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cif2hkl - CrysFML based utility for generating .lau files for McStas

Author: Emmanuel Farhi, ILL. Part of the iFit suite

Compilation

gfortran -O2 -o cif2hkl cif2hkl.F90 -lm cif2hkl --xtal file.cif cif2hkl --powder file.cif

Use

cif2hkl --help

Usage: cif2hkl [options][-o outfile] file1 file2 ...
Action: Read a CIF/CFL/SHX/PCR crystallographic description
        and generates a HKL F^2 reflection list.
Input:
  file1...          Input file in CIF, PCR, CFL, SHX, INS, RES format.
                      The file format is determined from its extension
                        .CIF           Crystallographic Information File
                        .PCR/.CFL      FullProf file
                        .SHX/.INS/.RES ShelX file
Output:
  a file with readable header, and reflection list with columns
    [ H K L Multiplicity Sin(Theta/Lambda) d_spacing |F|^2 ]
Options:
--help     or -h    Show this help
--version  or -v    Display program version
--out FILE          Specify the name of the next output file.
   -o FILE            Default is to add .hkl to the initial file name.
--lambda LAMBDA     Set the incoming probe wavelength [Angs].
   -l    LAMBDA       Default is 0.5
--powder   or -p    Generate a list of unique HKL reflections (for powders). Default.
--xtal     or -x    Generate a list of all HKL reflections (for single crystals).
--verbose           Display processing details.
--no-outout-files   Just read the CIF/CFL/ShellX file (for checking).
Example: cif2hkl -o CaF2.laz CaF2.cfl


Last Modified: Tuesday, 26-Mar-2013 09:36:35 CET
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