[phenixbb] phenix.refine is renaming experimental phase labels and the purpose of _refine_data.mtz?
Francis E Reyes
Francis.Reyes at Colorado.EDU
Sat Sep 3 13:25:32 PDT 2011
When specifying exptl_fobs_phases_freeR_flags_1.mtz (HLAM,HLBM.HLCM,HLDM) as an experimental phase file in phenix.refine via the .def file, these HL coefficients are written to *_refine_data.mtz as HLA,HLB,HLC,HLD.
Now forgive me if I'm incorrect but HLA,HLB,HLC,HLD != HLAM,HLBM,HLCM,HLDM ? (where the former should come from phaser_1.mtz and the latter from resolve_1.mtz reflecting the density modification step).
Also it's not desirable to create a _refine_data.mtz as it's unclear where the experimental phase labels came from the first place. Suppose I'm doing iterative rounds of MRSAD (with updated models during model building), I may have several AutoSol directories containing MRSAD runs for updated models.
How am I going to know where the HL's in *_refine_data.mtz came from? (grepping .def files?)
It would be easier if the .def's contained the full paths of the original .mtz files and not a phenix combined data file. I may have my original reflections in one mtz, an R-free set in another, experimental phases in another, etc.
Francis E. Reyes M.Sc.
University of Colorado at Boulder
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