[phenixbb] phenix.reciprocal_space_arrays: a new command line tool to get Fcalc, Fbulk, Fmask, FOM, HL, and more all in one MTZ file

Pavel Afonine pafonine at lbl.gov
Fri Apr 1 16:16:59 PDT 2011

PHENIX users:

just a quick notice: starting PHENIX nightly build version dev-717 and 
up, a new command line tool


will be available. This tool takes a PDB model and a data file (in most 
of commonly used formats: MTZ, CNS, SHELX,...) and outputs a MTZ file 
containing a number of arrays that are typically used in various 
crystallographic calculations, such as R-factors, maps, refinement 
targets, etc. The output arrays include:

Fmodel, Fcalc, Fmask, Fbulk, FOM, resolution, HL(input original, 
computed from model and combined), FB_CART (overall anisotropic scale), 
input Fobs and Rfree-flags and more.

To run:

phenix.reciprocal_space_arrays model.pdb data.mtz

To see the result:

phenix.mtz.dump output_file.mtz

Please let me know should you have any questions, suggestions or simply 
find a bug!


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