Files
Jungfraujoch/tests/BeamCenterFromBackgroundTest.cpp
T
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
v1.0.0.rc-161 (#71)
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>
2026-08-13 17:03:10 +02:00

127 lines
6.3 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 <cmath>
#include <random>
#include "../image_analysis/geom_refinement/BeamCenterFromBackground.h"
#include "../common/DetectorSetup.h"
#include "../common/JFJochMath.h"
namespace {
// Solvent and air scatter: a decaying continuum with the water ring on it. The ring is where the
// leverage comes from - the continuum here is a pure exponential, on which g' is proportional to g
// and a shift and an amplitude are the same thing - so `ring` is how much there is to fit.
float background(float two_theta_rad, float ring) {
const float ring_two_theta = 0.3239f; // ~3.1 A at 1 A
const float t = (two_theta_rad - ring_two_theta) / 0.035f;
return 140.0f * std::exp(-two_theta_rad / 0.25f) + ring * std::exp(-0.5f * t * t);
}
// The projection the pre-scan hands over: the mean of a few tens of frames, laid out about
// geom_true, NAN where the detector has nothing. `shadow_sector` multiplies one sextant, the way a
// holder arm or a cryostream does.
std::vector<float> SynthesiseProjection(const DiffractionExperiment &experiment,
const PixelMask &mask,
const DiffractionGeometry &geom_true,
float ring, float shadow_sector) {
const auto W = static_cast<int>(experiment.GetXPixelsNumConv());
const auto H = static_cast<int>(experiment.GetYPixelsNumConv());
const auto &pixel_mask = mask.GetMask(experiment);
std::vector<float> mean(static_cast<size_t>(W) * H, NAN);
std::mt19937 rng(20260812);
std::normal_distribution<float> gauss(0.0f, 1.0f);
constexpr float FRAMES = 60.0f; // the mean of this many frames, so the noise is that far down
for (int y = 0; y < H; y++) {
for (int x = 0; x < W; x++) {
const size_t i = static_cast<size_t>(y) * W + x;
if (pixel_mask[i] != 0)
continue;
float value = background(geom_true.TwoTheta_rad(static_cast<float>(x), static_cast<float>(y)), ring);
const float phi = geom_true.Phi_rad(static_cast<float>(x), static_cast<float>(y));
if (phi > 0.0f && phi < static_cast<float>(PI) / 3.0f)
value *= shadow_sector;
mean[i] = value + gauss(rng) * std::sqrt(value / FRAMES);
}
}
return mean;
}
DiffractionExperiment TestExperiment() {
DiffractionExperiment x(DetJF4M());
x.IncidentEnergy_keV(WVL_1A_IN_KEV).DetectorDistance_mm(100.0f);
// The band the estimator fits, 12-2.2 A, has to be on the detector, so start from its centre.
x.BeamX_pxl(static_cast<float>(x.GetXPixelsNumConv()) / 2.0f)
.BeamY_pxl(static_cast<float>(x.GetYPixelsNumConv()) / 2.0f);
return x;
}
DiffractionGeometry OffsetBy(const DiffractionGeometry &geom, float dx, float dy) {
DiffractionGeometry out = geom;
out.BeamX_pxl(geom.GetBeamX_pxl() + dx).BeamY_pxl(geom.GetBeamY_pxl() + dy);
return out;
}
} // namespace
// The measurement: the background is isotropic in 2-theta about the beam, so a centre that is off
// shifts each azimuthal sector's radial profile by a different amount, and the shifts give the
// centre back. Nothing here is indexed, so this is what a de-novo run has to start from - and the
// estimate has to arrive, because a routine that quietly returns "not measurable" is
// indistinguishable from a careful refusal in every log line and every merging statistic.
TEST_CASE("BeamCenterFromBackground_RecoversAnInjectedOffset", "[BeamCenter]") {
DiffractionExperiment x = TestExperiment();
PixelMask pixel_mask(x);
const DiffractionGeometry geom_true = OffsetBy(x.GetDiffractionGeometry(), 3.0f, -2.5f);
const auto projection = SynthesiseProjection(x, pixel_mask, geom_true, 60.0f, 1.0f);
const auto estimate = FindBeamCenterFromBackground(x, pixel_mask, projection);
REQUIRE(estimate.has_value());
CHECK(estimate->beam_x_pxl == Catch::Approx(geom_true.GetBeamX_pxl()).margin(0.5));
CHECK(estimate->beam_y_pxl == Catch::Approx(geom_true.GetBeamY_pxl()).margin(0.5));
// And it has to say so precisely enough to be used: the caller commits at 1 px.
CHECK(estimate->sigma_pxl < 1.0f);
}
// The sigma is the only thing standing between a bad background and a wrong geometry, so it has to
// grow when the ring it is fitting does not. With the ring at 1.4% of the continuum the centre is
// still found, but the fit says it is an order of magnitude less sure of it.
TEST_CASE("BeamCenterFromBackground_SigmaTracksTheLeverage", "[BeamCenter]") {
DiffractionExperiment x = TestExperiment();
PixelMask pixel_mask(x);
const DiffractionGeometry geom_true = OffsetBy(x.GetDiffractionGeometry(), 3.0f, -2.5f);
const auto strong = FindBeamCenterFromBackground(
x, pixel_mask, SynthesiseProjection(x, pixel_mask, geom_true, 60.0f, 1.0f));
const auto weak = FindBeamCenterFromBackground(
x, pixel_mask, SynthesiseProjection(x, pixel_mask, geom_true, 2.0f, 1.0f));
REQUIRE(strong.has_value());
REQUIRE(weak.has_value());
CHECK(weak->beam_x_pxl == Catch::Approx(geom_true.GetBeamX_pxl()).margin(1.0));
CHECK(weak->beam_y_pxl == Catch::Approx(geom_true.GetBeamY_pxl()).margin(1.0));
CHECK(weak->sigma_pxl > 5.0f * strong->sigma_pxl);
}
// A holder arm or a cryostream is multiplicative and azimuthal, and a sector that is simply darker
// looks exactly like a sector whose profile has moved. The per-sector amplitude is what tells them
// apart: without it half a sextant of shadow reads as tens of pixels of centre error.
TEST_CASE("BeamCenterFromBackground_AnAzimuthalShadowIsNotACentreError", "[BeamCenter]") {
DiffractionExperiment x = TestExperiment();
PixelMask pixel_mask(x);
const DiffractionGeometry geom_true = x.GetDiffractionGeometry(); // the centre is already right
const auto projection = SynthesiseProjection(x, pixel_mask, geom_true, 60.0f, 0.5f);
const auto estimate = FindBeamCenterFromBackground(x, pixel_mask, projection);
REQUIRE(estimate.has_value());
CHECK(estimate->beam_x_pxl == Catch::Approx(geom_true.GetBeamX_pxl()).margin(1.0));
CHECK(estimate->beam_y_pxl == Catch::Approx(geom_true.GetBeamY_pxl()).margin(1.0));
}