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v1.0.0-rc.164 (#74)
* rugnux now tells you whether a crystal diffracts anisotropically and how far it reaches in each direction, without a second program: a new `9. DIFFRACTION ANISOTROPY` section in `<prefix>_report.txt` and matching `_reflns.pdbx_aniso_B_tensor_*` / `_reflns.jfjoch_aniso_*` items in the merged mmCIF report the anisotropic deltaB, the diffraction limit along each principal direction, and a `NOT DETECTED` / `DETECTED` / `CANNOT DETERMINE` verdict measured against the data set's own systematic error. It is a description only - no intensity is corrected, no reflection is removed, and the merged data do not depend on direction.
* rugnux can hand its integrated observations to another scaling program: `--export-unmerged` writes `<prefix>_unmerged.mtz`, an unmerged MTZ readable by aimless, pointless, careless and `iotbx.merging_statistics`, in `--mode mx` and `--mode scale` alike. Each rotation reflection's partials are summed into one full; `--export-unmerged-partials` writes one row per image instead. Intensities carry the Lorentz-polarization factor and nothing else, since those programs scale the data themselves. Lattice-centring absences are not written; screw and glide absences are.
* rugnux integrates crystals with broad spots better - where it changes anything, per-shell mean I/sigma improves by up to 31% and R_meas by up to 24% - because on rotation data the integration signal radius is now taken from the crystal's own measured spot width instead of a fixed 4 px. `--adaptive-integration-radius=off` restores the fixed radius and an explicit `--integration-radius` still overrides both. The widened radius applies to the final integration pass only, and a pattern too dense for it is re-integrated at 4 px with a note in the log.
* rugnux discards fewer stills reflections for want of a background ring, improving per-shell R_meas over most of the signal-bearing range: the stills background ring now runs to 14 px instead of 12. The gain reverses in shells below a mean I/sigma of about 4.
* rugnux determines the space group with thresholds that mean the same thing on a weak crystal as on a strong one: symmetry operators are scored on resolution-normalised intensities (E squared) instead of raw merged intensities, and a reflection counts as genuinely present on its counting significance instead of on the merged I/sigma, which saturates at the merge's own ISa. The search resolution cut is no longer able to move the answer, and the twin-law H bound moves from 1.70 to 1.85, which stops one class of correct high-symmetry assignment being refused as twinning.
* rugnux says what the space-group search tested and what it could not: the twin-law disagreement H is printed for every operator together with the adopted point group's H ratio and its bound; alternatives that are not on the reported lattice are named with how their cell differs; and a lattice centring the data could not test - the crystal having been integrated on the primitive sub-cell, so the reflections it extinguishes were never measured - is marked `UNTESTED` and warned about where it is adopted, as coming from the lattice metric rather than from the intensities.
* rugnux `--mode scale` re-merges a `_process.h5` in the right symmetry without being told it: the file now records the space group on every run - a two-pass rotation run wrote none before, so re-merging defaulted to P1 - together with the change of basis under `/entry/MX/reindexMatrix` where the lattice was re-seated, and `--mode scale` also reports the Wilson B-factor estimate instead of `WILSON_B= nan`. A file written before this stops with a message naming the two cells and the override to use, instead of failing inside the merge. A third-party reader of a `_process.h5` must apply `reindexMatrix` where it is present.
* rugnux installs on its own, as a package called `rugnux` - `dnf install rugnux` or `apt install rugnux` - instead of arriving inside `jfjoch-viewer`. It pulls in none of the acquisition stack, so a machine that only processes data no longer has to carry the broker, the detector libraries or Qt to get it. Installing it over a `jfjoch-viewer` from rc.163 or earlier, which still owns `/usr/bin/rugnux`, upgrades cleanly rather than failing on the duplicate file.
