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>
185 lines
8.9 KiB
C++
185 lines
8.9 KiB
C++
// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
|
|
// SPDX-License-Identifier: GPL-3.0-only
|
|
|
|
#include <catch2/catch_all.hpp>
|
|
|
|
#include "../common/DiffractionExperiment.h"
|
|
#include "../image_analysis/scale_merge/Merge.h"
|
|
#include "../reader/JFJochHDF5Reader.h"
|
|
#include "../rugnux/ResultReport.h"
|
|
#include "../writer/FileWriter.h"
|
|
|
|
// Two synthetic ranges, one of each shape the report has to handle.
|
|
namespace {
|
|
SweepQuality TestSweepQuality() {
|
|
SweepQuality out;
|
|
out.measured = true;
|
|
out.sweep_deg = 60.0f;
|
|
out.ranges.push_back(SweepQualityRange{.first_image = 100, .last_image = 149,
|
|
.reason = SweepQualityReason::CrystalOutOfBeam,
|
|
.severity = 0.83f, .rotation_deg = 5.0f,
|
|
.mean_relative_scale = 0.12f, .mean_relative_cc = 0.30f,
|
|
.indexed_fraction = 0.015f});
|
|
out.ranges.push_back(SweepQualityRange{.first_image = 400, .last_image = 499,
|
|
.reason = SweepQualityReason::RadiationDamage,
|
|
.severity = 0.41f, .rotation_deg = 10.0f,
|
|
.mean_relative_scale = 0.55f, .mean_relative_cc = 0.80f,
|
|
.indexed_fraction = 0.62f});
|
|
return out;
|
|
}
|
|
|
|
std::vector<std::string> ReasonVocabulary() {
|
|
std::vector<std::string> out;
|
|
for (int r = 0; r <= static_cast<int>(SweepQualityReason::RadiationDamage); ++r)
|
|
out.emplace_back(SweepQualityReasonCode(static_cast<SweepQualityReason>(r)));
|
|
return out;
|
|
}
|
|
}
|
|
|
|
TEST_CASE("SweepQuality_ReasonVocabulary", "[Diagnostics]") {
|
|
// The codes are an interface - they are written verbatim into <prefix>_report.txt and into HDF5,
|
|
// where the per-image codes index this list from 1. A rename or a reorder silently breaks every
|
|
// consumer, so pin both the spelling and the order here.
|
|
const auto codes = ReasonVocabulary();
|
|
REQUIRE(codes.size() == 5);
|
|
CHECK(codes[0] == "no_diffraction");
|
|
CHECK(codes[1] == "crystal_out_of_beam");
|
|
CHECK(codes[2] == "weak_diffraction");
|
|
CHECK(codes[3] == "loss_of_centring");
|
|
CHECK(codes[4] == "radiation_damage");
|
|
}
|
|
|
|
TEST_CASE("ResultReport_Render", "[Diagnostics]") {
|
|
DiffractionExperiment x(DetJF(1));
|
|
x.ImagesPerTrigger(600);
|
|
|
|
ProcessResult result;
|
|
result.images_processed = 600;
|
|
result.indexing_rate = 0.87f;
|
|
result.consensus_cell = UnitCell{.a = 79.0f, .b = 79.0f, .c = 38.0f,
|
|
.alpha = 90.0f, .beta = 90.0f, .gamma = 90.0f};
|
|
result.space_group_number = 96;
|
|
result.used_beam_x_pxl = 766.62f;
|
|
result.used_beam_y_pxl = 846.87f;
|
|
result.used_distance_mm = 243.53f;
|
|
result.has_merge_statistics = true;
|
|
result.merge_statistics.sweep_quality = TestSweepQuality();
|
|
|
|
const auto text = RenderResultReport("prefix", "in.h5", x, result);
|
|
|
|
// The stable keys a consumer greps for.
|
|
CHECK(text.find("\nREPORT_VERSION= 1\n") != std::string::npos);
|
|
CHECK(text.find("\nOUTPUT_PREFIX= prefix\n") != std::string::npos);
|
|
CHECK(text.find("\nINDEXING_RATE= 0.8700\n") != std::string::npos);
|
|
CHECK(text.find("\nSPACE_GROUP_NUMBER= 96\n") != std::string::npos);
|
|
CHECK(text.find("\nSWEEP_QUALITY_STATUS= COMPUTED\n") != std::string::npos);
|
|
CHECK(text.find("\nSWEEP_QUALITY_COUNT= 2\n") != std::string::npos);
|
|
CHECK(text.find("\nSWEEP_QUALITY_REASONS= no_diffraction crystal_out_of_beam weak_diffraction "
|
|
"loss_of_centring radiation_damage\n") != std::string::npos);
|
|
|
|
// One table row per range, with the reason code verbatim.
|
|
CHECK(text.find(" 100 149 50 5.0 crystal_out_of_beam ")
|
|
!= std::string::npos);
|
|
CHECK(text.find(" 400 499 100 10.0 radiation_damage ")
|
|
!= std::string::npos);
|
|
|
|
// ... and one plain-English WARNING line per range, greppable by the marker alone.
|
|
CHECK(text.find("\nWARNING_COUNT= 2\n") != std::string::npos);
|
|
CHECK(text.find("\nWARNING: Frames 100-149 out of beam (5.0 deg,") != std::string::npos);
|
|
CHECK(text.find("\nWARNING: Frames 400-499 radiation damage (10.0 deg,") != std::string::npos);
|
|
}
|
|
|
|
TEST_CASE("ResultReport_RenderEmpty", "[Diagnostics]") {
|
|
// A clean run and a run that never looked must be distinguishable: both have a count of 0, and
|
|
// only the STATUS key separates them. This is the property a consumer relies on.
