leonarski_f
8874a788e6
The second pass is meant to re-integrate at the refined geometry, not to re-decide the symmetry: it reuses pass 1's space group so a borderline determination cannot flip between the two passes. A group that came from the intensity-based centred-lattice test was excluded from that, on the grounds that its conventional setting is not the frame the de-novo indexer returns - but the primitive->conventional reindex that handles exactly that case, and the centring check that refuses a pass whose lattice the group cannot describe, were both already in place. The exclusion only switched them off, and with them the reuse itself, leaving pass 2 free to search again. On a crystal whose C-centring is pseudo-symmetric to 2.4% of axis-length equality - against the 3% tolerance the Bravais classification allows - that re-search is a coin toss. Pass 1 confirmed the centring from the intensities and pass 2, a quarter of a millimetre of refined detector distance away, classified the same lattice as triclinic and merged the run in P1, doubling the asymmetric unit. With the group carried over, pass 2's own lattice is reindexed into it where the metric allows and the pass is dropped where it does not, which is what happens for every non-reindexed group already. Only a run whose pass-1 group came from that test can change; every other run takes the identical branch.
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.