Commit Graph
14 Commits
Author SHA1 Message Date
leonarski_fandClaude Opus 5 06b8c8ed66 Merge statistics: count the observations the merge kept, not the ones it walked
Whenever the merge-time ice-ring mask dropped a band, the per-shell observation
count and hence the reported multiplicity were wrong. On one crystal the lowest
resolution shell read 40780 observations over 1932 unique reflections - 21.1x -
where the truth is 27007 and 13.98x, and the overall redundancy read 12.52
against 12.29. Only counts were affected: intensities, sigmas, R_meas, CC1/2,
completeness and ISa were right throughout, because a masked group carries
merged_I = NaN and never enters those sums.

It looked like double counting and was not - it is a MOVE. Two independent
faults, both in three lines:

total_obs rides on the R_meas re-walk, whose filter deliberately ignores the
ring mask (and, on a search pass, the ice flag) so that R_meas is computed on
the same reflections either way. RmeasUsable therefore differs from MergeUsable
by exactly those two tests, and the observations they admit were being counted
against a `unique` that excludes them.

On the GPU path that count is binned by the GROUP's resolution, and a group
every one of whose observations is masked never has one written - acc[g].d stays
NaN. ResolutionShells::GetShell(NaN) then returned shell 0 rather than nothing:
NaN fails both bound comparisons, falls through to the arithmetic, and
static_cast<int32_t>(NaN) is INT_MIN, which the clamp maps to 0. So the masked
ring's observations were re-labelled into the lowest-resolution shell, four
shells from the ring they came from.

The two paths disagreeing on the same run is what settled it: with the mask on,
the GPU statistics gave shell 0 = 752 and the CPU statistics 423, while the
merged intensities were identical.

Count the merged population instead - acc[g].nh, which the merge already
accumulates per group - and guard the CPU increment with usable_merge. The
rnusable skip stays: any group present in the merged output has at least one
observation passing MergeUsable, and MergeUsable is a subset of RmeasUsable, so
it cannot drop a group that contributes to `unique`.

With the mask off and for_search false the two predicates are identical, so this
is provably inert on every shipped configuration - demonstrated on four
configurations, including one where ice handling is active but the mask does not
fire: the statistics blocks are unchanged. (The reflection lists differ in the
last ulp on 3-12% of lines, but so do two runs of the same binary; that is the
known rotation nondeterminism, and the statistics block is what is stable.)

The NaN guard also removes a silent contamination nobody was looking for. Four
call sites validate a resolution with `d <= 0`, which NaN passes: the Wilson-B
fit and per-shell <I/sigma> (CalcISigma), the per-image resolution plot
(SpotUtils) and the shell Wilson prior (FrenchWilson) were all binning
non-finite d into their lowest-resolution shell. French-Wilson now falls back to
the global mean rather than to that shell's, which is the worst prior available.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
2026-08-06 19:06:00 +02:00
leonarski_fandClaude Opus 5 a95aca382c Remove dead code left behind by recent changes
None of this has a reader:

- ScalingSettings::scaling_regularize and its setter/getter
- ScaleOnTheFlyResult::succesful (never set) and ::time_s (set, never read),
  with the timing that only fed the latter
- JFJochImage::last_fit_viewport_ (written twice, read nowhere) and the
  comment claiming the retry uses it - the retry keys off initial_fit_done_
- JFJochDiffractionImage::ice_ring_width_Q_recipA, and a QtConcurrent include
  in a file that uses none
- an unused gemmi::Op accumulator in the spindle-angle helper
- <random> in Merge.{h,cpp}, from before the half-set split became a hash
- an orphaned comment describing the Ceres B-factor residual deleted in
  014e43a4c, and two trailing comments that had collided on one line

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
2026-07-30 11:29:42 +02:00
leonarski_fandClaude Opus 5 6be94f2be0 Merging: do not subtract a negative intensity's Poisson term
The expected-variance weights decompose an observation's sigma^2 into a
background part and a Poisson signal part, then rebuild the signal part
at the reflection's merged mean. The decomposition subtracted corr*I with
I taken as-is, so a negative I ADDED to the background part: an
observation at I = -1.5 with sigma^2 = 1 came out with a base variance of
2.7 rather than 1.

That inflates the variance of precisely the down-fluctuated observations
the correction exists for. Below about one photon they are then
under-weighted and the merged mean is biased high - the same direction of
error, in the same regime, that weighting by the observation's own sigma
produces. Subtract max(0, I) instead: a negative intensity has no Poisson
signal to remove.

Both users of the decomposition are fixed - the stills merge, where
expected-variance weighting is now the default, and the rotation combine
it was mirrored from, which had it first.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
2026-07-29 09:36:40 +02:00
leonarski_fandClaude Opus 5 16bf3408f0 Address code-review findings; make detection limits detector-driven
One changeset, developed together in response to a review of this branch, so the
files carry several of the changes at once. Full test suite passes (733 cases).

