14 Commits

Include renames

Author	SHA1	Message	Date
leonarski_fandClaude Opus 4.8	427f4b3fff	Choose min-pix-per-spot adaptively per image for serial-stills indexing ... For stills indexing the minimum-pixels-per-spot filter is now chosen per image instead of being fixed: the frame is indexed at min-pix 3/2/1 and the setting that maximises indexed-spot count weighted by indexed fraction (n_indexed^2 / n_total) is kept, then integrated once at that min-pix. The fraction factor keeps a smaller min-pix's extra spots only when the lattice actually explains them, so strong frames retain their real weak spots (extending resolution) while noise-flooded frames stay strict. The mode is selected by the presence of --min-pix-per-spot, now optional (SpotFindingSettings::min_pix_per_spot is std::optional<int64_t>): omit it for the adaptive per-image path, give a value to force a fixed min-pix. It applies only to the stills indexing path -- rotation indexing builds one global lattice and keeps a fixed min-pix, and the online receiver and the FPGA host path always carry a concrete value, so neither changes. IndexAndRefine::ProcessImage now returns whether the frame indexed, to drive the per-image selection. Exposed in the jfjoch_viewer spot-finding settings (adaptive-threshold and adaptive-min-pix checkboxes, each greying out the control it overrides); the broker uses neither. Validated on the full rotation regression battery (no regression) and the whole serial-stills target battery at full image count. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>	2026-07-26 18:31:35 +02:00
leonarski_fandClaude Opus 4.8	a43f9bda13	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 KR2/OCP/ NmHR/CTX 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	86f71ed95d	Remove --soft-weight and --local-snr spot-finder options ... Both were opt-in adaptive-spot refinements that did not help. Soft per-spot weighting was index-rate neutral across the battery (re-ranking only bites when spots exceed the max-spot cap, which weak serial data does not reach). The local-SNR gate was neutral on index rate and degraded merged CC1/2 on flooded XFEL data. Drops the flags, ApplyWeights/FilterByLocalSNR, the per-spot weight field, and the by-weight FilterSpotsByCount branch (now strongest-first only). --adaptive-spots itself is unchanged. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>	2026-07-25 17:31:35 +02:00
leonarski_fandClaude Opus 4.8	238d0e11fe	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 (7O8F) 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	00240a44c0	Remove threshold-free persistence spot-detection variant ... Drops --persistence-spots and AdaptiveSpotFinderCPU::RunPersistence (the 0-D topological-persistence detector added in 5a33b0743). It was a research variant that never beat the hard-threshold adaptive detector on a CC1/2 basis and is a GPU dead-end (global candidate sort + union-find), so it is not a production path. The hard-threshold --adaptive-spots detector is unaffected. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>	2026-07-25 12:41:44 +02:00
leonarski_fandClaude Opus 4.8	9415c0483b	Add opt-in local-SNR spot gate and acceptance-fraction knob (serial stills) ... Two opt-in tools for weak serial-stills tuning; both default-off, so the default pipeline is bit-identical (verified: NmHR 7.85% identical to HEAD). --local-snr <sigma> (AdaptiveSpotFinderCPU::FilterByLocalSNR): after the loose per-ring adaptive threshold builds connected-component spots, drop any spot that does not stand this many sigmas above its OWN LOCAL background (robust median/MAD of a square annulus), not just the azimuthal ring mean. On structured-background (XFEL) frames the ring mean underestimates the local diffuse level in some sectors, so the ring threshold floods; a real Bragg peak still stands many local sigmas proud. Validated on XFEL stills to separate real peaks from flood at the pixel level (real median local-SNR ~70 vs flood ~2.6; SNR>=5 keeps ~99.8% of real peaks, ~14% of flood). GPU-portable (a per-spot local reduction). NOTE: on the current battery (NmHR/OCP) it is index-rate/CC1/2 neutral -- the flood that survives as CC clusters overlaps weak-real spots, and only lattice-fit separates those -- but it is the correct tool for genuinely floody data (ice/jet/loosened detector) and the right substrate for the online FPGA path. --min-indexed-fraction <f>: exposes the previously hardcoded 0.20 minimum indexed-spot fraction (AnalyzeIndexing) as a per-run setting. Lowering it admits weaker/sparser crystals; on flooded XFEL data the extra lattices are spurious (pair with --min-image-cc to gate them), on clean synchrotron data there are no marginal frames so it is a no-op -- useful as a gating-experiment primitive. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>	2026-07-24 11:12:22 +02:00
