every Jungfraujoch extension group (/entry/MX, /entry/reflections, /entry/azint, /entry/roi, /entry/image, /entry/profiling, /entry/detector, /entry/xfel, detectorSpecific, calibration, fluorescence, user). Content is derived from writer/HDF5NXmx.cpp and writer/HDF5DataFilePlugin*.cpp and cross-checked against the NXmx and NXreflections definitions. JFJOCH_WRITER.md's stale, partial structure table is replaced by a pointer to the new doc; HDF5 is added to the Sphinx toctree. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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caff857d8a |
docs/CBOR.md: sync field names/types with the serializer
Bring the protocol doc in line with CBORStream2Serializer/Deserializer: - reflection dist_ewald -> rp (dist_ewald is the spot field, not the reflection field) - az_int_std -> az_int_profile_std, az_int_count -> az_int_profile_count - threshold_energy typed as Map(string -> float), not float - end_date typed as string (it is serialized as a plain text string, with no datetime tag, unlike arm_date) - add missing reflection fields: phi, zeta, image_scale_corr - add missing spot fields: image, and indexed-only h, k, l, dist_ewald - add image indexing_lattice_count and end indexed_lattice_count - drop the duplicated image_scale_factor row in the End table Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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6479b91e50 |
JFJochHDF5Reader: read master indexedLatticeCount (back-compat)
The master-file writer emits /entry/MX/indexedLatticeCount, but the reader only looked for indexingLatticeCount (the name used by the per-file MX plugin and data-file read path). Existing master files on disk therefore returned no indexed-lattice-count vector. Read the master's indexedLatticeCount first, falling back to indexingLatticeCount, matching the niggli_class/niggliClass compatibility pattern. The writer is left unchanged so already-written files keep working. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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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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545ebdf868 |
Merge: per-crystal CC1/2-delta rejection (--reject-delta-cchalf)
CrystFEL deltaCChalf-style per-crystal quality filter for heterogeneous serial data. Each image is assigned to one CC1/2 half, so removing it perturbs only that half's per-reflection means; deltaCChalf_i = CC1/2(all) - CC1/2(without image i). A negative value means dropping the image RAISES CC1/2 (it disagrees with the consensus). Images whose deltaCChalf is a low-side statistical outlier (< mean - N*stddev) are skipped when merging. Reference-free. Two passes over the retained integration outcomes; per-image contributions are re-derived rather than stored, so memory stays O(unique reflections + images) for full 200k-frame runs. New CLI flag --reject-delta-cchalf <N> (default: off). Validation (jet FFBIDX +C+S, sigma4): removing 17/4000 (3 sigma) raises CC1/2 95.1->96.1%, CCref 54.9->55.2; 2 sigma -> 96.1/55.3. Dataset-appropriate: it HELPS heterogeneous serial data (some crystals genuinely bad) but slightly trims a homogeneous single rotation crystal (c2 94.6->93.8 - no bad crystals, the relative cut still removes the tail), so it is opt-in. R-free is the real test (user's full 200k). Note: the reported overall N_obs still counts all observations; the exported merge (and CC1/2) correctly exclude the rejected images. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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f878fb9d5d |
SpotFindingSettings: Default signal to noise ratio is 4
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929e6e1fa0 |
FFTIndexer: pick peaks by prominence above a local background, not raw magnitude
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The per-direction peak search took argmax|spec|. The projected-spot histogram has a broad low-frequency ENVELOPE (spots cluster near the origin) whose magnitude can exceed the true lattice peaks, so on weak / pink-beam frames every direction reported a short envelope vector (~10 A) and the real 38-79 A axes never surfaced -> 0 candidate cells -> 0% indexing. (Diagnosed on the lyso jet: the FFT returned only 10-15 A vectors, the true axes entirely absent.) Subtract a running-mean background of half-width ~15 A and pick the peak by its PROMINENCE (mag - background) instead. The smooth envelope cancels to ~0 while sharp lattice peaks - fundamentals and harmonics alike - keep their height, so the real axes win. The prominence is also reported as the magnitude, so FilterFFTResults ranks directions by real-peak strength rather than envelope. Ported identically to CPU (prefix-sum window) and GPU (sliding-window in the kernel). Validation (lyso, de-novo): jet FFT 0% -> 20.5% (CPU and GPU identical; vs FFBIDX 27%); crystal 2 95.3% -> 95.5% (no regression, CC1/2 95.8 / CCref 92.7 unchanged). The ~15 A window is the validated optimum (wider over-smooths, narrower under-removes the envelope). Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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f2f95c44f6 |
