leonarski_fandClaude Opus 4.8
1089b75906
The two-pass geometry post-refinement previously wrote only the second
(refined-geometry) pass. Write both instead, so the header-geometry and
post-refined results can be compared directly and the better one kept:
<prefix>_01_* first pass, at the header geometry (the plain single-pass
baseline)
<prefix>_02_* second pass, at the post-refined geometry
Each is a complete standalone result - its own merged reflections
(.mtz/.cif), per-image _process.h5 (with --write-process-h5), ice-ring
flags and mmCIF detector geometry, all consistent with the geometry that
pass actually used.
Mechanics: the pre-pass now stores the post-refined detector geometry
instead of applying it mid-pass (so the first pass finishes and writes at
the header geometry), and no longer returns early - it continues through the
full write. Run() then applies the stored geometry, lets the second pass
re-search a reindex-derived space group, and routes the two passes to the
_01 / _02 prefixes. The second pass's result is unchanged from before.
Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
Jungfraujoch
Application to receive data from the PSI JUNGFRAU and EIGER detectors.
All documentation is now placed in docs/ subdirectory and for the current version hosted on Jungfraujoch Read The Docs page.