Files
Jungfraujoch/tests/SpindleBlindFractionTest.cpp
T
leonarski_f a39fd29f77
Build Packages / XDS test (JFJoch plugin) (push) Successful in 11m4s
Build Packages / Unit tests (push) Skipped
Build Packages / build:windows:nocuda (push) Successful in 17m46s
Build Packages / build:windows:cuda (push) Successful in 20m20s
Build Packages / build:viewer-tgz:cpu (push) Successful in 15m56s
Build Packages / build:viewer-tgz:cuda (push) Successful in 17m57s
Build Packages / build:rugnux-tgz (x86_64) (push) Successful in 14m10s
Build Packages / build:rugnux:windows (push) Successful in 11m12s
Build Packages / build:rugnux:aarch64 (cross) (push) Successful in 7m14s
Build Packages / build:rpm (rocky8_nocuda) (push) Successful in 22m13s
Build Packages / build:rpm (rocky9_nocuda) (push) Successful in 19m17s
Build Packages / build:rpm (ubuntu2204_nocuda) (push) Successful in 21m21s
Build Packages / build:rpm (ubuntu2404_nocuda) (push) Successful in 17m26s
Build Packages / build:rpm (rocky8_sls9) (push) Successful in 23m56s
Build Packages / build:rpm (rocky9_sls9) (push) Successful in 20m48s
Build Packages / build:rpm (rocky8) (push) Successful in 23m43s
Build Packages / build:rpm (rocky9) (push) Successful in 20m38s
Build Packages / build:rpm (ubuntu2204) (push) Successful in 24m57s
Build Packages / build:rpm (ubuntu2404) (push) Successful in 20m58s
Build Packages / XDS test (durin plugin) (push) Successful in 10m43s
Build Packages / Generate python client (push) Successful in 47s
Build Packages / Build documentation (push) Successful in 1m5s
Build Packages / Create release (push) Skipped
Build Packages / XDS test (neggia plugin) (push) Successful in 8m57s
Build Packages / DIALS test (push) Successful in 18m40s
v1.0.0-rc.167 (#77)
* `rugnux --model` reports CC(model, data) - the correlation of the merged intensities with the placed, scaled model - by resolution shell, on the same shells as CC1/2, with the reflection count and a significance for each.
* `rugnux --model` fits the model's scale, anisotropic B and bulk-solvent parameters on the working reflections only, so the R-free it reports is measured against a model no free reflection helped scale.
* The bulk-solvent parameters of `rugnux --model` are searched over their physically meaningful range instead of being fitted without bounds, so a model is never scaled with a solvent term that has silently switched itself off.
* The rigid-body placement of `rugnux --model` uses the same bounded bulk solvent as the reported fit, so a model is no longer placed against a target carrying a solvent term with no physical meaning.
* `rugnux --model` puts the model into the data's own description of the lattice before placing it, so a model whose cell is written on other axes - I-centred where the run indexed C-centred, a different unique axis, a permuted orthorhombic cell - is placed rather than scored where it was read; `MODEL_CHANGE_OF_BASIS=` and `MODEL_SETTING_AS_READ=` report it when it happens.
* The rugnux results report opens with a summary - `VERDICT=` (`OK`, `WARNINGS`, `UNUSABLE`, `FAILED`), `VERDICT_TEXT=`, `PATHOLOGY_FLAGS=` with one closed-vocabulary code per condition that warned, and the `WARNING:` lines, which used to close the file - and the sections after it are renumbered 1-5 with no gaps.
* `rugnux --developer` writes the full results report - the pipeline-internal keys and the long explanations the default report now leaves out - and `--finalist-ledger` adds the evidence for every space group the search considered, not only the one it adopted.
* The results report warns when the merged data carry no usable signal and when too little of reciprocal space was measured inside the fitted resolution, and omits `FITTED_RESOLUTION` where the CC1/2 curve it is fitted on never falls off.
* rugnux detects translational pseudo-symmetry and reports it under the `PSEUDO_TRANSLATION` flag as `TNCS_DETECTED=` and the `TNCS_*` keys - a translation the merged data are exactly invariant under is reported as `UNDECLARED_LATTICE_TRANSLATION=` under `LATTICE_TRANSLATION` instead - and a detected pseudo-translation can no longer buy a false screw axis in the space-group search or hide a twin from the L-test (`L_TEST_VS_TNCS=`).
* The space-group search determines glide planes from zonal systematic absences, so a non-Sohncke space group such as P 2_1/c or Pbca is named where the run previously stopped at its Sohncke subgroup; `SOHNCKE_SPACE_GROUP=` carries the best Sohncke group beside it on every run that searched, and a centre of symmetry is never claimed.
