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Jungfraujoch/image_analysis/indexing/AnalyzeIndexing.h
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leonarski_fandClaude Opus 5 4951538368
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rugnux: measure the spot budget instead of taking it as given
--max-spots was a fixed 1000, and on a rotation sweep it sets the DENOMINATOR of
the per-frame acceptance gate, which admits a frame when at least a fifth of its
spots index. Detections are not all reflections: on a strongly diffracting
crystal with heavy solvent background there are 2372 a frame, 1416 of them on
ice bands, and only 178 index - so a budget that takes essentially the whole
list puts the entire frame population on the gate (median indexed fraction
0.271, tenth percentile 0.218) and the run integrates 83% of its images. The
same run with a smaller budget gains 211 frames and loses none, and the frames
it gains are the ones with the MOST detections. That is how a larger budget
integrates fewer images.

So measure it: over the first pass's validation frames, with the sweep's lattice
known, tally each spot by rank as +1 if it lies on the lattice and take the
budget at

    argmax over N of  n_indexed(N) - 0.20 * n_counted(N)

which rises exactly while spots at that depth index better than the gate's own
floor and falls after. The 0.20 is that floor, not a new constant - it is lifted
out of the function-local it already lived in. It means: as deep into the
intensity-ordered list as the image is still showing reflections of THIS crystal.

The argmax alone would not do. Under the null that spots index at the same rate
at every depth the tally is a driftless random walk, whose maximum is positive
whatever the data, so a bare argmax shortens every dataset. The budget therefore
has to clear the walk's own noise: the quantity it acts on is the fall from the
peak to the end of the list, which is that walk read backwards, and the
reflection principle gives its null law in closed form -
P(fall > z*sqrt(g(1-g)T)) = 2(1-Phi(z)). That already pays for the search over
ranks, so nothing further is owed to multiple comparisons. One false cut in a
thousand measurements - a twelfth of one over a 39-crystal two-pass corpus -
fixes z at 3.29. The level was chosen before the rule was written and was not
revisited afterwards.

Battery, same build, one changed default: 36/39 space groups in both arms, none
lost, and 36 of the 39 crystals BIT-IDENTICAL. Two move materially - the strong
crystal by +17.4% observations and +35.9 points of CC1/2 at 1.58 A, its indexing
rate 83.4 -> 95.1%, and another by +93.5% observations with completeness
76.6 -> 98.4%. The significance requirement is what makes that list clean: it
removed the one crystal the unguarded rule regressed, and with it two of the
five gains, whose peaks do not clear 3.29 sigma on 60 frames. The lever for
those is the sample and not the threshold - power grows as the root of the frame
count while the bar stays where it is.

Rotation only, and the first-pass lattice search always sees the full list: a
fixed --max-spots 250 would have been much cheaper to write and fails a battery
crystal outright, starving the de-novo FFT into a wrong cell that indexes 7 of
60 frames. Stills never reach the code path - verified bit-identical merged
reflections on a serial set - and --max-spots N still pins it, as does the
library default the broker and the FPGA use.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01FBumeJVx4oeXxiBRpkrE5H
2026-08-28 19:02:02 +02:00

55 lines
3.6 KiB
C++

// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#pragma once
#include "../../common/CrystalLattice.h"
#include "../../common/DiffractionExperiment.h"
#include "../../common/JFJochMessages.h"
// Minimum fraction of a frame's in-resolution spots that must lie on a candidate lattice for the
// frame to be that crystal's. See the frame gate in AnalyzeIndexing, which is where it is applied.
constexpr float LATTICE_MIN_INDEXED_FRACTION = 0.20f;
// Tally one image's spots by their rank in its intensity-ordered spot list: how many images had a spot
// at that rank at all (`counted`) and on how many of them it lay on the lattice (`indexed`). Ice spots
// are skipped, as they are in the frame gate. Both are added to, and their length bounds the ranks
// considered. Counts rather than weights so that the tally is exact whatever order the images are
// summed in, which is what makes the budget below independent of the thread schedule.
void AddSpotBudgetEvidence(const std::vector<SpotToSave> &spots, bool index_ice_rings,
std::vector<int64_t> &indexed, std::vector<int64_t> &counted);
// How far the fall from the peak must exceed the counting noise of the spots for the peak to be one.
//
// Under the null - the spots lie on the lattice at the same rate at every depth - the running sum
// below is a driftless random walk in the counted spots: each is worth 1 - g with probability g and
// -g otherwise, so its step has mean zero and variance g(1-g). The MAXIMUM of such a walk is positive
// whatever the data, so an argmax taken on its own cuts every dataset, including one with nothing to
// cut. What is acted on is the FALL from the peak to the end of the list, which is the maximum of the
// same walk read backwards from the end, and the reflection principle gives that maximum's null law
// exactly: P(fall > z sqrt(g(1-g)T)) = 2(1 - Phi(z)) over T counted spots in all. The search over the
// ranks is therefore already paid for and no further multiple-comparison correction is due. z is set
// for one false cut in a thousand measurements, which over a corpus the size of a rotation test set
// (tens of crystals, a measurement per pass) expects none at all.
constexpr float SPOT_BUDGET_SIGNIFICANCE_Z = 3.29f; // 2(1 - Phi(z)) = 0.001
// The spot budget those tallies support: the rank at which indexed - LATTICE_MIN_INDEXED_FRACTION *
// counted, summed over the ranks down to it, peaks. Each spot that lies on the lattice is worth
// 1 - LATTICE_MIN_INDEXED_FRACTION and each one that does not costs LATTICE_MIN_INDEXED_FRACTION - the
// same weighing the frame gate applies to a spot list as a whole - so the sum rises exactly while the
// spots at that depth are on the lattice more often than the gate's floor. Deeper than the peak they
// are not: they are no longer this crystal's reflections, and they can only push a frame towards
// rejection while adding nothing the lattice recognises.
//
// Zero - keep the whole list - when the fall from that peak to the end of the list is no larger than
// the counting noise above, which is the case whenever the spots go on lying on the lattice at the
// same rate all the way down, and the case a bare argmax gets wrong.
int64_t SpotBudgetFromEvidence(const std::vector<int64_t> &indexed, const std::vector<int64_t> &counted);
bool AnalyzeIndexing(DataMessage &message,
const DiffractionExperiment &experiment,
const CrystalLattice &latt,
const std::vector<CrystalLattice> &extra_lattices = {});