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v1.0.0-rc.160 (#70)
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: Add `--model model.pdb` - score the merged data against an atomic model and compute initial maps. It reports R-work/R-free (scaling the model to the observed amplitudes with an overall scale, an anisotropic B and a flat bulk solvent - the standard few-parameter model, so a batch of maps stays directly comparable) and writes 2Fo-Fc / Fo-Fc electron-density maps (CCP4) plus a map-coefficient MTZ. The structure itself is not refined; the model is only re-fractionalised into the data cell.
* rugnux: The merged reflection output now carries French-Wilson amplitudes (|F| and its sigma) next to the intensities - MTZ `F`/`SIGF`, mmCIF `_refln.F_meas_au`, and the text HKL - computed with the correct centric/acentric Wilson prior and epsilon multiplicity, so a downstream program (e.g. phenix.refine) can refine against amplitudes. The intensity columns are unchanged.
* rugnux: R-free test-set flags are now assigned deterministically and consistently across symmetry - a Bijvoet pair I(+)/I(-) is never split between the work and free sets, and the assignment is a reproducible per-hkl hash that depends only on the reflection index, so every dataset of one crystal form gets the same ~5% free set (what a multi-dataset campaign such as PanDDA needs). On small data the fraction is floored so the test set stays large enough for a stable R-free (~500 reflections, capped at 10%); it stays flat at 5% on ordinary data. When a reference MTZ carries a `FreeR_flag` column its test set is imported instead, letting a whole campaign inherit one shared free set.
* rugnux: A reference MTZ (`--reference-mtz`) can now fix the space group and cell for rotation data too (previously rejected), without being used to scale - the rotation merge stays self-consistent. When the crystal has an indexing (merohedral) ambiguity - a lattice symmetry higher than its Laue symmetry, e.g. P3/P4/P6/C2 - the reference also resolves it: each candidate reindexing (identity plus the twin-law cosets of the metric symmetry) is scored by its intensity correlation against the reference and the data are re-merged in the best-correlating one. This is a metric-preserving relabelling of hkl (the cell is unchanged) and a no-op for a holohedral crystal such as lysozyme.
* rugnux: `--model` validation now aligns the data to the model before scoring - the observed reflections are reindexed into the model's enantiomorph when the two differ only by hand (indistinguishable from merged intensities). A merohedral indexing ambiguity is resolved against the reference MTZ when one is given (so a whole campaign shares one indexing convention); only with a model and no reference does validation fall back to fitting each candidate reindexing and keeping the lowest R-free.
* rugnux: De-novo symmetry - recover a genuine high-symmetry group whose data are imperfectly scaled. Such a merge's within-orbit chi² lands just past the self-consistency bound (each real symmetry step adds a little systematic scatter), right where a merohedral twin also lands, so the chi² ratio alone cannot separate them. The candidate is now rescued when the extra intensity-proportional systematic error it invokes stays small relative to the confirmed subgroup - a genuine symmetry step gains multiplicity without inflating the merge error model's b, whereas a twin forces non-equivalent reflections together and b balloons. Fixes cubic insulin (I23 instead of I222) with no change to any other crystal in the test battery, including the twins that must stay in their lower symmetry.
* Docs: Document the French-Wilson amplitude estimation, R-free flagging, reference-based space-group/ambiguity resolution, and model-based validation/maps in CPU_DATA_ANALYSIS.md.
* Frontend: The status-bar pill now shows a progress bar during detector calibration (previously only during measurement), and the calibration state and its button are labelled "Calibration"/"CALIBRATE" (the internal `Pedestal` state name is unchanged for back-compatibility).Reviewed-on: #70

Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-07-19 09:39:28 +02:00

186 lines
6.8 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 <filesystem>
#include "../common/DiffractionExperiment.h"
#include "../common/ScanResultGenerator.h"
#include "../writer/FileWriter.h"
#include "../reader/JFJochHDF5Reader.h"
#include "../rugnux/Rugnux.h"
#include "../rugnux/RugnuxCommandLine.h"
namespace {
// Write a small VDS dataset of `n` flat images and return nothing (prefix_master.h5 +
// prefix_data_000001.h5 land in the test working directory).
void WriteTestDataset(const std::string &prefix, int n) {
RegisterHDF5Filter();
DiffractionExperiment x(DetJF(1));
x.FilePrefix(prefix).ImagesPerTrigger(n).OverwriteExistingFiles(true);
x.BitDepthImage(16).ImagesPerFile(n).SetFileWriterFormat(FileWriterFormat::NXmxVDS).PixelSigned(true);
x.Compression(CompressionAlgorithm::NO_COMPRESSION);
x.BeamX_pxl(512).BeamY_pxl(256).DetectorDistance_mm(150).IncidentEnergy_keV(WVL_1A_IN_KEV)
.FrameTime(std::chrono::microseconds(500), std::chrono::microseconds(10));
std::vector<int16_t> image(x.GetPixelsNum(), 5);
StartMessage start_message;
x.FillMessage(start_message);
FileWriter file_set(start_message);
ScanResultGenerator generator(x);
for (int i = 0; i < n; i++) {
DataMessage message{};
message.image = CompressedImage(image, x.GetXPixelsNum(), x.GetYPixelsNum());
message.number = i;
REQUIRE_NOTHROW(file_set.WriteHDF5(message));
generator.Add(message);
}
EndMessage end_message;
end_message.max_image_number = n;
generator.FillEndMessage(end_message);
file_set.WriteHDF5(end_message);
file_set.Finalize();
}
}
TEST_CASE("Rugnux_AzInt", "[HDF5][Full]") {
WriteTestDataset("process_azint_in", 8);
JFJochHDF5Reader reader;
REQUIRE_NOTHROW(reader.ReadFile("process_azint_in_master.h5"));
auto dataset = reader.GetDataset();
REQUIRE(dataset);
ProcessConfig config;
config.mode = ProcessMode::AzimuthalIntegration;
config.nthreads = 2;
config.output_prefix = "process_azint_out";
Rugnux process(reader, dataset->experiment, *dataset->pixel_mask, config);
ProcessResult result;
REQUIRE_NOTHROW(result = process.Run());
CHECK_FALSE(result.cancelled);
CHECK(result.images_processed == 8);
REQUIRE(result.written_master_path.has_value());
{
// The _process.h5 links back to the source images and carries an azimuthal profile per image.
