7 Commits

Include renames

Author	SHA1	Message	Date
jungfrauandClaude Opus 5	16639e9de2	Add up the profile accumulators in an order the schedule cannot change ... Every accumulator in this file that could be an integer already is one, and the spot finder's reduce_rings_shared says why: a preprocessed pixel is an exact int32, integer addition is associative, and a threshold that moves in its last bits between runs flips every pixel sitting on it. Four accumulators here were still floats, and they reach the intensity rather than a diagnostic. * The radial background curve. s_radv and rad_sum sum int32 pixel values, so int64 is not an approximation of the old sum, it IS the old sum - and the curve is subtracted from every reflection's background. * The learned profile grid and its second moments, which are sums of (px - bkg) / I over every strong reflection of the frame. There is no exact integer form, so these are fixed point at 2^20: a quantum of 1e-6 of one I-normalised pixel, far below the Poisson noise of the pixel it came from, and some five orders of headroom inside a signed 64-bit accumulator. * The normalisation total in build_profiles, which divides every cell of the profile - 128 lanes on one address, in arrival order. Now summed as integers, exactly, from the grid it normalises. * The fit's own reductions, s_num and s_den among them, which ARE the fitted intensity. These stay float, so fixed point would be a real precision trade over an unbounded range; instead each warp leaves its total in a slot of its own and every thread adds the slots up by warp index. WARP_ATOMIC_ADD is order-independent for the integer accumulators it was written for and not for these, which is what block_sum is for. With the prediction ordering of the previous commit, a run is now reproducible: the same command on the same images writes byte-identical .hkl and .mtz, at -N 1 and at -N 48, on a 16 Mpx rotation set and on a large-cell one. Before, all four differed. The battery is unchanged where it was ever stable: space group identical on all 24 crystals, reflection count on 20, R_meas on 22. The two that move are the two the battery has always seen move between runs of an unchanged binary - which is the point, since they stop moving now. Total 8m02s against 7m55s, inside the noise of per-crystal times quantised to a second. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_011n8riB6X59oRjkrSHzNPAU	2026-08-23 10:56:02 -04:00
jungfrauandClaude Opus 5	01b619cfd0	Take the double precision out of the box integrator's inner loops ... boxsum summed its ring background in double and compared each ring pixel against a double threshold. The pixels are integers: a sum of at most a thousand int32 values is exact in a 64-bit integer AND exact in a double, so the two agree bit for bit, and comparing an integer against the floor of the threshold accepts exactly the same pixels as comparing it against the threshold itself. Both loops now do integer arithmetic. That was 39% of the card's double-precision pipe on the development machine and about three quarters of it on the production one, where the double rate is unchanged from Turing while the single rate has doubled - so this is worth more there than here. Alongside it, three things in the combine kernel. rr_nusable was computed by a whole extra walk over every observation and then never downloaded or read by anything. sum_wb and sum_cwb have no F in them, so they are the same in all three reweights and only the last round's values are ever used - two thirds of them were two divisions each, discarded. And CombineParams was the one parameter struct in the file without __restrict__, so the compiler could not assume the observation arrays and the freshly allocated fulls arrays were distinct. Measured on a crystal with 66 million partial observations: boxsum 12.2 s -> 8.3 s, the combine kernel 8.0 s -> 7.6 s, whole crystal 1m17s -> 1m12s. Battery 15m32s -> 9m59s. Same space group on all 24 crystals, none failed. Two things measured and NOT kept, recorded so they are not tried again: sorting the raw-hkl runs by length so a warp holds runs of similar length - it trades away the locality of neighbouring runs in the permutation and came out slower (7.6 s -> 8.8 s); and page-locking the integrator's host staging arrays individually - eleven separate registrations of small heap allocations overlap on shared pages and the driver refuses them. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>	2026-08-23 08:24:21 -04:00
jungfrauandClaude Opus 5	c1b85c7e88	Reduce within the warp before the Bragg integration atomics ... fit and boxsum were 80% of GPU time on a crowded crystal - 78 s of it. Neither was bandwidth- or occupancy-bound: both sat at about an eighth of the issue rate the card can sustain, stalled. What stalls them is the block-wide accumulations. Every one has all 128 lanes of the block adding into one shared address, and a shared-memory atomicAdd on a float or a 64-bit integer has no instruction on either Turing or Ada - it compiles to a compare-and-swap retry loop. So those 128 lanes serialise into 128 retries, eighteen times per thread in fit. Summing across the warp first and letting one lane do the atomic leaves four per block instead of 128. That is the whole story: the arithmetic below was worth 2%, the atomics 5.6x. The