lu_fcf2mono

lu_fcf2mono

    usage: [python] lu_fcf2mono.py [options] file.fcf
    Options:
      -h, --help            show this help message and exit
      -o FO, --output=FO    (HDF5) output file name [default: mono.h5]
      -I I, --min_I=I       minimum intensity [default: 0.0]
      -r MAX_H, --max_h=MAX_H
                                    maximum |h|, 0.0 for no filtering  [default: 0.0]
      -N MAX_N, --max_N=MAX_N
                                    maximum number of reflexions, 0 for all [default: 0]
      -s MIN_I_TO_SIGMA, --min_I_to_sigma=MIN_I_TO_SIGMA
                            minimum I/sigma, 0.0 for no filtering [default: 0.0]
      -e HKL_EQUIVS, --hkl_equivs=HKL_EQUIVS
                            laue symmetry [default: '[(h,k,l), (-h,-k,-l)]']
      -c CIF, --cif=CIF     optional: CIF file name. File content will be stored
                            in the output file.

Input_' - '_unique set of monochromatic structure factors file in FCF format, optionally also crystallographic data in CIF format

Output - binary file in HDF5 format, suitable for use in data indexing routine

The program imports a unique set of monochromatic structure factors from FCF file, expands it based on the user-provided equations to the full set of equivalent reflections and stores them in HDF5 format for further use with indexing routines.

Option -e requires the user to provide the conditions for Laue symmetry equivalents for a given set, in the form of python-style list.