leonarski_fandClaude Opus 4.8	9b209d335d	Add soft per-spot quality weighting for adaptive spot detection ... Add --soft-weight (implies --adaptive-spots): give every detected spot a continuous quality weight in (0,1] and keep the highest-weight spots rather than the brightest, so a deliberately loose detector self-cleans -- bright ice / salt / jet blobs and single-pixel noise no longer evict faint clean Bragg spots from the max-spots cut. The weight is a product of dimensionless gates (AdaptiveSpotFinderCPU::ApplyWeights, computed against the per-ring background the adaptive finder already builds): a logistic ramp in the spot's SNR and a soft size band (rises from one pixel, plateaus, falls for oversized ice/salt/streak blobs). It carries on DiffractionSpot -> SpotToSave and is consumed by FilterSpotsByCount, which ranks by {non-ice, weight, intensity} when requested and by intensity otherwise, so the classic and FPGA paths are unchanged. Honest result: on the serial-stills battery this is index-rate-NEUTRAL. The weighted ranking only changes the outcome when the spot count exceeds the max-spots cap and the weight disagrees with intensity in a way that affects indexing; the adaptive detectors already produce clean spot lists and the weak sets sit under the cap, so re-ranking is a wash there (and a wash, not a regression, on the one set that floods). Its intended benefit -- robustness to ice/jet-contaminated frames and to a loosened detector -- is not exercised by this battery; kept opt-in as the substrate for that. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>	2026-07-23 19:53:55 +02:00
leonarski_fandClaude Opus 4.8	5a33b07435	Add threshold-free persistence variant of adaptive spot detection ... Add --persistence-spots, a second parameter-free detector alongside --adaptive-spots. Instead of a hard per-ring threshold it builds the noise-normalised image z = (I - ring_mean) / sqrt(ring_sigma^2 + read^2) (same per-ring background as the hard variant) and scores every intensity maximum by its 0-D topological persistence: sweeping the height from high to low, each maximum is born and, when its basin meets a taller one at a saddle, dies with persistence = birth - saddle, in sigma. A lone noise spike merges into the background almost immediately (persistence ~1 sigma); a real peak stands many sigma proud. Emitting maxima whose persistence clears the same z(E) significance bar needs no photon threshold and no min-pix, and it deblends touching peaks (each keeps its own maximum). Implemented with the same union-find idiom as the connected-component labeller. On serial stills this auto-adapts with no per-dataset tuning like --adaptive-spots, finding fewer but cleaner (deblended) spots; the hard-threshold variant remains more sensitive on the very weakest data. Both share the per-ring background and read-noise floor. comp_of is allocated lazily so the default and hard-adaptive paths pay nothing. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>	2026-07-23 17:38:18 +02:00
leonarski_fandClaude Opus 4.8	0ed50d91c9	Add self-calibrating adaptive spot detection for offline stills ... The offline CPU spot finder marks a pixel strong when it clears a fixed photon count AND a local-window SNR. The fixed photon floor forces per-dataset tuning: its sweet spot tracks the background level (weak sets want a low threshold, strong or high-background sets a high one) and the usable window is narrow, so users hand-tune --spot-threshold/--spot-sigma per dataset. Add an opt-in --adaptive-spots mode (AdaptiveSpotFinderCPU) that replaces the fixed floor with a per-resolution-ring threshold derived from each image's own noise. Per ring it computes a peak-excluded background mean and sigma (one plain pass + two sigma-clip passes over the assembled photon image, binned by the azimuthal-integration ring index) and sets thr = max( PoissonTail(mean, p), mean + z * sqrt(sigma^2 + read^2) ) with p = false_pixels_per_frame / n_pixels the single portable knob (default 100) and z = Phi^-1(1 - p). The Poisson arm is the correct significance where the background is countable (it carries the sqrt(mean) shot noise, so a bright low-resolution ring gets a high threshold); the read-noise-floored Gaussian arm keeps the threshold