* rugnux is also a standalone download, built for arm64 as well as x86_64: `rugnux-<version>-linux-{x86_64|aarch64}-cuda<major>.tgz` and `rugnux-<version>-win64-cuda<major>.zip` on the release page, for machines that are not managed by a package manager. The aarch64 build targets GH200 and DGX Spark, and is untested on hardware.
* Every portable Linux binary is now a single self-contained file: cuFFT is linked statically instead of being shipped beside the executable and found through an rpath, so `rugnux` and `jfjoch_viewer` need nothing but an NVIDIA driver, and only to use the GPU. The `.rpm`/`.deb` continue to take cuFFT from the distribution. The developer utilities `jfjoch_extract_hkl` and `jfjoch_recompress` are no longer packaged anywhere.
* Jungfraujoch needs six fewer shared libraries on the machine - libopenblas and libmetis, and libgfortran, libquadmath, libgomp and libz behind them - because the Ceres LAPACK, METIS and SuiteSparse back-ends are no longer built. Nothing in the code ever selected them, and results are unchanged.
* The PCIe driver DKMS package builds for the kernel it is being installed for instead of the running one, so a module built while a kernel update is being applied loads after the reboot.
* The PCIe driver builds on RHEL 9.5 and later, and on their CentOS Stream, Rocky and AlmaLinux equivalents, where the `vm_flags` kernel interface was backported into the 5.14 kernel.
* A data collection started with `async_start` that fails to start - a writer refusing to overwrite an existing file, for instance - is reported as an error by `/wait_until_running` and `/wait_till_done` instead of as a timeout and a successful collection respectively. The error message is the one the writer gave.
* A calibration that is cancelled or that fails to collect its pedestals is no longer reported as a successful one. The broker goes to `Inactive` with an error message and has to be initialized again, instead of sitting in `Idle` looking ready to measure while holding partial pedestals - data collected in that state was silently mis-converted.
* A failed `/initialize` is reported to `/wait_until_running` and `/wait_till_done` as soon as it happens, instead of when their timeout expires.
* `space_group_number` accepts space groups up to 230 in the API schema, so cubic space groups can be recorded. The broker always accepted them; the generated clients rejected them before the request was sent.
* The results report's `REPORT_VERSION` is 3, two sections having been added. Existing key names and table columns are unchanged.
* The merged statistics table has **9** resolution shells instead of 10, which is what XDS reports. The bins were already XDS's - equal steps in 1/d^2 between the lowest- and the highest-resolution reflection the merge kept - so at the same resolution limits the two tables now have the same shell boundaries and can be read row for row. `--resolution-shells` sets a different count.
* `rugnux --model` now settles the frame the merged reflections are written in, not only the frame the R-factors and the maps are computed in: the `.mtz`/`.cif`/`.hkl` come out in the model's indexing, and where the data were merged in the model's enantiomorph they take the model's hand and space group - which on anomalous data puts I(+) and I(-) the right way round. The indexing choice is logged with the winning R-free and the runner-up, so a decision made within noise is visible.
* `rugnux --model` can resolve the indexing ambiguity of a **serial stills** run, which a model could not do before: structure factors computed from the model become the per-image reference, the same role a reference MTZ plays. It needs the cell and space group up front (`-C` / `-S`). Without one or the other, a merohedral serial run still merges both hands together and says so.
* The rugnux documentation opens with a quick start - the default run, and runs with a reference MTZ, with a model, or with the space group and cell pinned - and explains the indexing ambiguity: what it costs on rotation and on serial data, and which of `-z` / `--model` resolves it in each case. The long reference pages now carry a table of contents.