Spot finding
- Split ImageSpotFinder into Detect() (flag strong pixels - the expensive
  per-pixel pass) and ExtractSpots() (CCL + min/max-pix + resolution mask), with
  Run() = both. The per-image min-pix escalation now detects ONCE and repeats
  only the cheap extraction, instead of re-running the whole finder four times
  per frame as it did on the default path. It also keeps the winning attempt's
  spot list rather than re-extracting it, so the frame that is integrated is
  exactly the frame that was scored - which a GPU re-extract could not guarantee
  (float atomic ordering).
- spot_finding_time_s no longer swallows indexing time, and indexing_time_s now
  sums every escalation call instead of reporting only the last.

Detection limits follow the detector
- The azimuthal-integration upper q and the spot-finding high-resolution limit
  are now std::optional, in the C++ structs AND in the OpenAPI schema, and
  resolve to the detector's own maximum (DiffractionExperiment::GetDetectorMaxQ_
  recipA). Adaptive detection reads a pixel's ring from the azimuthal bins, so a
  pixel outside that q range could never be strong - the integration range
  silently bounded what detection could see, regardless of the requested
  resolution limit. Regenerated the C++ and TypeScript clients; the viewer and
  the web frontend each gained a "to detector edge" switch.

Detection defaults are now per workflow (measured, not assumed)
- Stills: adaptive detection, min-pix chosen per image, no resolution clipping.
- Rotation: fixed-threshold finder, min-pix 2, 1.5 A limit.
  On a 33-crystal rotation battery, adaptive detection helped four hard crystals
  but deterministically broke three (a lost space group, a halved indexing rate,
  a collapsed merge), and the detector-edge limit cost indexing on a strong
  rotation set (100.0 -> 96.8%). Each is still overridable by its flag, and
  --no-adaptive-spots is new.

Indexer seed escalation
- Stop escalating once a seed's lattice explains >= 90% of the seed spots.
  Previously any frame with >= 80 spots always paid three indexer calls, online
  broker included.

Merge-consistency filter
- --min-image-cc gated on a per-image CC computed BEFORE the stills partiality
  post-refinement and never refreshed; the refiner now recomputes it, so the
  reported CC describes the data that are actually merged.
- Replaced the per-call cc_mask argument with one MergeOnTheFly flag, so the
  merge, the error model and MergeStats can no longer disagree about which
  images are in (the --scale path merged unfiltered while its statistics were
  filtered).

Per-image B-factor refinement (-B) removed
- Measured on four serial-stills datasets: it is a no-op where the per-image fit
  is well conditioned and actively harmful where it is not (CC1/2 -8.1, R_meas
  +23.2 on the weakest large-cell set, whose fits hit their [-50, 200] bounds on
  14-25% of images). It had also been silently DISCARDED since the partiality
  post-refinement landed - reported but not applied. Rather than fix and keep a
  knob with no demonstrated benefit, the flag and the whole image_scale_b_factor
  chain are gone: setting, scaling fit, message field, CBOR, HDF5 write and
  read-back, per-image plot, OpenAPI enum, viewer column and checkbox, docs.
  ScaleOnTheFly no longer needs Ceres at all - the fit is a linear IRLS.
  (The Wilson per-image b_factor is a different quantity and stays.)

Stills partiality width now fits both of its components
- sigma^2 = gamma0^2 + (gamma_e*d*)^2 instead of a purely angular gamma_e*d*
  with gamma0 pinned to 0. Fitted per crystal by least squares of dist_ewald^2
  on d*^2. The angular-only width is fitted over a d*^2-dense population, so it
  was pinned by the high-resolution edge and collapsed at low d*: median
  partiality 0.008 beyond 13 A for reflections that were plainly recorded, 55%
  of them under the merge's partiality floor, and the survivors divided by those
  values - which inflated the merged low-resolution intensity scale 3.6x
  (~ +9 A^2 of apparent B). Measured on 5000 stills: the ramp flattens to 0.89x,
  no observation is dropped any more (701750 -> 716811), shell-mean CC1/2 and
  R-free improve slightly. Note CC1/2, R_meas, completeness and a B-refining
  R-free are all blind to that ramp, which is why it survived earlier validation;
  the cost is high-resolution R_meas (98.5 -> 101.9 shell-averaged).

Removed dead code from add-then-remove churn
- Prediction-time "still partiality" (unreachable: no setter), the phantom
  IndexingSettings::min_indexed_spot_fraction knob (getter, no setter - now the
  constant it always was), StillsPartialityRefine's caller-less Settings
  constructor and its reference to a long-gone env var, ProcessImage's unread
  bool return, an unused include, and a dead viewer overlay hook.

