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Jungfraujoch/reader/JFJochReaderDataset.h
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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

106 lines
4.5 KiB
C++

// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#pragma once
#include <string>
#include <array>
#include <optional>
#include <vector>
#include <map>
#include <memory>
#include "../common/DiffractionGeometry.h"
#include "../common/DiffractionExperiment.h"
#include "../common/PixelMask.h"
#include "../common/AzimuthalIntegrationMapping.h"
struct JFJochReaderDataset {
std::string arm_date;
DiffractionExperiment experiment;
// Shared, not copied, across dataset snapshots: the mask is constant for a run, so a per-frame
// dataset refresh / mutable copy must not clone the full-detector (~tens of MB) mask. Held as
// shared_ptr<const>; the rare edit (user mask) builds a fresh mask (copy-on-write). Never null.
std::shared_ptr<const PixelMask> pixel_mask = std::make_shared<const PixelMask>();
std::optional<int64_t> error_value;
// The master file's detect_ice_rings key, kept as written rather than collapsed to a bool, so a
// consumer can tell "the file asked for this" from "the file said nothing". Offline processing
// defaults ice handling by geometry when the file is silent (see rugnux_cli).
std::optional<bool> file_detect_ice_rings;
std::string jfjoch_release;
// Change of basis (3x3 integers, row major) from the setting the per-image reflections and
// lattices in this file were written in to the setting of experiment's unit cell and space group:
// hkl_cell = M . hkl_written. The per-image data are written as each image is processed, but the
// space group - and the conventional setting that comes with it - is only settled after the merge,
// so the two are not always the same setting. Empty means they are. Read straight from
// /entry/MX/reindexMatrix; the reader applies it, so everything this class hands out is already in
// the cell's setting.
std::optional<std::array<int32_t, 9>> reindex_matrix;
std::vector<float> az_int_bin_to_q;
std::vector<float> az_int_bin_to_phi;
size_t azimuthal_bins = 0;
size_t q_bins = 0;
std::vector<float> spot_count;
std::vector<float> spot_count_indexed;
std::vector<float> spot_count_low_res;
std::vector<float> spot_count_ice_rings;
std::vector<float> spot_count_ice_control;
std::vector<float> indexing_result;
std::vector<float> indexing_lattice_count;
std::vector<float> bkg_estimate;
std::vector<float> ice_ring_score;
std::vector<float> resolution_estimate;
std::vector<float> efficiency;
std::vector<float> profile_radius;
std::vector<float> mosaicity_deg;
std::vector<float> b_factor;
std::vector<float> integrated_reflections;
std::vector<float> image_scale_factor;
std::vector<float> image_scale_cc;
std::vector<int64_t> max_value;
// Per-image sweep-quality code from /entry/MX/sweepQuality: 0 = the image is in no flagged range,
// otherwise a 1-based index into sweep_quality_reasons (the vocabulary stored beside it, so the
// codes read back without this source). Both empty when the file carries no sweep quality, which
// means the run never looked - not that every image was clean.
std::vector<uint8_t> sweep_quality;
std::vector<std::string> sweep_quality_reasons;
// Maps this dataset's image index -> the original/collected image number it came from.
// Empty means identity (image i == original image i). Lets a dataset be a subset (or strided
// selection) of the truly collected images: reprocessing snapshots over a sub-range, and (in
// future) a main dataset that was filtered on-the-fly during collection.
std::vector<int> source_image_number;
std::vector<std::string> roi;
std::vector<std::vector<int64_t>> roi_sum;
std::vector<std::vector<int64_t>> roi_sum_sq;
std::vector<std::vector<int64_t>> roi_max;
std::vector<std::vector<int64_t>> roi_npixel;
std::vector<std::vector<float>> roi_x;
std::vector<std::vector<float>> roi_y;
// ROI definitions stored in the master file. The logical definitions populate
// experiment.ROI() (they re-derive with the current geometry); roi_map is the
// per-pixel bitmask as written (constant footprint), with roi_bit_index mapping
// each ROI name to its bit.
std::vector<uint16_t> roi_map;
std::map<std::string, uint16_t> roi_bit_index;
std::vector<std::string> calibration_data;
JFJochReaderDataset() = default;
JFJochReaderDataset(const JFJochReaderDataset &other) = default;
};