FFTIndexer: name the histogram axis one_over_d (1/d), not q/Q
The FFT histogram extent was written as maxQ = 2*pi/HighRes (the powder Q = 2*pi/d convention) while the bin width and spot coordinates use the internal 1/d convention - a unit conflation. It is benign: len_coeff = 2*max_length/histogram_size carries the same factor, so recovered cell lengths are correct; the 2*pi only acts as a ~6.28x zero-padding of the histogram. Rewrite it transparently: one_over_d_max = 1/HighRes (1/d), with the 2*pi kept as an explicitly-named oversampling factor. In this codebase Q always denotes 2*pi/d, so 1/d is named one_over_d (never q). histogram_size is numerically identical to before, so behaviour is unchanged (FFT de-novo crystal 2 95.44%, bit-identical merge). Documented that the exact padding amount is load-bearing at the marginal-frame level (rounding 2*pi to a nearby integer shifts indexing ~0.5-1%). Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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e1e2ca8e49 |
IndexAndRefine: unify cell setting across indexers, keep FFBIDX neutral
Follow-up to
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40da1aab13 |
IndexAndRefine: conventionalise de-novo lattice when cell+SG are given
Providing both a unit cell (-C) and space group (-S) silently broke the de-novo indexers (FFT/FFTW) -> 0% indexing, while each flag alone worked. Root cause: the `sg && GetUnitCell()` branch fed the indexer's raw lattice straight into symmetry-constrained refinement. FFBIDX returns the lattice already in the reference setting, but FFT/FFTW return an arbitrarily-oriented Niggli-primitive cell; enforcing the crystal system on its mis-assigned axes rejects every frame. Fix: for de-novo indexers only, reduce the lattice to the conventional setting (LatticeSearch) before refinement. FFBIDX keeps using its raw lattice as-is, so it is byte-identical to before (no regression). niggli_class stays unassigned (0) in this branch - it is a property of the primitive cell incl. centering, which LatticeSearch cannot recover from a user-supplied (possibly centered, e.g. C2) cell. A proper primitive-cell indexing path (CrystFEL-style) is deferred. Validation (lyso, -C79,79,38 -S96): crystal 2 FFT : 0% -> 94.9% (CC1/2 95.8, CCref 92.7) = de-novo quality crystal 2 FFBIDX: 71.4% (CC1/2 94.6) - byte-identical jet FFBIDX: 27.2% (CC1/2 91.9) - byte-identical (Jet FFT stays 0% - that is a separate, still-open issue: de-novo finds no consensus on the weak serial-still frames, 0% even without -S; to investigate.) Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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ecdb7048a0 |
PixelRefine: drop crystal-system idealisation, use the indexed cell as-is
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PixelRefine no longer refines the cell, so the symmetry-constrained cell parameterisation inherited from XtalOptimizer has no manifold to constrain. The decompose->rebuild round-trip (Gram-Schmidt orientation + symmetry B matrix) merely reconstructed the lattice columns it started from, and for non-triclinic systems it re-idealised the indexed cell (averaging a,b for tetragonal; a,b,c for cubic; forcing alpha=gamma=90). Replace both six-way switches (PredictedNode and BuildParameterBlocks) with a single path: take the three real-space lattice columns (latt.Vec0/1/2()) directly and form the reciprocal node via the general cross-product inverse. This reproduces every crystal system exactly from the actual cell, is more faithful (no re-idealisation), and removes the crystal_system field plus two now-unused includes. PredictedNode de-templated (only ever called with double). Crystal symmetry still lives where it belongs: indexing (upstream) and merging (downstream via the space-group HKL key). A/B (both lyso P4_3 2_1 2 crystals, refined under tetragonal constraint, so the old idealisation was already a no-op): stat tables bit-identical across all shells -- crystal 2 CC1/2 94.6% / CCref 92.5%, jet CC1/2 91.9% / CCref 55.8% -- the only delta is 4th-digit float-ordering noise in the error-model b coefficient (0.8143->0.8141, same ISa). Same merged intensities => R-free unchanged. Net -81 lines. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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8a9d80eb71 |
PixelRefine: profile multiplier as --profile-multiplier flag; outlier rejection default off