Also
- Viewer: the magnifier compared a QImage with itself, so its scene rect was set
  once ever and it could not pan into a larger dataset; the hover tail timer
  could fire after leaveEvent and resurrect the resolution readout outside the
  image.
- update_version.sh regenerated the frontend lock file BEFORE bumping the
  version (every release shipped an off-by-one lock), and did git rm/git add on
  a path that has not existed since the client moved to src/client - with no
  set -e, both failed silently.
- fpga/pcie_driver/postinstall.sh tested "[ ! occurrences > 0 ]", which is a
  redirect, not a test, so dkms add never ran.
- Unit tests for the adaptive-threshold host functions, which had none.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
2026-07-27 09:07:00 +02:00
leonarski_fandClaude Opus 4.8 014e43a4c9 Remove non-helping stills merge/scaling knobs
Trims three opt-in stills parameters that did not improve data quality on the
external-reference (PDB R-free) battery and only added code:

- --partiality-uncertainty: the (1-p)/p merge-sigma term was null on all four
  serial-stills datasets of the battery vs their reference structures (and
  neutral-to-harmful at higher coefficients); removed the flag, setting and
  CorrectedSigma term.
- --stills-modulation: the detector-plane flat-field surface was net-negative
  on flooded data; removed the flag, setting and MergeOnTheFly::RefineModulation
  (the rotation modulation in RotationScaleMerge is unaffected).
- --min-indexed-fraction: every value other than the 0.20 default collapsed
  CC1/2; removed the override flag/setter, keeping the fixed 0.20 acceptance
  floor.

Default behaviour is unchanged (all three were off / at their default).

Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
2026-07-25 17:40:48 +02:00
leonarski_fandClaude Opus 4.8 f72b4484e2 Remove dead per-crystal deltaCChalf rejection
Drops the --reject-delta-cchalf flag and MergeOnTheFly::DeltaCChalfReject.
The CLI value was parsed but never consumed (the method had no call site), so
the flag was already a no-op. Wiring it up and testing against an external
reference structure showed it is confirmation bias: on a spurious-crystal flood it
raised internal CC1/2 while CCref (correlation to the true structure) fell, and
it never improved R_meas. The merge weights are already correct; per-crystal
merge-side rejection has no genuine lever here.

Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
2026-07-25 15:05:06 +02:00
leonarski_fandClaude Opus 4.8 cbc6a85157 Debias stills merge with expected-variance weighting
The serial-stills merge (MergeOnTheFly::CorrectedSigma) weighted each
observation by 1/sigma^2 using the observation's OWN sigma. Below ~1
photon the Poisson signal part of that sigma correlates with the
observation's up/down fluctuation, so the inverse-variance mean is
biased low: an up-fluctuated observation acquires a larger sigma and is
over-downweighted. The rotation combine (RotationScaleMerge::
process_rawrun) already avoids this by rebuilding the signal variance at
the pooled estimate; the stills path did not.

Decompose each observation's variance into a background/read part (kept
per-observation) and a Poisson signal part, and rebuild the signal part
at the reflection's expected <I>. Bit-identical when an observation sits
at its reflection mean; only weak-shell weights move. Now default on, so
the stills path matches the rotation path;
--no-expected-variance-merge restores the old observed-sigma weighting.

Validated by paired refinement (phenix, 5 free-set seeds, byte-identical
free flags across arms): R-free-neutral on strong lysozyme and lower
R-free on weak serial-stills data checked against an independent
deposited model (6/6 seeds). The CC1/2 dip on strong data reflects
precision, not accuracy. Applies to both offline rugnux and the online
broker stills merge.

Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
2026-07-22 22:50:25 +02:00
leonarski_f 67dca388bd v1.0.0-rc.160 (#70)
Build Packages / Unit tests (push) Skipped
Build Packages / build:windows:cuda (push) Successful in 18m44s
Build Packages / build:viewer-tgz:cpu (push) Successful in 6m11s
Build Packages / build:viewer-tgz:cuda (push) Successful in 6m54s
Build Packages / build:rpm (rocky8_nocuda) (push) Successful in 9m40s
Build Packages / build:rpm (rocky9_nocuda) (push) Successful in 10m41s
Build Packages / build:rpm (ubuntu2204_nocuda) (push) Successful in 10m10s
Build Packages / build:rpm (ubuntu2404_nocuda) (push) Successful in 10m4s
Build Packages / build:rpm (rocky8_sls9) (push) Successful in 11m5s
Build Packages / build:rpm (rocky9_sls9) (push) Successful in 12m23s
Build Packages / build:rpm (rocky8) (push) Successful in 11m30s
Build Packages / build:rpm (rocky9) (push) Successful in 12m51s
Build Packages / build:rpm (ubuntu2204) (push) Successful in 12m8s
Build Packages / build:rpm (ubuntu2404) (push) Successful in 11m21s
Build Packages / DIALS test (push) Successful in 13m22s
Build Packages / XDS test (durin plugin) (push) Successful in 9m2s
Build Packages / XDS test (JFJoch plugin) (push) Successful in 7m55s
Build Packages / XDS test (neggia plugin) (push) Successful in 5m57s
Build Packages / Generate python client (push) Successful in 23s
Build Packages / Build documentation (push) Successful in 57s
Build Packages / Create release (push) Skipped
Build Packages / build:windows:nocuda (push) Successful in 10m24s
This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use.

