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d0ac559e64 |
Open a file whose sample axis does not turn
The reader looks for the goniometer by walking every leaf of /entry/sample/transformations and calling ReadAxis on each, stopping early only at an axis that is scanning. Not every leaf is an axis: the writer's own AXISNAME_end and the two rotation-width scalars carry units and nothing else, and ReadAxis threw when transformation_type was absent. A sweep survived on alphabetical order alone - omega sorts before omega_end, so the walk stopped before reaching it. A stationary axis never stopped, reached omega_end, and the open failed outright with "Cannot open attribute transformation_type". This branch is what made that reachable, by giving a still and a grid scan a spindle that stands still: rugnux read a grid-scan master, got a stationary axis, wrote _process.h5 through the goniometer path - which does emit omega_end - and could no longer open its own output. ReadAxis now treats a missing transformation_type as "not a transformation" and skips it, which is also what makes the search safe against anything a third party leaves in that group. JFJochReader_AxisRecovery covers what the reader has to recover: a sweep, a sweep about an axis that is not called omega, a spindle that does not turn, a grid scan alone and under a turning spindle, and a sweep with the head at a Smargon position. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01VfYvJT5Nb71suJCowRBn5z |
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eb0cb42355 |
Make the saturation limit convert once, in one place
The limit is EXCLUSIVE inside Jungfraujoch - the first value that is no longer a count - and NXmx saturation_value is INCLUSIVE, the highest value that still is one. XDS OVERLOAD and the DIALS trusted_range read it inclusively too. The write side subtracted the count and no read side added it back, so the value fell by one on every write-read-write cycle, unbounded: four chained runs over one dataset gave 32766, 32765, 32764, 32763. It also fed the preprocessor, so one more real count was called saturated after each cycle. SaturationValueFromLimit / SaturationLimitFromValue now carry the conversion, used by the writer and by all three readers (HDF5, the lite receiver, the viewer). JFJochReaderImage's summation test moves from > to >= in the same commit: it was silently compensating for the missing count, and correcting one without the other would have shifted it instead. Two more places said the wrong thing about the same pixels: error_value was GetUnderflow(), which is -1 for an unsigned image - a value no unsigned pixel can hold. The marker those images really carry is UINTx_MAX, and GetImageFillValue() already returned it, so the class held two disagreeing definitions of one marker. bit_depth_readout is now written for unsigned images only. DIALS remaps the top two codes of 2^bit_depth_readout to -1 and -2 whenever the field is present, without looking at the pixel type. For an unsigned image those fall below underload_value and are masked, which is what we want. For a signed one they land INSIDE the trusted range, so a saturated pixel reached DIALS as a trusted count of -2 - on the strongest reflections. Verified with DIALS 3.27: an int32 file now masks both sentinels. The field stays where it earns its keep, since dxtbx cannot read unsigned 32-bit without it. Neither the values themselves nor the wire format change. Verified against NXmx, DECTRIS SIMPLON, Durin (Global Phasing fork), XDS and DIALS 3.27; the chained run now holds at 32766. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01VfYvJT5Nb71suJCowRBn5z |
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ce11cade84 |
Tell a Smargon head position from the spindle by equipment_component
The reader recognised chi and phi by name. phi is an ordinary spindle name in MX, so a file whose rotation axis is called phi had it read back as a head position as well as the spindle - and writing that experiment out again threw, because the sample chain then tried to create phi twice. In the other direction a still with a head position had chi, its alphabetically first stationary axis, adopted as the goniometer. Both are now settled by the file: the axes jfjoch writes for a Smargon carry equipment_component="smargon", the reader takes a head position only from a tagged axis, and skips tagged axes when looking for the spindle. NXmx defines equipment_component as an identifier of the component of the equipment a transformation belongs to, which is what this is; there is no "equipment" attribute in NeXus at all. Adds HDF5Object::AttrExists, since the tag is absent on every file from anywhere else. The two tests assert on the written file - the axis length and the attribute - because the reader cannot see either: it does not look at a shape, and it did not look at the tag. That is the same gap that let the one-image shape through. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01VfYvJT5Nb71suJCowRBn5z |
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842c43a86e |
Send the sample transformation chain in mounting order
