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Indexing: a coplanar cell leaves the frame unindexed instead of throwing

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The online broker cancelled a collection with "Crystal lattice is coplanar and has no reciprocal
cell". The candidate filter in PostIndexingRefinement (used by FFT, FFTW and ffbidx) tests lengths,
angles and spot count only; three rows 120 deg apart in one plane pass all of them, and spots along
the plane normal index as (0,0,0). Such a candidate - from ffbidx, or one the least-squares
refinement walked flat - went on to LatticeSearch and XtalOptimizer, which refuses it and leaves it
in place, and then reached Astar() in AnalyzeIndexing/prediction, which throws; the receiver turns
that into a cancelled acquisition.

- Refine() rejects a candidate below MIN_BASIS_VOLUME_FRACTION, like any other bad candidate.
- XtalOptimizerInternal builds the refined lattice first and counts a coplanar result as a failed
  refinement, writing nothing back (the residual's volume clamp lets a solve end there and report
  success).

Test: PostIndexingRefinement_CoplanarCandidateIsRejected threw the exact message before the fix.
rugnux p.mtz unchanged on the three in-house reference sets at --prepass-fraction 1.

Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01SVmAWnzCmRKAXVUCdc4iNi
This commit is contained in:
leonarski_f
2026-10-07 13:55:44 +02:00
co-authored by Claude Opus 5.5
parent 280ff0a4a0
commit e6bbfea4c4
3 changed files with 72 additions and 18 deletions
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image_analysis/indexing/PostIndexingRefinement.cpp
+6
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@@ -270,6 +270,12 @@ std::vector<CrystalLattice> Refine(const std::vector<Coord> &in_spots,
cos_gamma > cos_min_angle || cos_gamma < cos_max_angle)
continue;
// Three coplanar rows pass both tests above - 120 deg apart in one plane is inside any angle
// window - and the refinement can walk a candidate there. Such a cell has no reciprocal basis,
// so it is not a lattice: the same volume test as CrystalLattice::VolumeFraction().
if (std::abs(cell_rows.determinant()) < MIN_BASIS_VOLUME_FRACTION * row_norms.prod())
continue;
int64_t indexed_spot_count = 0;
auto indexed_mask = ComputeIndexedMask(spots.topRows(nspots), cell_cols, p.indexing_tolerance, indexed_spot_count);