leonarski_f and Claude Opus 5 e78fbd55b7
Indexing: let the FFT search reach past 500 A, and stop clipping the peak background ...
fft_max_unit_cell_A was both the default and an enforced check_max, so 500 A was the longest
basis vector the FFT could ever return: FFTIndexer sizes its projected histogram from that value
and the transform's last usable bin IS that length. Of the PDB's 206950 X-ray entries, 1091
(0.53%) have an axis longer than that and were unindexable by construction. The accepted range
now goes to 1200 A, which leaves 8. The DEFAULT is unchanged at 500 - the histogram is sized from
the value in use, so nothing pays for the wider range unless a caller asks for it.
The peak picker's running-mean background was truncated at the ends of the spectrum rather than
slid inward, so a peak within bg_half (~15 A) of either end - which is exactly where the longest
cells sit - was judged on a one-sided background, biasing its prominence by however much the
spectrum sloped there. Keep the window a constant width and slide it. Both bounds stay
monotonically non-decreasing in j, so the GPU kernel's running sum is still valid.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com >
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leonarski_fandClaude Opus 5
e78fbd55b7