arithmetic is still worth having, and is what was expected to matter: - compute_shell ran on all 128 threads of a block for a value that belongs to the reflection. It is two software double-precision divisions, on a card whose double throughput is a thirty-second (a sixty-fourth on the production one) of its single. One thread does it now. - The Kabsch inner loop divided by the same weight three times; the compiler emits the whole correctly-rounded sequence each time. One reciprocal now. Likewise the two Gaussian widths and the profile normalisation, which are constant over a reflection's cells and were divided per cell. - boxsum read the pixel before deciding whether it wanted it. The window is the bounding box of an ellipse, so nearly half of it is neither the signal disk nor the background ring, and those slots were fetching a cache line for nothing. Measured: fit 50.8 s -> 9.1 s, boxsum 27.5 s -> 12.1 s. A crowded crystal 2m22s -> 1m58s, a 16M-pixel one 39.5 s -> 37.2 s, the whole battery 12m30s -> 11m35s. Same space group on all 24 crystals, none failed. The integer sums are unchanged - addition is associative. The float ones move in their last bits and become more reproducible, since a fixed shuffle tree replaces whatever order the atomics arrived in. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>	2026-08-23 08:22:16 -04:00
leonarski_f	538f3504d3	v1.0.0.rc-161 (#71) ... 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: significantly better quality of results, and faster.** A large rework of integration, scaling, merging, geometry refinement and space-group determination, together with measurements the program previously made no attempt at - the direct beam before indexing, the beam stop, the goniometer rotation scale, and the stretches of a sweep the crystal did not deliver. A rotation dataset typically gains observations at better <I/sigma> and R_meas, and every `mx` and `scale` run writes a `<prefix>_report.txt` results report modelled on XDS's `CORRECT.LP`. Many defaults moved with it: spot detection is self-calibrating, beam-stop detection and rotation geometry post-refinement are on, resolution limits default to as far as the detector reaches, and ice-ring handling engages only where the crystal is measured to have ice. * **jfjoch_viewer:** the beam-stop shadow, the detector calibration and the beam-centre measurement are reachable from "Analyze dataset"; the settings panel reports how the sample moved and how polarized the beam was; image rendering and interaction are faster. * **Performance:** bitshuffle+LZ4 images are decoded on the GPU rather than on the host, with the bitshuffle inverse fused into preprocessing so the decompressed frame is never held in device memory. * **Broker, writer, packaging and build:** image-slot lifetime and locking fixes, per-image datasets sized by the images actually written, the Debian/Ubuntu broker package renamed to `jfjoch`, and `image_analysis` compiling under MSVC again. **Breaking change to the rugnux command line:** * `--azint-only` and `--scale` are **removed**, replaced by `--mode azint` and `--mode scale`; the full pipeline is `--mode mx` and remains the default. A script passing the old flags now fails with the list of valid modes rather than silently running the wrong one. * `-t`/`--stride` is **refused on rotation data**: skipping frames cuts every reflection's rocking curve, so the combined fulls and their partiality would be measured over frames the sweep never recorded. Select a contiguous range with `-s`/`-e` instead. `--mode azint` and `--force-still` still take a stride. **Breaking changes to OpenAPI** - regenerate the client (`jfjoch-client` 1.0.0-rc.161, `frontend/src/client`) or read the affected fields as optional: * `image_scale_b` is removed from the `plot_type` enum, so a client requesting that plot now gets an error rather than a curve. * `azim_int_settings.high_q_recipA`, `spot_finding_settings.high_resolution_limit` and `spot_finding_settings.low_resolution_limit` are no longer `required`. All three mean "no limit at that end" when unset and are omitted from the response instead of carrying a placeholder value, which raises in a client generated from an rc.160-or-earlier spec. A value of 0 is still accepted and means the same thing. **Breaking changes to the stored formats** - a consumer reading these fields must treat them as optional: * The per-image image-scale B factor is no longer computed, so `/entry/MX/imageScaleBFactor` is absent from newly written HDF5 files and the corresponding key is absent from the CBOR DataMessage and END blocks. Files written by rc.160 and earlier still contain it and still open; nothing in the pipeline reads it any more. * `_reflns.jfjoch_diffrn_ISa` now carries the whole-range `1/sqrt(a*b)` that XDS's ISa denotes, and the error-model `a` and `b` are reported in XDS's convention; the strong-reflection asymptote moves to `_reflns.jfjoch_diffrn_ISa_asymptotic`. **A file written by an earlier version carries the asymptote under the plain `ISa` name.** Reviewed-on: #71 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>	2026-08-13 17:03:10 +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	54c0100e8e	v1.0.0-rc.157 (#67) ... 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) ... 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