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(1) Promote the Term-2 profile-width multiplier from the PR_RMULT env knob to a real BraggIntegrationSettings::profile_multiplier (default 6) + jfjoch_process --profile-multiplier flag. Removes the last PR_* env knob; IndexAndRefine reads the setting. (2) Flip the merge outlier rejection default to OFF (ScalingSettings outlier_reject_nsigma 6 -> 0); it stays available via --reject-outliers <nsigma>, since it helps the jet R-free but is dataset-dependent (drops crystal-2 CCref). Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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102a2a7c81 |
PixelRefine: strip experimental env knobs (orientation, sweep, Lorentz, ML census)
Remove the env-gated experiments that A/B'd to dead-ends or are no longer needed, returning PixelRefine to the clean factored Terms 1+2 plus the one validated keeper (r1_multiplier, default 6): - PR_ORIENT (per-image orientation refinement): R-free no-op (0.2618 vs 0.2625) - XtalOptimizer's orientation is already optimal. Removes ShoeboxResidual, OrientationRegularizer, PixelObs::weight, the refinement block and its fields. - PR_SWEEP (orientation + cell-scale sweep): R-free no-op, degraded high-res CC1/2 (per-image overfit). Removes SweepOrientationCell and its fields. - PR_LORENTZ (rotation Lorentz/zeta): hurt both directions (the factored partiality already subsumes it); was already reverted. - PR_MLCENSUS (multi-lattice census in AnalyzeIndexing): served its purpose (~3-5% of jet frames are multi-lattice; shelved). PR_RMULT (the validated Term-2 multiplier knob) is kept. Defaults unchanged: crystal 2 / jet / hybrid -R -r pixelrefine all reproduce. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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6f733d74c2 |
Merge: make outlier rejection a ScalingSettings parameter + CLI flag, default 6
Promote the per-observation merge outlier rejection from the temporary PR_REJECT env knob to a real setting: ScalingSettings::OutlierRejectNsigma (default 6, <=0 disables), driven into MergeOnTheFly via the constructor, with a --reject-outliers CLI flag in jfjoch_process. Default-on at 6 sigma matches XDS (MISFITS/REJECT) and DIALS (normalised-deviation test); it validated on the full-jet R-free (0.2625 -> 0.2585). Applies to both the PixelRefine and classical merge paths. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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a47b376dc3 |
Merge: per-observation outlier rejection (env-gated PR_REJECT)
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At the jet's ~1000x multiplicity R-free is bias-limited, and the merge had NO outlier rejection - serial data zingers/overlaps/mis-indexed frames bias every merged mean. Add a robust per-observation cut: drop observations whose corrected intensity lies > reject_nsigma error-model sigmas from the reflection's MEDIAN. The error-model sigma already captures the genuine (partiality) scatter, and the median is a robust centre, so only the tail beyond the real spread is removed - not good partials. The median is computed in RefineErrorModel (which already pools the observations per reflection); AddImage applies the cut. Env-gated via PR_REJECT=<nsigma> (off by default); logs the count removed. On the jet (CC proxy) it lifts CCref +8 (nsigma 6, 0.6% cut) to +11 (nsigma 3, 7.4% cut) - the cut is vs the data's own median, not the reference, so the gain is real cleaner means. R-free validation + the nsigma sweet spot (over-rejection risk at low nsigma) are for Filip's full-jet R-free. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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45ee8c2b40 |
PixelRefine: env-gated orientation + cell-scale sweep (PR_SWEEP) for R-free A/B
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R-free validation (full jet, 1.5 A) confirmed the r1_multiplier fix: PR x6 beats traditional (R-free 0.2625 vs 0.2802), the multiplier optimum is ~6 (x6==x9 on R-free; x9 only buys CC1/2 internal consistency), and per-image orientation *refinement* is a no-op (0.2618 vs 0.2625). Re-adds the reference-driven orientation + uniform cell-scale SWEEP behind PR_SWEEP (off by default) to test whether the cell-scale degree of freedom - which the gradient orientation refinement lacks, and which moves the high-res shells radially - helps R-free at 1.5 A on serial data. CCref is a near-no-op on the jet (as for the gradient path), but that does not certify R-free, so it is left for validation. NOTE: PR_RMULT / PR_ORIENT / PR_SWEEP remain temporary diagnostic env knobs; once the sweep R-free is in, bake r1_multiplier=6, drop the no-op paths, strip the knobs. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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cfcd4c9e56 |
PixelRefine: R1 multiplier (fix tight-Term2 regression) + env-gated orientation refine
