NAME¶

cif2hkl - cif2hkl

SYNOPSIS¶

cif2hkl [options][-o outfile] file1 file2 ...

DESCRIPTION¶

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, -h

Show this help

--version, -v

Display program version

--out FILE, -o FILE

Specify the name of the next output file. Default is to add .hkl to the initial file name.

--lambda LAMBDA, -l LAMBDA

Set the incoming probe wavelength [Angs]. Default is 0.5

--powder, -p

Generate a list of unique HKL reflections (for powders). Default.

--xtal, -x

Generate a list of all HKL reflections (for single crystals).

--mode MODE, -m MODE

Generate structure factors for given probe, where MODE is NUC=neutron(default) XRA=xrays ELE=electrons

--verbose

Display processing details.

--no-output-files

Just read the CIF/CFL/ShelX file (for checking).

Example: ./cif2hkl --powder --mode NUC -o CaF2.laz CaF2.cfl