leonarski_f
749db470ca
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* 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>
59 lines
3.4 KiB
Markdown
59 lines
3.4 KiB
Markdown
# Linux package repositories
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For convenience, we are providing package repositories. With versions including and excluding CUDA linking.
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We recommend to install Jungfraujoch viewer from `nocuda` repository and remaining packages from `cuda12`/`cuda13` repository.
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The repository name encodes two choices: the [slsDetectorPackage](DETECTORS.md) version the packages
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were built against (`slsdet8` = 8.0.2, `slsdet9` = 9.2.0 — it must match the detector firmware) and
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whether CUDA is linked in. What ends up inside each package, and what it needs on the target
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machine, is described in [Release contents](RELEASE_CONTENTS.md).
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## RHEL based systems
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For RHEL systems we provide the following repositories:
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| RHEL version | slsDetectorPackage | CUDA | Repository file |
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|--------------|--------------------|------|------------------------------------------------------------------------|
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| 8.x | 8.0.2 | 12.x | https://gitea.psi.ch/api/packages/mx/rpm/centos/el8/slsdet8-cuda12.repo |
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| 8.x | 9.2.0 | 12.x | https://gitea.psi.ch/api/packages/mx/rpm/centos/el8/slsdet9-cuda12.repo |
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| 8.x | 8.0.2 | - | https://gitea.psi.ch/api/packages/mx/rpm/centos/el8/slsdet8-nocuda.repo |
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| 9.x | 8.0.2 | 13.x | https://gitea.psi.ch/api/packages/mx/rpm/centos/el9/slsdet8-cuda13.repo |
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| 9.x | 9.2.0 | 13.x | https://gitea.psi.ch/api/packages/mx/rpm/centos/el9/slsdet9-cuda13.repo |
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| 9.x | 8.0.2 | - | https://gitea.psi.ch/api/packages/mx/rpm/centos/el9/slsdet8-nocuda.repo |
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To install the repository, run:
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```bash
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dnf config-manager --add-repo https://gitea.psi.ch/api/packages/mx/rpm/centos/el8/slsdet8-cuda12.repo
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```
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RPMs are signed by the Gitea package registry as they are uploaded. If your system cannot verify the
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signature, set `gpgcheck=0` in the repository file or install with `--nogpgcheck`.
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We provide the following packages in the repository:
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* jfjoch — broker, web frontend, FPGA and detector command-line tools
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* jfjoch-driver-dkms — PCIe kernel-module source, built by DKMS
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* jfjoch-writer — HDF5 writer service
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* jfjoch-viewer — desktop viewer and the XDS plugin
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* rugnux — [offline analysis CLI](RUGNUX.md), independent of the acquisition stack
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Note that `rugnux` is named without the `jfjoch-` prefix, matching the program and the release
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archive. Up to 1.0.0-rc.163 it was part of `jfjoch-viewer`; the package declares that move, so
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installing it upgrades an older viewer rather than colliding with it.
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## Ubuntu based systems
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For Ubuntu systems, we also provide the following repositories:
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```
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sudo curl https://gitea.psi.ch/api/packages/mx/debian/repository.key -o /etc/apt/keyrings/gitea-mx.asc
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echo "deb [signed-by=/etc/apt/keyrings/gitea-mx.asc] https://gitea.psi.ch/api/packages/mx/debian $distribution $component" | sudo tee -a /etc/apt/sources.list.d/gitea.list
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sudo apt update
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```
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`$distribution` uses Ubuntu names `jammy` (22.04) and `noble` (24.04). `$component` can be set to `cuda13` and `nocuda`.
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Only slsDetectorPackage 8.0.2 is built for Ubuntu.
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The same five packages as above are provided: `jfjoch`, `jfjoch-driver-dkms`, `jfjoch-writer`,
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`jfjoch-viewer` and `rugnux`. Up to 1.0.0-rc.160 the first of them was misnamed `jfjoch-jfjoch`; the current
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package replaces it, so `apt upgrade` handles the rename.
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Ubuntu packages are currently only going through a very limited testing.
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