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Jungfraujoch/image_analysis/beam_stop/ShadowFinder.h
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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

77 lines
3.3 KiB
C++

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#pragma once
#include <cstdint>
#include <mutex>
#include <vector>
#include "../../common/CompressedImage.h"
#include "../../common/DiffractionExperiment.h"
#include "../../common/JFJochMessages.h" // DataMessage
// Tunable parameters for ShadowFinder. Plain struct with sensible defaults; when the
// finder is wired into the workflow these can move onto DiffractionExperiment the way
// DarkMaskSettings does. See SHADOW_FINDER.md for what each one does.
struct ShadowFinderSettings {
// A pixel is "shadow core" when its mean is below this fraction of the typical
// (azimuthal-median) background at the same radius.
float shadow_ratio = 0.35f;
// The soft boundary grows outward into partially-shadowed pixels down to this
// fraction of the background, but no further than penumbra_max_px from the core.
float penumbra_ratio = 0.72f;
int penumbra_max_px = 14;
// Bridge module gaps / small breaks that the holder arm crosses (pixels).
int bridge_px = 6;
// A pixel whose max-projection reaches this value recorded a real reflection and is
// never masked - a beam stop cannot block a reflection that was measured. This also
// caps the central disk just inside the innermost such reflection.
float min_reflection = 25.0f;
};
// Detects the beam-stop shadow (central disk + holder arm) from a small number of
// images, mirroring the accumulate-then-finalize shape of DarkMaskAnalysis: feed frames
// with AddImage(), then read the mask once with GetMask(). The returned mask is in
// converted geometry and is 1 where the beam stop shadows the detector.
//
// The shadow is treated as an azimuthal anomaly: a per-radius background baseline is
// robust to the shadow, so a localized dip connected to the beam centre is the beam
// stop. See SHADOW_FINDER.md for the full algorithm and the (deferred) wiring plan.
// Thread-safe: AddImage may be called from several worker threads.
class ShadowFinder {
mutable std::mutex m;
const int width;
const int height;
const double beam_x;
const double beam_y;
const ShadowFinderSettings settings;
// Per-pixel projection over the frames added so far (converted geometry).
std::vector<int32_t> max_value; // maximum over frames
std::vector<int64_t> sum_value; // sum of valid values
std::vector<uint32_t> valid_count; // number of frames the pixel carried data
uint32_t frames = 0;
template<class T> void Add(const T *ptr);
public:
ShadowFinder(const DiffractionExperiment &experiment, ShadowFinderSettings settings = {});
// Accumulate one full converted-geometry image into the projection. Gap / masked
// pixels (the pixel type's sentinel extreme) are skipped. `buffer` is scratch space
// for decompression (mirrors DarkMaskAnalysis::AnalyzeImage).
void AddImage(const DataMessage &data, std::vector<uint8_t> buffer);
// Compute the beam-stop shadow mask (1 = shadow, 0 = keep). Size is the converted
// pixel count. Recomputed from the accumulators on each call - meant to be called
// once at the end; not cheap (see SHADOW_FINDER.md).
[[nodiscard]] std::vector<uint32_t> GetMask() const;
[[nodiscard]] uint32_t GetFrameCount() const;
};