JFJochHDF5Reader out;
REQUIRE_NOTHROW(out.ReadFile("process_azint_out_process.h5"));
CHECK(out.GetNumberOfImages() == 8);
std::shared_ptr<JFJochReaderImage> img;
REQUIRE_NOTHROW(img = out.LoadImage(0));
REQUIRE(img);
CHECK_FALSE(img->ImageData().az_int_profile.empty());
}
reader.Close();
remove("process_azint_in_master.h5");
remove("process_azint_in_data_000001.h5");
remove("process_azint_out_process.h5");
REQUIRE(H5Fget_obj_count(H5F_OBJ_ALL, H5F_OBJ_ALL) == 0);
}
TEST_CASE("Rugnux_NoOutput", "[HDF5][Full]") {
WriteTestDataset("process_noout_in", 6);
JFJochHDF5Reader reader;
REQUIRE_NOTHROW(reader.ReadFile("process_noout_in_master.h5"));
auto dataset = reader.GetDataset();
// Empty output prefix => process without writing any file.
ProcessConfig config;
config.mode = ProcessMode::AzimuthalIntegration;
config.nthreads = 3;
Rugnux process(reader, dataset->experiment, *dataset->pixel_mask, config);
auto result = process.Run();
CHECK_FALSE(result.cancelled);
CHECK(result.images_processed == 6);
CHECK_FALSE(result.written_master_path.has_value());
reader.Close();
remove("process_noout_in_master.h5");
remove("process_noout_in_data_000001.h5");
REQUIRE(H5Fget_obj_count(H5F_OBJ_ALL, H5F_OBJ_ALL) == 0);
}
TEST_CASE("Rugnux_Cancel", "[HDF5][Full]") {
WriteTestDataset("process_cancel_in", 8);
JFJochHDF5Reader reader;
REQUIRE_NOTHROW(reader.ReadFile("process_cancel_in_master.h5"));
auto dataset = reader.GetDataset();
ProcessConfig config;
config.mode = ProcessMode::AzimuthalIntegration;
config.nthreads = 2;
Rugnux process(reader, dataset->experiment, *dataset->pixel_mask, config);
process.Cancel(); // cancel before running: the worker loop stops immediately
auto result = process.Run();
CHECK(result.cancelled);
CHECK(result.images_processed == 0);
CHECK_FALSE(result.written_master_path.has_value());
reader.Close();
remove("process_cancel_in_master.h5");
remove("process_cancel_in_data_000001.h5");
REQUIRE(H5Fget_obj_count(H5F_OBJ_ALL, H5F_OBJ_ALL) == 0);
}
TEST_CASE("RugnuxCommandLine_Full", "[process]") {
DiffractionExperiment x(DetJF(1));
IndexingSettings idx;
idx.Algorithm(IndexingAlgorithmEnum::FFT);
idx.GeomRefinementAlgorithm(GeomRefinementAlgorithmEnum::BeamCenter);
x.ImportIndexingSettings(idx);
x.SpaceGroupNumber(96);
ProcessConfig config;
config.mode = ProcessMode::FullAnalysis;
config.nthreads = 8;
config.output_prefix = "run1";
config.end_image = 500;
config.rotation_indexing = true;
config.two_pass_rotation = true;
config.rotation_indexing_image_count = 30;
config.spot_finding = DiffractionExperiment::DefaultDataProcessingSettings();
const std::string cmd = RugnuxCommandLine(config, x, "/data/test_master.h5");
CHECK(cmd.rfind("rugnux", 0) == 0);
CHECK(cmd.find("-N 8") != std::string::npos);
CHECK(cmd.find("-e 500") != std::string::npos);
CHECK(cmd.find("-o run1") != std::string::npos);
CHECK(cmd.find("-X fft") != std::string::npos);
CHECK(cmd.find("-S 96") != std::string::npos);
// -R takes an optional argument, so its value must be attached (-R30); a separate "-R 30" token
// would not re-parse (getopt would leave 30 as a positional and drop the count).
CHECK(cmd.find("-R30") != std::string::npos);
CHECK(cmd.find("-R 30") == std::string::npos);
CHECK(cmd.find("/data/test_master.h5") != std::string::npos);
}
TEST_CASE("RugnuxCommandLine_AzInt", "[process]") {
DiffractionExperiment x(DetJF(1));
AzimuthalIntegrationSettings a;
a.AzimuthalBinCount(4);
x.ImportAzimuthalIntegrationSettings(a);
ProcessConfig config;
config.mode = ProcessMode::AzimuthalIntegration;
config.nthreads = 2;
config.output_prefix = "az";
const std::string cmd = RugnuxCommandLine(config, x, "in.h5");
CHECK(cmd.rfind("rugnux", 0) == 0);
CHECK(cmd.find("--azint-only") != std::string::npos);
CHECK(cmd.find("--azim-phi-bins 4") != std::string::npos);
CHECK(cmd.find("--azim-min-q") != std::string::npos);
CHECK(cmd.find("in.h5") != std::string::npos);
}