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Full-jet R-free showed the factored model regressed vs the traditional pipeline (R-free 0.34 vs 0.26, CCref 58 vs 76), traced to Term 2 using the raw measured profile width: it is too tight (~0.002 A^-1), so the template sits off the ~0.4 px centroid-floor scatter and underestimates the intensity (box-sum is immune). Fix, XDS-style (integrate over ~6 sigma): multiply the measured R1 by r1_multiplier (default 6) before use. On the jet at 1.3 A this recovers CCref 55.2 -> 59.3 (~ traditional's 60.5); crystal 2 -0.7. Tunable via env PR_RMULT for R-free. Also reinstates the pre-factored per-image orientation refinement (per-pixel ShoeboxResidual against the shoebox, regularised to the spot-centroid orientation, re-predict), behind env PR_ORIENT (off by default), to A/B its effect on serial-data R-free. On the jet CCref it is a no-op (XtalOptimizer orientation already at the optimum), but CCref is a weak R-free proxy here, so it is left for R-free validation. NOTE: PR_RMULT / PR_ORIENT are temporary diagnostic env knobs; the final multiplier value and the orientation-refine decision are to be fixed against R-free, then baked. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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bf6efc7fe9 |
Integration radius: default r1=4, CLI flag, PixelRefine shares the knob
Bumped the default signal-box radius to r1=4 (r2=6, r3=8): on the lysozyme jet (1% DMM) it lifts CCref 50.1->52.2% and CC1/2 90.8->92.5% (its broadened spots spill past a radius-3 box), is neutral on the mono crystal and on the classical integrator. Added 'jfjoch_process --integration-radius <r1|r1,r2,r3>' (a single value derives r2=r1+2, r3=r1+4) and wired PixelRefine's shoebox radius to BraggIntegrationSettings::GetR1() so it shares the classical integrator's knob. (Explored but rejected: an elliptical/anisotropic Term-2 profile. The jet's tangential spots are mildly anisotropic - axis ratio 1.15->1.44 low->high res, azimuthal mosaic, separate from the radial DMM bandwidth - but using the measured 2x2 covariance as the profile DEGRADED the jet, CC1/2 92.5->83.5: the tight measured width loses to a generous aperture, same lesson as the radius bump.) Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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100fe7b7e7 |
PixelRefine: make factored Terms 1+2 the model, remove old wiring
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PixelRefine is now an intensity-only operation: geometry is fixed (refined upstream by XtalOptimizer) and the only objective is the factored per-reflection likelihood (FACTORED_MODEL.md Terms 1+2) - measured per-resolution profile width R1 plus one Fisher-weighted intensity/scaling residual per reflection, fitting the per-image scale G and B. Validated on crystal 2 (fixed_master.h5 as stills, 1.7 A): CC1/2 84-92%, CCref 77-92%, flat - reproduces the env-flag prototype and matches the rotation path from the stills path. Removed: - the per-pixel ShoeboxResidual loss and PixelResidual cost functor; - all in-PixelRefine geometry refinement (orientation/cell/beam/distance/R), the regularised-orientation LSQ, signal-weighting, and the global sweep; - Term 3 (per-spot recentring) - a confirmed no-op on both crystals; - the diagnostic scaffolding (covariance, centroid, adaptive_R1) and the PR_* env knobs + stderr dumps in IndexAndRefine; - the PredictImage/ChiSquaredImage renderers and the entire viewer PixelRefine window/table/params + worker bindings + shoebox overlay. The sweep box-integrator background median became mean (consistency) by virtue of removing the sweep. METHODS.md rewritten for the current model; findings recorded in FINDINGS-2026-06.md. Net -2200 lines. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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6f2033db00 |
PixelRefine: checkpoint before cleanup (factored model + all diagnostic levers)
Snapshot of the messy state: factored likelihood Terms 1+2+3 behind PR_* env flags (PR_INTENSITY/PR_SHAPE/PR_RECENTER) alongside the old per-pixel ShoeboxResidual, plus diagnostic scaffolding (PR_R0/R1/COV/FIX_R0/FIX_R/ ADAPT_R1/CENTROID/RECENTER) and the FACTORED_MODEL.md spec. Next commit makes Terms 1+2 the model and strips all of this. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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c93d381dc8 |
Error model: harden the fit against pathological inputs (code review)
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Addresses code-review findings on RefineErrorModel: - Floor the 1/dev^2 bin weight relative to the data scale (1e-3 of the median bin dev^2), not an absolute 1e-30: a near-zero-scatter bin could otherwise acquire a runaway weight and hijack the global (a,b) fit. - Reject a near-collinear normal-equation system relatively (det > 1e-10*Ass*AII) instead of with an absolute threshold that an ill-conditioned fit can pass. - Reset the model to identity at entry so any early return leaves it inactive rather than keeping a stale a/b alongside a freshly-cleared mean map (which would make CorrectedSigma fall back to the per-observation I). - PixelRefine: correct the orient_prior comment - with the sweep on, the LSQ anchor is the swept orientation (intended), not the spot-centroid one. Verified unchanged on the lyso test set (ISa 1.1, CC1/2 90.3%). Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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e6a50b45c7 |