* Where the cell metric carries more rotational symmetry than the Bravais class the indexer named, the extra rotations are put to the intensities and the space-group search is asked again on the metric's own cell - adopted only where the intensities confirm the higher symmetry - so a lattice that is nearly but not exactly hexagonal, or whose reduction landed in a sub-cell, still reaches its true point group.
* Systematic-absence calls rest on the evidence rather than on counts: a screw axis whose absent class the data show extinct is no longer refused because a handful of reflections in it read as present, and `SPACE_GROUP_ALTERNATIVES=` no longer drops a candidate that differs only on a zone the sweep never measured.
* A reference correlation measured on too few reflections is refused instead of scored zero, so a run given a reference MTZ is no longer reindexed on an operator that mapped almost everything outside the reference's coverage.
* A frame counts as indexed from 6 spots on its lattice rather than 9, so a weakly diffracting crystal whose frames cannot carry 9 is no longer refused the lattice it fits; `--min-indexed-spots` overrides it.
* `-C` accepts a known cell in any equivalent description - conventional or primitive, centred or not - instead of only the reduced primitive form, so a centred cell given the way it is published no longer makes the run report that it found no lattice.
* Each reflection is corrected for the sensor's quantum efficiency at the angle it meets the detector (attenuation lengths from the NIST tables, which also fixes the spot-width parallax term on CdTe) and for the attenuation of the flight path between the sample and its pixel; `--flight-path air|helium|vacuum` declares the medium - default air, since no file states it - and the report says what was assumed and what it was worth. The unmerged MTZ records the factors in new `QE` and `FLIGHT` columns beside `LP`, so raw counts are `I / LP * QE * FLIGHT`, and `_process.h5` in new optional `qe` and `flight` datasets.
* Rotation geometry post-refinement fits the crystal and the detector at once, against the observed spot positions and the observed rocking angles together, so the refined distance depends far less on how wrong the file's distance was.
* A coarsely sliced sweep integrates correctly: partials are joined into one rocking event by angle rather than by frame count, so two crossings of the Ewald sphere are no longer summed into one full, and at 0.5 degrees per image or coarser the per-frame geometry refinement accepts a spot whose miss the exposure's own rotation accounts for.
* `rugnux --mode scale` reports the detector tilt and direct beam of the geometry it re-scaled at, instead of zeros that read as a flat detector, and no longer warns that no image was indexed on a run whose lattice came from its input file.
* Every rotation run that determined a space group and merged reports what the mounting cost: `SPINDLE_LOST_UNIQUE_FRACTION=` is the fraction (0-1) of unique reflections the mounting made unmeasurable under the measured point group, also written to the master as `/entry/MX/spindleLostUniqueFraction` and what the mounting warning fires on; `SPINDLE_SYMMETRY_AXIS_ANGLE_DEG=` / `SPINDLE_SYMMETRY_AXIS_ORDER=` describe the mounting in the `--developer` report.
* Stills and grid scans carry a per-image `spindle_blind_fraction` - how much of a rotation sweep's blind cone this orientation would make unrecoverable, 0.5 and above calling for a second orientation - through the CBOR stream, HDF5 (`/entry/MX/spindleBlindFraction`), the plot and scan-result APIs, and the viewer and frontend plots; an absent value means the frame could not be assessed and is not a 0.
* The results report's `REPORT_VERSION` is 7.

Reviewed-on: #77
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-09-09 07:25:13 +02:00

174 lines
9.3 KiB
C++

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#include <catch2/catch_test_macros.hpp>
#include <catch2/matchers/catch_matchers_floating_point.hpp>
#include "../image_analysis/indexing/SpindleBlindFraction.h"
using Catch::Matchers::WithinAbs;
TEST_CASE("SpindleBlindFraction_Overlap", "[Indexing][Spindle]") {
// x is the FOLDED miss-angle over theta_max: 0 both on the spindle and perpendicular to it.
// A row at either end leaves the whole cone unrecoverable; one on the cone edge leaves none.
CHECK_THAT(BlindConeSelfOverlap(0.0f), WithinAbs(1.0f, 1e-6));
CHECK_THAT(BlindConeSelfOverlap(1.0f), WithinAbs(0.0f, 1e-6));
CHECK_THAT(BlindConeSelfOverlap(2.0f), WithinAbs(0.0f, 1e-6));
// Half way into the cone the two caps still share 39% of their area.