* rugnux: Add `--model model.pdb` - score the merged data against an atomic model and compute initial maps. It reports R-work/R-free (scaling the model to the observed amplitudes with an overall scale, an anisotropic B and a flat bulk solvent - the standard few-parameter model, so a batch of maps stays directly comparable) and writes 2Fo-Fc / Fo-Fc electron-density maps (CCP4) plus a map-coefficient MTZ. The structure itself is not refined; the model is only re-fractionalised into the data cell.
* rugnux: The merged reflection output now carries French-Wilson amplitudes (|F| and its sigma) next to the intensities - MTZ `F`/`SIGF`, mmCIF `_refln.F_meas_au`, and the text HKL - computed with the correct centric/acentric Wilson prior and epsilon multiplicity, so a downstream program (e.g. phenix.refine) can refine against amplitudes. The intensity columns are unchanged.
* rugnux: R-free test-set flags are now assigned deterministically and consistently across symmetry - a Bijvoet pair I(+)/I(-) is never split between the work and free sets, and the assignment is a reproducible per-hkl hash that depends only on the reflection index, so every dataset of one crystal form gets the same ~5% free set (what a multi-dataset campaign such as PanDDA needs). On small data the fraction is floored so the test set stays large enough for a stable R-free (~500 reflections, capped at 10%); it stays flat at 5% on ordinary data. When a reference MTZ carries a `FreeR_flag` column its test set is imported instead, letting a whole campaign inherit one shared free set.
* rugnux: A reference MTZ (`--reference-mtz`) can now fix the space group and cell for rotation data too (previously rejected), without being used to scale - the rotation merge stays self-consistent. When the crystal has an indexing (merohedral) ambiguity - a lattice symmetry higher than its Laue symmetry, e.g. P3/P4/P6/C2 - the reference also resolves it: each candidate reindexing (identity plus the twin-law cosets of the metric symmetry) is scored by its intensity correlation against the reference and the data are re-merged in the best-correlating one. This is a metric-preserving relabelling of hkl (the cell is unchanged) and a no-op for a holohedral crystal such as lysozyme.
* rugnux: `--model` validation now aligns the data to the model before scoring - the observed reflections are reindexed into the model's enantiomorph when the two differ only by hand (indistinguishable from merged intensities). A merohedral indexing ambiguity is resolved against the reference MTZ when one is given (so a whole campaign shares one indexing convention); only with a model and no reference does validation fall back to fitting each candidate reindexing and keeping the lowest R-free.
* rugnux: De-novo symmetry - recover a genuine high-symmetry group whose data are imperfectly scaled. Such a merge's within-orbit chi² lands just past the self-consistency bound (each real symmetry step adds a little systematic scatter), right where a merohedral twin also lands, so the chi² ratio alone cannot separate them. The candidate is now rescued when the extra intensity-proportional systematic error it invokes stays small relative to the confirmed subgroup - a genuine symmetry step gains multiplicity without inflating the merge error model's b, whereas a twin forces non-equivalent reflections together and b balloons. Fixes cubic insulin (I23 instead of I222) with no change to any other crystal in the test battery, including the twins that must stay in their lower symmetry.
* Docs: Document the French-Wilson amplitude estimation, R-free flagging, reference-based space-group/ambiguity resolution, and model-based validation/maps in CPU_DATA_ANALYSIS.md.
* Frontend: The status-bar pill now shows a progress bar during detector calibration (previously only during measurement), and the calibration state and its button are labelled "Calibration"/"CALIBRATE" (the internal `Pedestal` state name is unchanged for back-compatibility).Reviewed-on: #70

Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-07-19 09:39:28 +02:00
leonarski_f dd0bffb283 v1.0.0-rc.159 (#69)
Build Packages / Unit tests (push) Skipped
Build Packages / build:windows:nocuda (push) Successful in 11m6s
Build Packages / build:rpm (rocky8_nocuda) (push) Successful in 10m27s
Build Packages / build:rpm (rocky9_nocuda) (push) Successful in 10m54s
Build Packages / build:rpm (ubuntu2204_nocuda) (push) Successful in 9m25s
Build Packages / build:rpm (ubuntu2404_nocuda) (push) Successful in 10m5s
Build Packages / build:rpm (rocky8_sls9) (push) Successful in 11m33s
Build Packages / build:rpm (rocky9_sls9) (push) Successful in 11m19s
Build Packages / build:rpm (rocky8) (push) Successful in 12m23s
Build Packages / build:rpm (rocky9) (push) Successful in 13m21s
Build Packages / build:rpm (ubuntu2204) (push) Successful in 12m30s
Build Packages / build:rpm (ubuntu2404) (push) Successful in 11m55s
Build Packages / DIALS test (push) Successful in 13m42s
Build Packages / XDS test (durin plugin) (push) Successful in 9m26s
Build Packages / XDS test (JFJoch plugin) (push) Successful in 6m41s
Build Packages / XDS test (neggia plugin) (push) Successful in 6m12s
Build Packages / Generate python client (push) Successful in 19s
Build Packages / Build documentation (push) Successful in 52s
Build Packages / Create release (push) Skipped
Build Packages / build:viewer-tgz:cpu (push) Successful in 5m29s
Build Packages / build:viewer-tgz:cuda (push) Successful in 6m12s
Build Packages / build:windows:cuda (push) Successful in 18m36s
This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use.

* rugnux: Add `--model model.pdb` - score the merged data against an atomic model and compute initial maps. It reports R-work/R-free (scaling the model to the observed amplitudes with an overall scale, an anisotropic B and a flat bulk solvent - the standard few-parameter model, so a batch of maps stays directly comparable) and writes 2Fo-Fc / Fo-Fc electron-density maps (CCP4) plus a map-coefficient MTZ. The structure itself is not refined; the model is only re-fractionalised into the data cell.
* rugnux: The merged reflection output now carries French-Wilson amplitudes (|F| and its sigma) next to the intensities - MTZ `F`/`SIGF`, mmCIF `_refln.F_meas_au`, and the text HKL - computed with the correct centric/acentric Wilson prior and epsilon multiplicity, so a downstream program (e.g. phenix.refine) can refine against amplitudes. The intensity columns are unchanged.
* rugnux: R-free test-set flags are now assigned deterministically and consistently across symmetry - a Bijvoet pair I(+)/I(-) is never split between the work and free sets, and the assignment is a reproducible per-hkl hash that depends only on the reflection index, so every dataset of one crystal form gets the same ~5% free set (what a multi-dataset campaign such as PanDDA needs). On small data the fraction is floored so the test set stays large enough for a stable R-free (~500 reflections, capped at 10%); it stays flat at 5% on ordinary data. When a reference MTZ carries a `FreeR_flag` column its test set is imported instead, letting a whole campaign inherit one shared free set.
* rugnux: A reference MTZ (`--reference-mtz`) can now fix the space group and cell for rotation data too (previously rejected), without being used to scale - the rotation merge stays self-consistent. When the crystal has an indexing (merohedral) ambiguity - a lattice symmetry higher than its Laue symmetry, e.g. P3/P4/P6/C2 - the reference also resolves it: each candidate reindexing (identity plus the twin-law cosets of the metric symmetry) is scored by its intensity correlation against the reference and the data are re-merged in the best-correlating one. This is a metric-preserving relabelling of hkl (the cell is unchanged) and a no-op for a holohedral crystal such as lysozyme.
* rugnux: `--model` validation now aligns the data to the model before scoring - the observed reflections are reindexed into the model's enantiomorph when the two differ only by hand (indistinguishable from merged intensities). A merohedral indexing ambiguity is resolved against the reference MTZ when one is given (so a whole campaign shares one indexing convention); only with a model and no reference does validation fall back to fitting each candidate reindexing and keeping the lowest R-free.
* rugnux: De-novo symmetry - recover a genuine high-symmetry group whose data are imperfectly scaled. Such a merge's within-orbit chi² lands just past the self-consistency bound (each real symmetry step adds a little systematic scatter), right where a merohedral twin also lands, so the chi² ratio alone cannot separate them. The candidate is now rescued when the extra intensity-proportional systematic error it invokes stays small relative to the confirmed subgroup - a genuine symmetry step gains multiplicity without inflating the merge error model's b, whereas a twin forces non-equivalent reflections together and b balloons. Fixes cubic insulin (I23 instead of I222) with no change to any other crystal in the test battery, including the twins that must stay in their lower symmetry.
* Docs: Document the French-Wilson amplitude estimation, R-free flagging, reference-based space-group/ambiguity resolution, and model-based validation/maps in CPU_DATA_ANALYSIS.md.
* Frontend: The status-bar pill now shows a progress bar during detector calibration (previously only during measurement), and the calibration state and its button are labelled "Calibration"/"CALIBRATE" (the internal `Pedestal` state name is unchanged for back-compatibility).Reviewed-on: #69

Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-07-13 13:54:03 +02:00
leonarski_f 54c0100e8e v1.0.0-rc.157 (#67)
Build Packages / Unit tests (push) Successful in 1h28m28s
Build Packages / build:windows:nocuda (push) Successful in 14m45s
Build Packages / build:windows:cuda (push) Successful in 13m13s
Build Packages / build:viewer-tgz:cpu (push) Successful in 6m47s
Build Packages / build:viewer-tgz:cuda (push) Successful in 7m22s
Build Packages / build:rpm (rocky9_nocuda) (push) Successful in 13m52s
Build Packages / build:rpm (ubuntu2204_nocuda) (push) Successful in 14m16s
Build Packages / build:rpm (ubuntu2404_nocuda) (push) Successful in 13m19s
Build Packages / build:rpm (rocky8_sls9) (push) Successful in 12m50s
Build Packages / build:rpm (rocky9_sls9) (push) Successful in 14m40s
Build Packages / build:rpm (rocky8) (push) Successful in 11m18s
Build Packages / build:rpm (rocky9) (push) Successful in 12m4s
Build Packages / build:rpm (ubuntu2204) (push) Successful in 11m55s
Build Packages / build:rpm (ubuntu2404) (push) Successful in 11m22s
Build Packages / DIALS test (push) Successful in 13m37s
Build Packages / XDS test (durin plugin) (push) Successful in 8m47s
Build Packages / XDS test (JFJoch plugin) (push) Successful in 9m4s
Build Packages / XDS test (neggia plugin) (push) Successful in 7m45s
Build Packages / Generate python client (push) Successful in 34s
Build Packages / Build documentation (push) Successful in 1m4s
Build Packages / Create release (push) Skipped
Build Packages / build:rpm (rocky8_nocuda) (push) Successful in 7m16s
This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use.

* rugnux: Rebrand the offline data-processing subsystem as `rugnux` and consolidate all offline analysis into the single `rugnux` binary - `jfjoch_process` is now `rugnux`, the former `jfjoch_azint` is now `rugnux --azint-only`, and `jfjoch_scale` is now `rugnux --scale` (see the new docs/NAMING.md and docs/RUGNUX.md). Scaling and merging are on by default for rotation and stills (`--no-merge` disables them), replacing the previous opt-in `-M, --scale-merge`.
* rugnux: CLI fixes - default `-N` to all hardware threads, parse numeric option arguments strictly (reject non-numeric or trailing input instead of silently yielding 0), require `--wavelength > 0`, and correct the reproduced command line and `--scale` reference-cell handling.
* rugnux: De-novo space-group improvements - recover genuine high symmetry and centred Bravais lattices from intensities, add an automatic CC1/2 high-resolution cutoff, and report L-test twinning statistics.
* rugnux: Index weakly-diffracting low-resolution rotation data that previously failed (e.g. F-cubic crystals that diffract only to ~4 A on a detector reaching ~1.5 A). The per-frame indexing gate now measures the indexed fraction only within the resolution range the lattice actually diffracts to, so the many sub-diffraction ice/noise spots no longer make the fraction floor unreachable; the two-pass first pass tries several image-sampling schemes (spread across the whole rotation vs a consecutive wedge whose native stride keeps a reflection's rocking curve continuous, letting the FFT resolve a long axis) and keeps the one that indexes the most frames; and the de-novo space-group search no longer discards all reflections (and crashes) when every resolution shell falls below <I/sigma> = 1.
* rugnux: Lower the low-resolution R-meas for strongly-diffracting rotation data - drop edge-of-sweep truncated fulls whose rocking curve was captured below `--min-captured-fraction` (default 0.7 for rotation), and report R-meas only over the observations kept by outlier rejection (matching XDS). The 0.7 default also strips the partiality-extrapolated fulls that dominate the intensity second moment on weakly-diffracting crystals, so the de-novo space-group search is no longer starved by the error-model I/sigma floor and recovers the correct symmetry (e.g. the F-cubic Benas crystals: Benas_3 -> F432, Benas_7 -> P6122, instead of P4/P1); on the reference battery every other crystal keeps its space group.
* rugnux: Write the refined geometry (beam, tilt, axis) to _process.h5 and place non-standard mmCIF items under a reserved `jfjoch` prefix.
* jfjoch_broker: Ordinary acquisition failures (receiver/writer/analysis problems, missed packets, writer disconnect) now return to the Idle state with an Error-severity message, so a run can be retried without an expensive re-initialisation; only failures that leave the detector in an undefined state (new JFJochCriticalException, e.g. PCIe/FPGA faults) go to the Error state and force re-initialisation.
* jfjoch_broker: A synchronous /start now reports its failure to the HTTP caller instead of returning HTTP 200, and an incomplete or truncated dataset (missing packets, writer disconnect) is reported as an error rather than a "reduce frame rate" warning.
* jfjoch_broker: Drop uncollected placeholder rows (number = -1) from the scan_result REST endpoint.
* jfjoch_broker: Fix the inverted per-image compression ratio reported by the Lite receiver (was compressed/uncompressed instead of uncompressed/compressed).
* jfjoch_broker: Bragg integration adds a quantization-noise variance floor with a box-sum fallback, and treats the type-maximum marker as an invalid pixel for unsigned image types.
* jfjoch_writer: Detect file-overwrite conflicts at start for back-channel transports, and reset the writer when end-of-collection finalisation fails.
* jfjoch_viewer: Preview overlays follow the geometry (resolution/ROI arcs, true beam centre, predictions, coral secondary-lattice spots, legend), add save-as-JPEG, and fix an HTTP live-follow memory leak.
* Frontend: Improved aesthetics and usability, and added in-browser pixel-mask and JUNGFRAU-pedestal visualisation.
* CI: Name the Windows installer jfjoch-viewer-* instead of jfjoch-*.Reviewed-on: #67

Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-07-11 07:19:11 +02:00
leonarski_f d6389e12da v1.0.0-rc.156 (#66)
Build Packages / Unit tests (push) Skipped
Build Packages / build:windows:nocuda (push) Successful in 15m31s
Build Packages / build:viewer-tgz:cpu (push) Successful in 5m46s
Build Packages / build:viewer-tgz:cuda (push) Successful in 6m9s
Build Packages / build:rpm (rocky8_nocuda) (push) Successful in 9m25s
Build Packages / build:rpm (rocky9_nocuda) (push) Successful in 10m21s
Build Packages / build:rpm (ubuntu2204_nocuda) (push) Successful in 9m41s
Build Packages / build:rpm (ubuntu2404_nocuda) (push) Successful in 9m18s
Build Packages / build:rpm (rocky8_sls9) (push) Successful in 10m26s
Build Packages / build:rpm (rocky9_sls9) (push) Successful in 11m33s
Build Packages / build:rpm (rocky8) (push) Successful in 10m32s
Build Packages / build:rpm (rocky9) (push) Successful in 12m23s
Build Packages / build:rpm (ubuntu2204) (push) Successful in 10m50s
Build Packages / build:rpm (ubuntu2404) (push) Successful in 10m12s
Build Packages / DIALS test (push) Successful in 12m6s
Build Packages / XDS test (durin plugin) (push) Successful in 8m15s
Build Packages / XDS test (JFJoch plugin) (push) Successful in 7m12s
Build Packages / XDS test (neggia plugin) (push) Successful in 5m35s
Build Packages / Generate python client (push) Successful in 27s
Build Packages / Build documentation (push) Successful in 54s
Build Packages / Create release (push) Skipped
Build Packages / build:windows:cuda (push) Successful in 12m37s
This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use.

* jfjoch_process: Major rotation (rot3d) data processing overhaul - robust profile-fit integration, Cauchy-loss scaling with optional absorption surface, de-novo indexing and space-group/centering determination fixes, and merging statistics + ISa in the mmCIF output.
* jfjoch_process: Add EXPERIMENTAL ice-ring detection (--detect-ice-rings) that excludes ice reflections from scaling.
* Compression: Add BSHUF_ZSTD_RLE_HUFF, make compression size-aware (drop frames that don't fit rather than aborting), and add the jfjoch_recompress tool.
* jfjoch_viewer: Report "Multiple lattices detected" and grey out "Analyze dataset" on a live connection.
* jfjoch_broker: Write smargon chi/phi goniometer positions to NXmx; read sensor thickness/material from HDF5 metadata.
* CI: Build Windows (CUDA and non-CUDA) installers.Reviewed-on: #66

Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-07-03 19:18:56 +02:00
leonarski_f 54c667190f v1.0.0-rc.155 (#65)
Build Packages / Unit tests (push) Successful in 1h26m8s
Build Packages / build:rpm (rocky8_nocuda) (push) Successful in 13m38s
Build Packages / build:rpm (rocky9_nocuda) (push) Successful in 13m45s
Build Packages / build:rpm (ubuntu2204_nocuda) (push) Successful in 13m39s
Build Packages / build:rpm (ubuntu2404_nocuda) (push) Successful in 12m55s
Build Packages / build:rpm (rocky8_sls9) (push) Successful in 13m51s
Build Packages / build:rpm (rocky9_sls9) (push) Successful in 14m35s
Build Packages / build:rpm (rocky8) (push) Successful in 12m28s
Build Packages / build:rpm (rocky9) (push) Successful in 13m20s
Build Packages / build:rpm (ubuntu2204) (push) Successful in 12m15s
Build Packages / build:rpm (ubuntu2404) (push) Successful in 11m43s
Build Packages / DIALS test (push) Successful in 14m21s
Build Packages / XDS test (durin plugin) (push) Successful in 7m48s
Build Packages / XDS test (JFJoch plugin) (push) Successful in 7m52s
Build Packages / XDS test (neggia plugin) (push) Successful in 7m31s
Build Packages / Generate python client (push) Successful in 15s
Build Packages / Build documentation (push) Successful in 53s
Build Packages / Create release (push) Skipped
This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use.

