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#1 Integration in P1 needed
Need to perform the integration in P1 as this is probably going to make xia2 much more reliable. This will also need a method to get the refined triclinic basis (special) from the indexer interface, and some paper moving to refine the unit cell constants with the lattice constraints applied and to handle the reindexing at the end. Existing lattice tests for e.g. pseudocentring will still be needed.
Discussion
Anonymous
(1) look at the Indexer interface
(2) extend this to include P1 matrix calculations
(3) include same LOGIC for the e.g. pseudocentring tests etc.
(4) no need to reintegrate, but there is much need to reindex the data carefully.
However if the unit cell and symmetry are given by the user then this should be used for the integration as it is "canonically" correct.
We already record indxr_other_lattice_cell - so it should not be hard to hijack this to get the P1 cell out, and also to record the triclinic orientation matrix (or XPARM) in the bucket. Only thing which would be needed is to ensure that this is saved when the initial indexing is done with XDS or to do it explicitly with Mosflm and / or labeliit.