physical where the background vanishes (empty high-resolution rings), without which those rings flood. read is a detector-level constant, not a per-dataset knob. Both arms are needed: Poisson alone floods near-zero background, Gaussian alone drops the shot-noise term and under-thresholds bright rings. One --adaptive-spots setting then adapts across a wide range of serial datasets with no per-dataset threshold, matching or beating hand-tuned thresholds and the peakfinder8/xgandalf reference on both weak large-cell and strong serial data, with equal merged R-free. The finder runs on the CPU (offline/viewer path) and reads the host image, which the GPU pipeline already keeps in sync, so it works in either build. The default (non-adaptive) path and the online/FPGA path are unchanged. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>	2026-07-23 17:23:19 +02:00
leonarski_fandClaude Opus 4.8	efe96fe2ae	Add physical partiality post-refinement for stills (default on) ... Replace the frozen scalar-sigma stills partiality with a physical, refined model. Per crystal, refine an orientation tilt (dpsi_x, dpsi_y) against the running merge and recompute each reflection's partiality analytically from the refined geometry (angular Ewald-proximity model, sigma(d*) = gamma_e*d*), with the per-crystal scale G profiled out by the existing robust IRLS - no re-integration. A soft Gaussian prior on dpsi tames weak-data overfit while staying inert on strong data. The merge <-> refine loop iterates a few times. This is now the stills default via ScalingSettings::stills_partiality_refine (on). A single opt-out flag `--simple-stills` reverts to treating every reflection as a full (p=1, single pass). Retires the experimental `--still-partiality` flag. The viewer gains a "Partiality post-refinement (stills)" checkbox in Scaling settings. Validated (integrate-once / --scale): CC1/2 and R_meas both improve on lyso8 (+2.8 / -10), KR2 (+5.6 / -3.4) and LOV (+2.1 / -4); neutral on a pink-beam DMM set (already-full reflections); R-free/R-work down vs a fixed model; competitive with CrystFEL partialator on matched frames. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>	2026-07-23 14:45:43 +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) ... 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) ... 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	451310f43d	v1.0.0-rc.158 (#68) ... 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. * Analysis: The azimuthal-integration solid-angle correction now follows the incidence angle to the detector normal (`cos^3` of that angle) instead of `cos^3(2*theta)`, so it is correct for a tilted detector and matches PyFAI `solidAngleArray` and MAX IV azint (unchanged for an untilted detector). Crystal geometry refinement (`XtalOptimizer`) no longer silently ignores an imported PONI `rot3` (rotation about the beam): it is applied as a fixed rotation in the residual so refinement stays consistent with the rest of the pipeline. Polarization and azimuthal binning already honoured `rot3` through the full PONI rotation. * jfjoch_viewer: Open datasets on the WSL2/UNC filesystem (paths starting `\\`); write processing outputs next to the input file, with a Browse button and independent `_process.h5` / merged `.mtz`/`.cif` toggles; and show the determined space group in the merge-statistics window. * rugnux: Accept an absolute `-o` output prefix in offline processing. * Packaging: The self-contained Linux viewer `.tgz` now bundles cuFFT, so it runs without a system CUDA toolkit (`.deb`/`.rpm` are unchanged, distro-managed). * Docs: Bring the analysis references up to date with the code. `docs/CPU_DATA_ANALYSIS.md` now reflects the unified profile-fit Bragg integration engine, multi-lattice indexing, azimuthal phi binning, the radial parallax/bandwidth profile with sub-pixel centring, the rot3d capture-fraction handling and the automatic CC1/2 resolution cutoff, and drops the descriptions of features that were never implemented (French-Wilson amplitudes, the still excitation-error partiality model); `docs/RUGNUX.md` documents the new `--resolution-cutoff`/`--resolution-cc-target`/`--resolution-shells`, `--min-captured-fraction`, `--mosaicity`, `--reference-column`, the azimuthal correction toggles and the geometry-override options, and corrects the `-N` default. The outdated in-source design notes (ICE_RING_DETECTION, BRAGG_INTEGRATION_ENGINE, NEXTGEN_INTEGRATOR) are removed.Reviewed-on: #68 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>	2026-07-12 19:42:29 +02:00