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The chain could not be expressed. A goniometer axis, the Smargon chi/phi and a grid stage each travelled by a different route - the `goniometer` map, a private JSON key inside user_data, and `grid_scan` - and nothing said what order they are mounted in. The order cannot go in the `goniometer` map either: that is a DECTRIS stream2 field, and RFC 8949 requires deterministic encoders to SORT map keys, so a map's order is not something a consumer may rely on. So `transformations` is sent as an ordered ARRAY, base first, each element carrying name, type, axis vector and angles. The `goniometer` map and `grid_scan` are still emitted beside it, unchanged, for consumers that only know stream2 - nothing vendor-defined is mutated, and a stream2 consumer sees exactly what it saw before. Smargon chi and phi are ordinary stationary axes that were only ever separate for historical reasons, and they now appear in the chain like any other. They are also read back: reader/ had no smargon support at all, so re-opening a file lost the head position silently. Combined with the earlier change that writes them for a still rather than only alongside a rotation or a grid scan, the round trip is now closed. Metadata version 7. A broker and a writer from different releases must not be mixed across this: an older writer ignores the chain and reads the unordered map, so anything whose order matters - a Smargon position, or a grid scan combined with a rotation - is not reproduced. Said so in docs/CBOR.md and the changelog. CBORSerialize_Start_Transformations asserts the ORDER survives, not just the contents, which is the whole point of the array. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> |
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d2f57975e8 |
Record whether the image is mirrored in Y, and label the .poni orientation
Which way the detector's rows run was decided once, in the module assembly, and never stated again: not on the wire, not in the file, nowhere a consumer could read it. mirror_y was consumed inside the DetectorGeometryModular constructor and discarded. It is now a declared property of the detector setup, carried into the start message, written to HDF5 under detectorSpecific, and read back. Absence means true, which is the MX convention and the only thing Jungfraujoch has ever produced. Deliberately a boolean and not a corner enum: the assembled image can only be flipped in Y, so a four-corner value would encode states that cannot occur. DECTRIS stream2 has no field for this - checked against the specification - so the key is new rather than an extension of theirs, and a consumer that does not know it skips it and behaves exactly as before. The .poni file gains pyFAI's orientation. Without it pyFAI applies its own default, 3 (bottom left), and believes increasing row means physically upwards. The numbers still agreed - a mirror preserves 2theta, so radial integration was never affected - but the azimuth came out with the opposite sense, which matters for cake and sector integration. Declaring orientation 2 is not a one-line addition: it re-anchors Poni1 to the top edge and reverses rot2 and rot3, a row flip being improper. Measured against pyFAI 2026.5.0 by searching all four orientations, both Poni1 anchorings and all eight sign combinations: exactly two combinations reproduce the lab position DiffractionGeometry computes to 1.4e-17 m - the unlabelled form written before, and (orientation 2, Poni1 = height-1-beam_y, +rot1/+rot2/-rot3), which is now written. Calibration_PoniFileAxisConvention pins it. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> |
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b35672a0c3 |
Read any rotation axis by name, and tell a stationary axis from a sweep
Two things the goniometer handling conflated. The axis name is free-form everywhere that writes it - the API imposes only minLength, the CBOR map uses the name as its key, and tests/CBORTest.cpp round trips one literally called "z" - but the reader looked for exactly "/entry/sample/transformations/omega". A sweep recorded as "phi" therefore came back as stills, in the viewer and in rugnux, with nothing to indicate it. The reader now walks the transformations group and takes whichever axis is a rotation, preferring one that turns; the grid scan is read independently rather than as the else-branch of the same test, since a grid scan can be taken at a given head position. Second: "an axis is defined" and "the axis is turning" were the same question, answered inconsistently - GetImagesPerFile checked the increment, IsRotationIndexing did not, and the CBOR decoder deleted zero-increment axes outright so the ambiguity could never surface. GoniometerAxis::IsScanning now asks it explicitly and the call sites go through it, so a stationary axis can be carried without being mistaken for rotation data. That mistake is not hypothetical: RotationIndexerCounter leaves its stride at zero for a zero increment, and Process() then never fires, so indexing would silently never run. Keeping stationary axes is also what lets the writer state where the head was for a still or a grid scan, which is the next step. JFJochReader_Goniometer_NonOmegaName covers the naming case through the writer and back; nothing did before, because both existing round trips use "omega". Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> |
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538f3504d3 |
v1.0.0.rc-161 (#71)
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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> |
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67dca388bd |
v1.0.0-rc.160 (#70)
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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> |
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451310f43d |
v1.0.0-rc.158 (#68)
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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> |
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54c0100e8e |
v1.0.0-rc.157 (#67)
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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> |
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v1.0.0-rc.156 (#66)
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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> |
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v1.0.0-rc.153 (#63)
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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 |