|
|
DiffractionExperiment x(DetJF(1));
|
|
|
|
ProcessResult clean;
|
|
clean.has_merge_statistics = true;
|
|
clean.merge_statistics.sweep_quality.measured = true;
|
|
const auto clean_text = RenderResultReport("p", "in.h5", x, clean);
|
|
CHECK(clean_text.find("\nSWEEP_QUALITY_STATUS= COMPUTED\n") != std::string::npos);
|
|
CHECK(clean_text.find("\nSWEEP_QUALITY_COUNT= 0\n") != std::string::npos);
|
|
CHECK(clean_text.find("FIRST_IMAGE LAST_IMAGE") != std::string::npos);
|
|
|
|
ProcessResult not_merged;
|
|
const auto not_merged_text = RenderResultReport("p", "in.h5", x, not_merged);
|
|
CHECK(not_merged_text.find("\nSWEEP_QUALITY_STATUS= NOT_COMPUTED\n") != std::string::npos);
|
|
CHECK(not_merged_text.find("\nMERGE= NOT_PERFORMED\n") != std::string::npos);
|
|
CHECK(not_merged_text.find("FIRST_IMAGE LAST_IMAGE") != std::string::npos);
|
|
}
|
|
|
|
TEST_CASE("ResultReport_RadiationDamage", "[Diagnostics]") {
|
|
// RADIATION_DAMAGE_RELATIVE_B is a number only when there is one. A curve that was measured but
|
|
// that no straight line describes, and a monitor that could not run at all, are different answers,
|
|
// and a consumer has to be able to tell them apart - and both from a measured zero.
|
|
DiffractionExperiment x(DetJF(1));
|
|
ProcessResult result;
|
|
result.has_merge_statistics = true;
|
|
result.radiation_damage_text = "per-batch relative-B";
|
|
result.merge_statistics.radiation_damage_batch_deg = 10.0;
|
|
result.merge_statistics.radiation_damage_b_batch = {0.0f, 4.0f, NAN};
|
|
|
|
result.merge_statistics.radiation_damage_delta_b = 8.25;
|
|
CHECK(RenderResultReport("p", "in.h5", x, result).find("\nRADIATION_DAMAGE_RELATIVE_B= 8.25\n")
|
|
!= std::string::npos);
|
|
|
|
result.merge_statistics.radiation_damage_delta_b = NAN;
|
|
CHECK(RenderResultReport("p", "in.h5", x, result).find("\nRADIATION_DAMAGE_RELATIVE_B= NOT_A_TREND\n")
|
|
!= std::string::npos);
|
|
|
|
result.merge_statistics.radiation_damage_b_batch.clear();
|
|
CHECK(RenderResultReport("p", "in.h5", x, result).find("\nRADIATION_DAMAGE_RELATIVE_B= NOT_MEASURED\n")
|
|
!= std::string::npos);
|
|
}
|
|
|
|
TEST_CASE("SweepQuality_HDF5RoundTrip", "[HDF5][Full][Diagnostics]") {
|
|
// The per-image codes have to survive the writer and come back out of the reader. Without an
|
|
// assertion here the field can ship as all-zeros without anyone noticing.
|
|
DiffractionExperiment x(DetJF(1));
|
|
x.ImagesPerTrigger(6).Compression(CompressionAlgorithm::NO_COMPRESSION)
|
|
.FilePrefix("sweep_quality_roundtrip");
|
|
x.SetFileWriterFormat(FileWriterFormat::NXmxIntegrated).OverwriteExistingFiles(true);
|
|
|
|
// Images 2-3 out of beam, image 5 dead from radiation damage; the rest in no flagged range.
|
|
const std::vector<uint8_t> expected{0, 0,
|
|
static_cast<uint8_t>(SweepQualityReason::CrystalOutOfBeam) + 1,
|
|
static_cast<uint8_t>(SweepQualityReason::CrystalOutOfBeam) + 1,
|
|
0,
|
|
static_cast<uint8_t>(SweepQualityReason::RadiationDamage) + 1};
|
|
|
|
{
|
|
RegisterHDF5Filter();
|
|
StartMessage start_message;
|
|
x.FillMessage(start_message);
|
|
|
|
EndMessage end_message;
|
|
end_message.max_image_number = x.GetImageNum();
|
|
end_message.sweep_quality = expected;
|
|
end_message.sweep_quality_reasons = ReasonVocabulary();
|
|
|
|
FileWriter writer(start_message);
|
|
std::vector<int16_t> image(x.GetPixelsNum(), 42);
|
|
for (int i = 0; i < x.GetImageNum(); i++) {
|
|
DataMessage message{};
|
|
message.image = CompressedImage(image, x.GetXPixelsNum(), x.GetYPixelsNum());
|
|
message.number = i;
|
|
REQUIRE_NOTHROW(writer.Write(message));
|
|
}
|
|
writer.WriteHDF5(end_message);
|
|
writer.Finalize();
|
|
}
|
|
|
|
{
|
|
JFJochHDF5Reader reader;
|
|
REQUIRE_NOTHROW(reader.ReadFile("sweep_quality_roundtrip_master.h5"));
|
|
auto dataset = reader.GetDataset();
|
|
CHECK(dataset->sweep_quality == expected);
|
|
// The vocabulary travels with the codes, so a consumer can name them without this source.
|
|
CHECK(dataset->sweep_quality_reasons == ReasonVocabulary());
|
|
}
|
|
|
|
REQUIRE(H5Fget_obj_count(H5F_OBJ_ALL, H5F_OBJ_ALL) == 0);
|
|
remove("sweep_quality_roundtrip_master.h5");
|
|
}
|