CHECK_THAT(BlindConeSelfOverlap(0.5f), WithinAbs(0.3910f, 1e-3));
// Monotone decreasing
for (int i = 0; i < 20; i++)
CHECK(BlindConeSelfOverlap(i / 20.0f) >= BlindConeSelfOverlap((i + 1) / 20.0f));
}
TEST_CASE("SpindleBlindFraction_Rows", "[Indexing][Spindle]") {
const Coord spindle(0, 0, 1);
const float theta_max = 20.0f;
SECTION("a short row on the spindle is the worst case") {
const std::vector<Coord> rows = {Coord(0, 0, 50), Coord(60, 0, 0), Coord(0, 70, 0)};
const std::vector<float> mag = {100, 90, 80};
const auto s = SpindleBlindFraction(rows, mag, spindle, theta_max);
REQUIRE(s.has_value());
CHECK_THAT(s->score, WithinAbs(1.0f, 1e-5));
CHECK_THAT(s->miss_angle_deg, WithinAbs(0.0f, 1e-3));
CHECK_THAT(s->row_length_A, WithinAbs(50.0f, 1e-3));
}
SECTION("a row perpendicular to the spindle is the worst case too") {
// The 2-fold about it carries the blind cone onto the cone's opposite lobe, which the sweep
// leaves equally unmeasured. Reporting this as harmless was the bug the fold fixes.
const std::vector<Coord> rows = {Coord(50, 0, 0), Coord(0, 60, 0), Coord(0, 0, 70)};
const std::vector<float> mag = {100, 90, 80};
const auto s = SpindleBlindFraction(rows, mag, spindle, theta_max);
REQUIRE(s.has_value());
CHECK_THAT(s->score, WithinAbs(1.0f, 1e-5));
CHECK_THAT(s->miss_angle_deg, WithinAbs(90.0f, 1e-3));
}
SECTION("no short row near either end of the range scores zero") {
// Rows well away from both the spindle and its perpendicular plane: any 2-fold about them
// swings the cone clear of itself, and one sweep loses nothing symmetry could have returned.
const std::vector<Coord> rows = {Coord(50, 0, 50), Coord(0, 60, 60), Coord(40, 40, 56)};
const std::vector<float> mag = {100, 90, 80};
const auto s = SpindleBlindFraction(rows, mag, spindle, theta_max);
REQUIRE(s.has_value());
CHECK_THAT(s->score, WithinAbs(0.0f, 1e-6));
}
SECTION("a row too long to be a symmetry axis is ignored") {
// 300 A along the spindle, in a crystal whose own rows are 70-85 A: 4x the shortest row is
// not a plausible symmetry axis, and the cone it sits in is not the crystal's problem.
const std::vector<Coord> rows = {Coord(50, 0, 50), Coord(0, 60, 60), Coord(0, 0, 300)};
const std::vector<float> mag = {100, 90, 80};
const auto s = SpindleBlindFraction(rows, mag, spindle, theta_max);
REQUIRE(s.has_value());
CHECK_THAT(s->score, WithinAbs(0.0f, 1e-6));
}
SECTION("the same row in a crystal that IS that big is not ignored") {
const std::vector<Coord> rows = {Coord(180, 0, 180), Coord(0, 200, 200), Coord(0, 0, 300)};
const std::vector<float> mag = {100, 90, 80};
const auto s = SpindleBlindFraction(rows, mag, spindle, theta_max);
REQUIRE(s.has_value());
CHECK_THAT(s->score, WithinAbs(1.0f, 1e-5));
CHECK_THAT(s->miss_angle_deg, WithinAbs(0.0f, 1e-3));
}
SECTION("a weak spurious short row does not shrink the length window") {
// What a long-cell still produces: the real rows near 300 A plus a weaker short peak. Taking
// the window off that peak would hide the aligned row and report the orientation harmless.
const std::vector<Coord> rows = {Coord(70, 70, 30), Coord(180, 0, 180), Coord(0, 0, 300)};
const std::vector<float> mag = {40, 100, 95};
const auto s = SpindleBlindFraction(rows, mag, spindle, theta_max);
REQUIRE(s.has_value());
CHECK_THAT(s->score, WithinAbs(1.0f, 1e-5));
}
SECTION("a lone 2-fold on an axis too long to see is recovered from the visible rows' normal") {
// A monoclinic-like crystal: the unique axis is far beyond the length window, so no
// shortlist row points along it, but every visible row is perpendicular to it, and the
// normal of any two of them is its direction - a symmetry axis is parallel in the direct
// and reciprocal bases. Here that direction is perpendicular to the spindle, the case the
// fold exists for; before the pair-normal search this scored 0, a silent "safe".
const std::vector<Coord> rows = {Coord(0, 45, 45), Coord(0, 60, 25)};
const std::vector<float> mag = {100, 90};
const auto s = SpindleBlindFraction(rows, mag, spindle, theta_max);
REQUIRE(s.has_value());
CHECK_THAT(s->score, WithinAbs(1.0f, 1e-5));
CHECK_THAT(s->miss_angle_deg, WithinAbs(90.0f, 1e-3));
// 0 marks a direction inferred from a pair of rows rather than a measured row.