* jfjoch_process: Remove pixelrefine option (replaced with ProfileIntegrate2D)
* jfjoch_viewer: Some graphical improvements.
* jfjoch_viewer: Simplify und unify data analysis settings.
* jfjoch_writer: Add TCP keepalive to increase robustness if jfjoch_broker "dies" in the middle of data acquisition.

Reviewed-on: #65
2026-06-25 22:01:48 +02:00
leonarski_f 75e401f0e5 v1.0.0-rc.153 (#63)
Build Packages / Unit tests (push) Successful in 1h31m59s
Build Packages / build:rpm (rocky8_nocuda) (push) Successful in 8m43s
Build Packages / build:rpm (rocky9_nocuda) (push) Successful in 10m5s
Build Packages / build:rpm (ubuntu2204_nocuda) (push) Successful in 9m27s
Build Packages / build:rpm (ubuntu2404_nocuda) (push) Successful in 8m56s
Build Packages / build:rpm (rocky8_sls9) (push) Successful in 9m24s
Build Packages / build:rpm (rocky9_sls9) (push) Successful in 10m27s
Build Packages / build:rpm (rocky8) (push) Successful in 9m20s
Build Packages / build:rpm (rocky9) (push) Successful in 10m50s
Build Packages / build:rpm (ubuntu2204) (push) Successful in 9m54s
Build Packages / build:rpm (ubuntu2404) (push) Successful in 8m38s
Build Packages / DIALS test (push) Successful in 12m13s
Build Packages / XDS test (durin plugin) (push) Successful in 7m8s
Build Packages / XDS test (JFJoch plugin) (push) Successful in 7m8s
Build Packages / XDS test (neggia plugin) (push) Successful in 7m50s
Build Packages / Generate python client (push) Successful in 16s
Build Packages / Build documentation (push) Successful in 50s
Build Packages / Create release (push) Skipped
This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use.

* jfjoch_broker: Add EXPERIMENTAL pixelrefine mode for image processing
* jfjoch_broker: Allow to load user mask from 8-bit and 16-bit TIFF files
* jfjoch_broker: Add ROI calculation in non-FPGA workflow
* jfjoch_broker: Fixes to TCP image pusher
* jfjoch_broker: Remove NUMA bindings
* jfjoch_broker: Improvements to indexing
* jfjoch_broker: For PSI EIGER, trimming energies are taken from the detector configuration (now compulsory) instead of hardcoded values
* jfjoch_writer: Save ROI definitions and the per-pixel ROI bitmap in the master file; azimuthal ROIs support phi (angular) sectors
* jfjoch_viewer: Major redesign with dockable panels and saved layouts, plus on-canvas creation/move/resize of box, circle and azimuthal ROIs
* jfjoch_viewer: Run jfjoch_process reprocessing jobs from inside the GUI and overlay per-run results

Reviewed-on: #63
2026-06-23 20:29:49 +02:00
leonarski_f fc68a9baed v1.0.0-rc.146 (#56)
Build Packages / Unit tests (push) Skipped
Build Packages / build:rpm (ubuntu2404_nocuda) (push) Successful in 8m34s
Build Packages / build:rpm (ubuntu2204_nocuda) (push) Successful in 10m0s
Build Packages / build:rpm (rocky8_nocuda) (push) Successful in 10m23s
Build Packages / build:rpm (rocky8_sls9) (push) Successful in 10m23s
Build Packages / build:rpm (rocky9_nocuda) (push) Successful in 11m16s
Build Packages / build:rpm (rocky9_sls9) (push) Successful in 11m49s
Build Packages / build:rpm (ubuntu2404) (push) Successful in 8m32s
Build Packages / build:rpm (ubuntu2204) (push) Successful in 9m15s
Build Packages / XDS test (durin plugin) (push) Successful in 7m16s
Build Packages / Generate python client (push) Successful in 16s
Build Packages / build:rpm (rocky9) (push) Successful in 10m12s
Build Packages / Create release (push) Skipped
Build Packages / Build documentation (push) Successful in 47s
Build Packages / DIALS test (push) Successful in 10m18s
Build Packages / XDS test (JFJoch plugin) (push) Successful in 5m46s
Build Packages / build:rpm (rocky8) (push) Successful in 1h41m2s
Build Packages / XDS test (neggia plugin) (push) Successful in 1h59m18s
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
2026-05-28 18:48:35 +02:00