leonarski_f
538f3504d3
Build Packages / build:windows:nocuda (push) Successful in 20m4s
Build Packages / Unit tests (push) Skipped
Build Packages / build:viewer-tgz:cpu (push) Successful in 16m5s
Build Packages / build:viewer-tgz:cuda (push) Successful in 17m26s
Build Packages / build:rpm (rocky8_nocuda) (push) Successful in 27m46s
Build Packages / build:rpm (rocky9_nocuda) (push) Successful in 20m17s
Build Packages / build:rpm (ubuntu2204_nocuda) (push) Successful in 26m13s
Build Packages / build:rpm (ubuntu2404_nocuda) (push) Successful in 23m17s
Build Packages / build:rpm (rocky8_sls9) (push) Successful in 28m11s
Build Packages / build:rpm (rocky9_sls9) (push) Successful in 19m30s
Build Packages / build:rpm (rocky8) (push) Successful in 24m34s
Build Packages / build:rpm (rocky9) (push) Successful in 21m30s
Build Packages / build:rpm (ubuntu2204) (push) Successful in 23m33s
Build Packages / build:rpm (ubuntu2404) (push) Successful in 20m18s
Build Packages / DIALS test (push) Successful in 18m23s
Build Packages / XDS test (durin plugin) (push) Successful in 11m30s
Build Packages / XDS test (JFJoch plugin) (push) Successful in 10m16s
Build Packages / XDS test (neggia plugin) (push) Successful in 8m2s
Build Packages / Generate python client (push) Successful in 49s
Build Packages / Build documentation (push) Successful in 1m21s
Build Packages / Create release (push) Skipped
Build Packages / build:windows:cuda (push) Successful in 29m45s
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>
90 lines
4.1 KiB
C++
90 lines
4.1 KiB
C++
// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
|
|
// SPDX-License-Identifier: GPL-3.0-only
|
|
|
|
#pragma once
|
|
|
|
#include <cstdint>
|
|
|
|
// Upper bound accepted by IndexingSettings::RefineThreads. Callers deriving a thread count from the
|
|
// machine must clamp to it - on a big host -N/2 exceeds it and the setter throws.
|
|
constexpr int MAX_REFINE_THREADS = 64;
|
|
|
|
enum class IndexingAlgorithmEnum {FFBIDX, FFT, FFTW, Auto, None};
|
|
// Flex = "let the pipeline decide": try several per-image refinements and keep whichever indexes the
|
|
// most spots (CLI -r flex; the legacy -r multi name is still accepted as an alias).
|
|
enum class GeomRefinementAlgorithmEnum {None, OrientationOnly, BeamCenter, Flex};
|
|
|
|
class IndexingSettings {
|
|
IndexingAlgorithmEnum algorithm;
|
|
int64_t fft_num_vectors = 16*1024;
|
|
float fft_max_unit_cell_A = 500.0;
|
|
float fft_min_unit_cell_A = 10.0;
|
|
float fft_max_angle_deg = 150.0;
|
|
float fft_min_angle_deg = 30.0;
|
|
float fft_high_resolution_A = 2.0;
|
|
float indexing_tolerance = 0.1;
|
|
float max_angle_from_ewald_deg = 2.0;
|
|
float unit_cell_dist_tolerance_vs_reference = 0.05; // relative
|
|
static constexpr float unit_cell_angle_tolerance_deg = 5.0; // degree
|
|
int64_t indexing_threads = 4;
|
|
// Threads splitting the candidate-cell refinement WITHIN one indexer call. 1 (the default) is the
|
|
// right answer whenever indexers already run one per image across all workers; it is raised only
|
|
// where few indexer threads exist and cores would otherwise sit idle.
|
|
int64_t refine_threads = 1;
|
|
int64_t viable_cell_min_spots = 9;
|
|
|
|
int64_t max_extra_lattices = 2;
|
|
|
|
bool blocking_behavior = true;
|
|
bool index_ice_rings = false;
|
|
|
|
bool enable_rotation_indexing = false;
|
|
float rotation_indexing_min_angular_range_deg = 20.0;
|
|
float rotation_indexing_angular_stride_deg = 0.5;
|
|
|
|
GeomRefinementAlgorithmEnum refinement = GeomRefinementAlgorithmEnum::BeamCenter;
|
|
public:
|
|
IndexingSettings();
|
|
|
|
IndexingSettings& ViableCellMinSpots(int64_t input);
|
|
IndexingSettings& Algorithm(IndexingAlgorithmEnum input);
|
|
IndexingSettings& FFT_MaxUnitCell_A(float input);
|
|
IndexingSettings& FFT_MinUnitCell_A(float input);
|
|
IndexingSettings& FFT_MaxAngle_deg(float input);
|
|
IndexingSettings& FFT_MinAngle_deg(float input);
|
|
IndexingSettings& FFT_NumVectors(int64_t input);
|
|
IndexingSettings& FFT_HighResolution_A(float input);
|
|
IndexingSettings& Tolerance(float input);
|
|
IndexingSettings& IndexingThreads(int64_t input);
|
|
IndexingSettings& RefineThreads(int64_t input);
|
|
IndexingSettings& UnitCellDistTolerance(float input);
|
|
IndexingSettings& GeomRefinementAlgorithm(GeomRefinementAlgorithmEnum input);
|
|
IndexingSettings& IndexIceRings(bool input);
|
|
IndexingSettings& RotationIndexing(bool input);
|
|
IndexingSettings& RotationIndexingMinAngularRange_deg(float input);
|
|
IndexingSettings& RotationIndexingAngularStride_deg(float input);
|
|
IndexingSettings& BlockingBehavior(bool input);
|
|
IndexingSettings& MaxExtraLattices(int64_t input);
|
|
|
|
[[nodiscard]] int64_t GetViableCellMinSpots() const;
|
|
[[nodiscard]] IndexingAlgorithmEnum GetAlgorithm() const;
|
|
[[nodiscard]] GeomRefinementAlgorithmEnum GetGeomRefinementAlgorithm() const;
|
|
[[nodiscard]] float GetFFT_MaxUnitCell_A() const;
|
|
[[nodiscard]] float GetFFT_MinUnitCell_A() const;
|
|
[[nodiscard]] int64_t GetFFT_NumVectors() const;
|
|
[[nodiscard]] float GetFFT_HighResolution_A() const;
|
|
[[nodiscard]] float GetTolerance() const;
|
|
[[nodiscard]] float GetFFT_MinAngle_deg() const;
|
|
[[nodiscard]] float GetFFT_MaxAngle_deg() const;
|
|
[[nodiscard]] int64_t GetIndexingThreads() const;
|
|
[[nodiscard]] int64_t GetRefineThreads() const;
|
|
[[nodiscard]] float GetUnitCellDistTolerance() const;
|
|
[[nodiscard]] float GetUnitCellAngleTolerance_deg() const;
|
|
[[nodiscard]] bool GetIndexIceRings() const;
|
|
[[nodiscard]] bool GetRotationIndexing() const;
|
|
[[nodiscard]] float GetRotationIndexingMinAngularRange_deg() const;
|
|
[[nodiscard]] float GetRotationIndexingAngularStride_deg() const;
|
|
[[nodiscard]] bool GetBlockingBehavior() const;
|
|
[[nodiscard]] int64_t GetMaxExtraLattices() const;
|
|
};
|