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* Building Jungfraujoch no longer needs zlib or Eigen installed on the machine, and the dependencies the build fetches are pinned and updated to current releases. * rugnux: improvements in indexing, lattice selection and geometry post-refinement, which index crystals that previously returned no lattice and keep the better of the two geometries a run measures. * rugnux: improvements in beam-centre measurement, beam-stop detection and space-group determination. * rugnux: the unit cell reported with a determined space group now obeys that group - a cell whose symmetry was confirmed from the intensities is re-refined under it, and a cell the group cannot describe is reported with a warning rather than as it stands. * rugnux drops the stretches of a rotation sweep whose removal measurably improves the merged intensities and reports what became of every frame, and decides the resolution cut on the crystal's own diffraction rather than on its ice rings. * The rugnux results report is machine-readable - every line that is not `KEY= value` data starts with `#` - and states the build it was written by, its authorship and its terms of use (`REPORT_VERSION= 8`). * `jfjoch_viewer`: improvements in the file manager (CBF frames beside HDF5 datasets, a remembered root), the dataset plots, the inspector and the image statistics, plus a settable font size, a view of the rugnux results report, usable performance over a remote display (`ssh -X`) and a reset of all settings to defaults; the reciprocal-space window is removed. * Broker fixes around DECTRIS collections and dark-mask calibration: re-initialising after a run that never started no longer freezes the broker, a cancelled calibration is abandoned instead of reported as done, and a collection whose start message never arrives ends by itself. Reviewed-on: #79 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
60 lines
4.0 KiB
C++
60 lines
4.0 KiB
C++
// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
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// SPDX-License-Identifier: GPL-3.0-only
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#pragma once
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#include "../../common/CrystalLattice.h"
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#include "../../common/DiffractionExperiment.h"
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#include "../../common/JFJochMessages.h"
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// Minimum fraction of a frame's in-resolution spots that must lie on a candidate lattice for the
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// frame to be that crystal's. See the frame gate in AnalyzeIndexing, which is where it is applied.
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constexpr float LATTICE_MIN_INDEXED_FRACTION = 0.20f;
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// Tally one image's spots by their rank in its intensity-ordered spot list: how many images had a spot
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// at that rank at all (`counted`) and on how many of them it lay on the lattice (`indexed`). Ice spots
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// are skipped, as they are in the frame gate. Both are added to, and their length bounds the ranks
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// considered. Counts rather than weights so that the tally is exact whatever order the images are
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// summed in, which is what makes the budget below independent of the thread schedule.
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void AddSpotBudgetEvidence(const std::vector<SpotToSave> &spots, bool index_ice_rings,
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std::vector<int64_t> &indexed, std::vector<int64_t> &counted);
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// How far the fall from the peak must exceed the counting noise of the spots for the peak to be one.
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//
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// Under the null - the spots lie on the lattice at the same rate at every depth - the running sum
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// below is a driftless random walk in the counted spots: each is worth 1 - g with probability g and
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// -g otherwise, so its step has mean zero and variance g(1-g). The MAXIMUM of such a walk is positive
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// whatever the data, so an argmax taken on its own cuts every dataset, including one with nothing to
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// cut. What is acted on is the FALL from the peak to the end of the list, which is the maximum of the
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// same walk read backwards from the end, and the reflection principle gives that maximum's null law
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// exactly: P(fall > z sqrt(g(1-g)T)) = 2(1 - Phi(z)) over T counted spots in all. The search over the
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// ranks is therefore already paid for and no further multiple-comparison correction is due. z is set
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// for one false cut in a thousand measurements, which over a corpus the size of a rotation test set
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// (tens of crystals, a measurement per pass) expects none at all.
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constexpr float SPOT_BUDGET_SIGNIFICANCE_Z = 3.29f; // 2(1 - Phi(z)) = 0.001
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// The spot budget those tallies support: the rank at which indexed - LATTICE_MIN_INDEXED_FRACTION *
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// counted, summed over the ranks down to it, peaks. Each spot that lies on the lattice is worth
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// 1 - LATTICE_MIN_INDEXED_FRACTION and each one that does not costs LATTICE_MIN_INDEXED_FRACTION - the
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// same weighing the frame gate applies to a spot list as a whole - so the sum rises exactly while the
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// spots at that depth are on the lattice more often than the gate's floor. Deeper than the peak they
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// are not: they are no longer this crystal's reflections, and they can only push a frame towards
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// rejection while adding nothing the lattice recognises.
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//
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// Zero - keep the whole list - when the fall from that peak to the end of the list is no larger than
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// the counting noise above, which is the case whenever the spots go on lying on the lattice at the
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// same rate all the way down, and the case a bare argmax gets wrong.
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int64_t SpotBudgetFromEvidence(const std::vector<int64_t> &indexed, const std::vector<int64_t> &counted);
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// spots_on_lattice, when given, receives how many of this frame's non-ice spots lie on latt - the
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// numerator of the frame gate below, reported whatever the gate then decides. The rotation first
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// pass's acceptance test pools that count over its validation frames, so it needs it from the sparse
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// frames the gate refuses as much as from the ones it accepts.
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bool AnalyzeIndexing(DataMessage &message,
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const DiffractionExperiment &experiment,
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const CrystalLattice &latt,
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const std::vector<CrystalLattice> &extra_lattices = {},
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int64_t *spots_on_lattice = nullptr);
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