Reviewed-on: #74
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-08-26 22:47:00 +02:00

10 KiB

jfjoch_viewer

jfjoch_viewer is the interactive desktop application of Jungfraujoch. It opens diffraction datasets, displays each image together with the analysis overlay (spots, predictions, azimuthal integration, per-image statistics), and can follow a live data collection by syncing with a running jfjoch_broker over its HTTP interface.

It is a standalone Qt 6 application, distributed pre-built for Linux and Windows on the Gitea release page and in the Jungfraujoch RPM/APT repositories — see Release contents for what each package contains and what it requires, and Deployment for how to install it.

Where it fits among the three analysis tools

Tool Mode Driven by Output
jfjoch_broker Online, real-time streaming analysis on FPGA + GPU HTTP/REST + ZeroMQ Live results and statistics, images streamed to jfjoch_writer
jfjoch_viewer Interactive, on-screen exploration Qt desktop application On screen; a processing job can write the same files as rugnux
rugnux Offline batch processing of a stored dataset Command-line interface _process.h5, and .mtz/.cif/.hkl when merging

Functionality

  • Opens HDF5 files written by jfjoch_writer (*_master.h5) and the *_process.h5 files produced by rugnux. It also opens NXmx files written by DECTRIS detectors, though that path has had only limited testing.
  • Runs an embedded data-processing pipeline — the same analysis code as the rest of Jungfraujoch — performing spot finding, indexing and integration on the displayed image, with the result drawn over it. This interactive analysis is not written anywhere.
  • Runs full processing jobs on the open dataset with Analyze dataset, on the same rugnux engine and off the GUI thread. The settings panel's MX / AzInt / Calib toggle decides what a run does — full analysis, azimuthal integration only, or a detector calibration — over a chosen image range, optionally writing _process.h5 and the merged .mtz/.cif. A finished run becomes a selectable view of the dataset, so several processing runs can be compared against each other, and its merging statistics (or, for a calibration, its fitted geometry) open in their own window; the Processing panel lists the runs and reopens those results. The equivalent rugnux command line can also be copied out to run the same job on a cluster instead.
  • Detector calibration against a powder standard, on the Calib page: pick the calibrant (LaB6, AgBh, CeO2, Si, ice, or the open dataset's own unit cell) and fit either the image on screen (Guess / Refine detector calibration) or the whole dataset (Analyze dataset, which writes a pyFAI <output prefix>.poni). The whole-dataset fit measures the rings either from the azimuthally-binned profile summed over the run (Rings, the default) or from the pooled spot lists (Spots), and reports PONI x/y, the two tilts and the distance against the header values. Judge it by the radial rms, not the beam-centre sigma: the sigma shrinks with the number of ring points, so a fit that sits a couple of pixels off every ring can still report a small one. Rings needs the run to be integrated in azimuthal sectors — with the AzInt page's Azimuthal bins below 4 the calibration run raises it to 32, as rugnux --mode calibration does, and says so.
  • Settings panel for the geometry, unit cell, spot finding, indexing, azimuthal integration, Bragg integration, scaling, powder calibration and a reference dataset — the same settings the CLI takes.
  • Auxiliary windows: image list, dataset metadata, spot list, reflection list, reciprocal-space viewer, 2D azimuthal-integration image, calibration-image viewer and a magnifier; plus the Inspector (per-image statistics, image features, resolution rings, ROI statistics), the Image strip thumbnail feed and dataset-info charts.
  • User-mask editing: build a user mask interactively, load one from TIFF (replacing or adding to the current one), save it as TIFF, clear it, or upload it to a connected server.
  • Layout presets (View ▸ Image layout / Processing layout / Reset layout) rearrange the docks for looking at images or at processing results.

Hardware

As with the rest of Jungfraujoch, serious performance requires an NVIDIA GPU. On systems with a GPU, use the CUDA build (a separate package variant everywhere: RPM/APT repository, .tgz and Windows installer) for the embedded indexing and integration; the non-CUDA build runs the same pipeline on the CPU at much lower throughput. The CUDA build also runs on a machine without a GPU — see Release contents ▸ CUDA and non-CUDA builds.

The CUDA build needs an NVIDIA driver on the host but no CUDA toolkit — 525.60.13 or newer for the CUDA 12 artefacts (RHEL 8 packages, portable Linux .tgz), 580.65.06 or newer on Linux and an R580 driver on Windows for the CUDA 13 ones (RHEL 9, Ubuntu, Windows installer). The Windows installer and the .tgz are CUDA 13 and CUDA 12 respectively, which also decides the oldest GPU they run on — a V100 needs the CUDA 12 .tgz. See Release contents ▸ GPU generations and the NVIDIA driver.

Opening data

  • File ▸ Open (Ctrl+O) — open a local HDF5 file.
  • File ▸ Open HTTP (Ctrl+H) — connect to a jfjoch_broker HTTP endpoint to follow a live collection. The dialog defaults to host localhost and port 8080; these defaults can be overridden with the environment variables JUNGFRAUJOCH_HTTP_HOST and JUNGFRAUJOCH_HTTP_PORT.
  • Command linejfjoch_viewer <file.h5> opens a file (or an http://host:port URL) on start-up. --dbus <true|false> (-d) enables or disables the D-Bus interface (default: enabled); --help and --version behave as usual.

