None of these changes the answer on a well-separated cubic standard - the LaB6
distance series is bit-identical by both methods - but each one is a case where
input is dropped or mis-assigned without saying so.
The circumcentre vote grid was a fixed 4000x4000 box, and the caller never
passed anything else. That allocated 128 MB whatever the detector, and on a
detector larger than 4000 px in either direction it put the beam centre outside
the grid, so every vote was discarded and the guess failed with "Beam center
not found". Span the spots' own bounding box instead: a powder ring encloses
its centre, so that is where the answer has to be. uint32 votes while there -
the most any bin can take is C(500,3).
Spots were assigned to the FIRST calibrant ring within a fixed 0.1 1/A, not the
nearest. Silver behenate's orders sit 0.108 1/A apart and hexagonal ice has
three rings inside 0.06, so for those two standards the window reaches the
neighbour and every point lands on the lower-q ring of the pair, biasing the
distance. Take the nearest ring, and clamp the window to half the gap to the
neighbour - which is what the profile path already did inline, now shared as
RingMatchWindow and covered by a test that checks it actually narrows on the
crowded standards and not on LaB6.
A profile bin no pixel fell in is NaN. SectorPeakQ dropped such a sector by
accident, through NaN comparisons falling false; check the four background bins
and return explicitly.
Ice-ring handling is switched off in calibration mode. Flagged spots are sorted
last by the spot budget and so discarded first, which for --calibrant ice
throws away exactly what is being calibrated on.
The two per-ring std::cout lines in GuessGeometry are gone: a library has no
business writing to a terminal, and constructing a Logger to keep them would
emit a version banner from inside a fit. What matched belongs in the result
struct, which the quality gating still to come needs anyway.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01NfuDvf5ipV3Hi8TiCUKD27
leonarski_fandClaude Opus 5
5a80d2df53