CHECK_THAT(s->row_length_A, WithinAbs(0.0f, 1e-6));
}
SECTION("a shortlist the pass could not resolve gives no answer at all") {
// Strong rows ten times longer than the shortest entry: the grid has lost the crystal's real
// rows and is returning spurious short ones. Reporting zero here would be a silent "safe".
const std::vector<Coord> rows = {Coord(12, 5, 0), Coord(250, 0, 0), Coord(0, 0, 300)};
const std::vector<float> mag = {40, 100, 95};
CHECK_FALSE(SpindleBlindFraction(rows, mag, spindle, theta_max).has_value());
}
SECTION("no rows, no answer") {
CHECK_FALSE(SpindleBlindFraction({}, {}, spindle, theta_max).has_value());
CHECK_FALSE(SpindleBlindFraction({Coord(0, 0, 50)}, {1.0f}, Coord(0, 0, 0), theta_max).has_value());
}
SECTION("a wider cone at long wavelength makes the same miss-angle worse") {
const std::vector<Coord> rows = {Coord(0, 20, 50), Coord(50, 0, 50)};
const std::vector<float> mag = {100, 90};
const auto narrow = SpindleBlindFraction(rows, mag, spindle, 10.0f);
const auto wide = SpindleBlindFraction(rows, mag, spindle, 35.0f);
REQUIRE(narrow.has_value());
REQUIRE(wide.has_value());
CHECK(wide->score > narrow->score);
}
}
TEST_CASE("SpindleBlindFraction_FromLattice", "[Indexing][Spindle]") {
const Coord spindle(0, 0, 1);
const float theta_max = 20.0f;
SECTION("a known-cell frame answers from its lattice rows") {
// Monoclinic-like basis with the unique axis along the spindle. The severity needs no FFT
// shortlist: the lattice's own short rows carry the answer, here a worst case twice over
// (a row on the spindle and rows perpendicular to it).
const CrystalLattice latt(Coord(50, 0, 0), Coord(0, 0, 60), Coord(20, 70, 0));
const auto s = SpindleBlindFractionFromLattice(latt, spindle, theta_max);
REQUIRE(s.has_value());
CHECK_THAT(s->score, WithinAbs(1.0f, 1e-5));
}
SECTION("a long unique axis outside the window is recovered from the pair normals") {
// The 300 A axis is excluded by the length window as a row, but every kept row is
// perpendicular to it, so the normal of any pair recovers its direction - perpendicular
// to the spindle, the lone-diad worst case.
const CrystalLattice latt(Coord(0, 45, 45), Coord(300, 0, 0), Coord(0, -60, 25));
const auto s = SpindleBlindFractionFromLattice(latt, spindle, theta_max);
REQUIRE(s.has_value());
CHECK_THAT(s->score, WithinAbs(1.0f, 1e-5));
CHECK_THAT(s->miss_angle_deg, WithinAbs(90.0f, 1e-3));
CHECK_THAT(s->row_length_A, WithinAbs(0.0f, 1e-6));
}
SECTION("no cone, no answer") {
const CrystalLattice latt(Coord(50, 0, 0), Coord(0, 0, 60), Coord(20, 70, 0));
CHECK_FALSE(SpindleBlindFractionFromLattice(latt, spindle, 0.0f).has_value());
}
}
TEST_CASE("SpindleTrigger_States", "[Indexing][Spindle]") {
// The 0.5 threshold is a fold-angle gate: the score is monotone in the folded miss-angle and
// crosses 0.5 at fold = 0.4040 * theta_max (verified root of the overlap closed form).
CHECK_THAT(BlindConeSelfOverlap(0.4040f), WithinAbs(0.5f, 1e-3));
CHECK(SpindleTriggerState(0.5f) == SpindleTrigger::Engage);
CHECK(SpindleTriggerState(1.0f) == SpindleTrigger::Engage);
CHECK(SpindleTriggerState(0.49f) == SpindleTrigger::DontEngage);
CHECK(SpindleTriggerState(0.0f) == SpindleTrigger::DontEngage);
// No value is a third state, and the one automation must treat as Engage: a measured 0 says
// "one sweep loses nothing", absence says "nobody could look" - taking the second for the
// first is the unrecoverable error.
CHECK(SpindleTriggerState(std::nullopt) == SpindleTrigger::CannotSay);
}