D-Bus interface

When enabled, the viewer registers the D-Bus interface ch.psi.jfjoch_viewer, so other processes can drive it:

  • LoadFile(filename, image_number=0, summation=1) — open a file (or an http://host:port URL) and display the given image.
  • LoadImage(image_number, summation=1) — navigate to an image in the already-open dataset.

summation sums that many consecutive images before display.

Building from source on Windows

jfjoch_viewer is the one Jungfraujoch component that is cross-platform: it builds on Windows 11 with MSVC and the full CUDA GPU path. (The rest of Jungfraujoch — broker, receiver, FPGA host — is Linux-only.) A pre-built installer is published with every release, so building from source is only needed to develop or to change the build options. On Windows the build is automatically restricted to the viewer and the libraries it needs (JFJOCH_VIEWER_ONLY is forced on), and the remaining dependencies are fetched and built automatically (the first configure needs network access).

Verified toolchain — the same one the released installer is built with:

  • Windows 11
  • Visual Studio 2026 with the C++ (MSVC) toolset — required; CUDA on Windows builds through MSVC
  • CUDA Toolkit 13.3 (12.8 or newer is required) — for the GPU indexing/integration path
  • Qt 6.11 for MSVC (msvc2022_64), including the Qt Charts module — e.g. C:\Qt\6.11.1\msvc2022_64
  • CMake plus Ninja. The CMake that ships with Visual Studio is the simplest choice and works out of the box — it comes with the C++ workload, so there is nothing extra to install. Any recent standalone CMake (from cmake.org, or the one bundled with Qt in C:\Qt\Tools\CMake_64) works too.
  • zlib and Eigen — the two libraries not auto-fetched on Windows. Build/install both into one prefix (here C:\deps) and point CMake at it:
    :: static zlib
    git clone --branch v1.3.1 https://github.com/madler/zlib
    cmake -G Ninja -S zlib -B zlib-build -DCMAKE_INSTALL_PREFIX=C:/deps
    cmake --build zlib-build --target install
    :: Eigen 3.4 (header-only) -- install just the headers with `cmake --install`; the BLAS/LAPACK/test
    :: targets are disabled since they are not needed (and fail to build under MSVC). Use the 3.4 series:
    :: the project requests find_package(Eigen3 3.4), which Eigen's same-major rule rejects for 5.x.
    git clone --branch 3.4.0 https://gitlab.com/libeigen/eigen.git
    cmake -G Ninja -S eigen -B eigen-build -DCMAKE_INSTALL_PREFIX=C:/deps ^
      -DEIGEN_BUILD_BLAS=OFF -DEIGEN_BUILD_LAPACK=OFF -DEIGEN_BUILD_DOC=OFF -DBUILD_TESTING=OFF
    cmake --install eigen-build
    
  • Optional: NSIS to build the .exe installer.

Configure and build from an x64 Native Tools Command Prompt for VS 2026 (so cl, nvcc and ninja are on PATH):

cmake -G Ninja -B build-win -DCMAKE_BUILD_TYPE=Release ^
  -DCMAKE_PREFIX_PATH="C:/deps;C:/Qt/6.11.1/msvc2022_64"
cmake --build build-win --target jfjoch_viewer

Notes:

  • CMAKE_PREFIX_PATH (the C:/deps prefix plus Qt) is the only required flag — CMake finds zlib and Eigen from the prefix, so no separate -DZLIB_ROOT is needed.
  • The CUDA toolchain is located automatically from the CUDA_PATH environment variable that the CUDA installer sets (or from nvcc on PATH). Pass -DCMAKE_CUDA_COMPILER=".../bin/nvcc.exe" only if nvcc is installed in a nonstandard location and is not found.
  • For a machine without an NVIDIA GPU, add -DJFJOCH_USE_CUDA=OFF: the viewer then runs the same pipeline on the CPU (FFTW indexer) at lower throughput.

To produce a self-contained installer (bundles the Qt runtime via windeployqt and — on the CUDA build — the cuFFT runtime DLL, so the target host needs neither Qt nor a CUDA toolkit), with NSIS installed:

cd build-win
cpack

The NSIS generator is selected automatically on Windows (no -G needed). What comes out, and how the CUDA and CPU variants are named and told apart, is described in Release contents ▸ Windows installer.