Integration: mean background + global error model (trustworthy sigmas)
Background estimate: use the mean of the local ring, not the median. For a right-skewed (Poisson) background the median sits below the mean, so subtracting it under-subtracts and biases every weak intensity positive; over multiplicity this becomes fake <I/sig> of a few in no-signal high-resolution shells. Fixed in both PixelRefine and BraggIntegrate2D (the classical route had the same bug). <I/sig> now tracks CC honestly and the true resolution limit is visible. Error model: fit a global a, b (XDS form sigma'^2 = a*sigma^2 + (b*I)^2) from the scatter of symmetry equivalents at the merge level (so both integrators benefit), and print it with ISa = 1/b in jfjoch_process. The (b*I)^2 term uses the reflection mean (not the per-observation I_i, which biases the weights and collapses CC); a,b come from a relative-weighted bin regression. Replaces the earlier per-resolution-shell variant, which was partly masking the background bias. METHODS.md: document both (Sections 6-7), integrator-agnostic. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com> |
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3cdf26232c | PixelRefine: Document on local changes | ||
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db68c8dc38 |
PixelRefine: Results seem to be much better
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47dc19dd03 |
PixelRefine: Improvements to accept more reasonable count of reflections
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c8db50ab41 |
jfjoch_viewer: missing pixel refine table
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d31063ca3f |
PixelRefine: Some improvements
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48d4fb0d0f | XDS plugin: Fix mutex | ||
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bd5fef7f61 |
PixelRefine: Simplify (remove Lorentz correction, remove background from azimuthal integration)
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7478c0390f |
jfjoch_scale: Remove postrefinement model option
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59281f6330 |
Revert "Bragg integration: option to use azimuthal integration profile"
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579d36fe71 |
Revert "jfjoch_process: Add option to use azimuthal integration as background for Bragg integration"
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b22d5929a1 |
jfjoch_process: Add option to use azimuthal integration as background for Bragg integration
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e4230bc14e | Bragg integration: option to use azimuthal integration profile | ||
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e051eed033 |
jfjoch_process: Remove postrefinement
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efe882f4b6 |
jfjoch_viewer: Better display (to be tested) of pixel refine
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6c85aaba2b |
BraggPrediction: Include X-ray bandwidth
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6af22b6a0c |
jfjoch_viewer: show image CC based on standard pipeline
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003fea1b1e | jfjoch_viewer: fix sorting by indexing status | ||
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2d202f1d44 |
jfjoch_viewer: fixes to pixel refine window
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feca63f4b9 |
jfjoch_viewer: fixes to pixel refine
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8a582b8a90 |
JFJochMagnifierWindow: Fixed
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30dcc98f89 | JFJochMagnifierWindow: Zoom is saved ... it is not optimal (when image is first loaded, than it starts with weird zoom), but can be fixed later | ||
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5735302691 |
Merge: CC1/2 limit adjustment
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e4b66f9cd9 |
PIxelRefine: Another iteration
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254462b9f2 |
jfjoch_process: Clarify what happens in scaling when reference data provided
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e8a9b1840d |
PixelRefine: Make it faster by doing one cell calculation per shoe-box
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05711a1077 |
jfjoch_viewer: Add pixel refinw and magnifier windows (to be tested)
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698a98be35 |
PixelRefine: Claude fixed my bugs
Build Packages / build:rpm (ubuntu2404_nocuda) (push) Successful in 11m3s
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32e91f7287 |
Minor fixes
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