[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
phenix.reciprocal_space_arrays
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!
Pavel.
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