cif2hkl1
Cif2hkl
Usage
cif2hkl [options]
[-o
outfile]
file1
file2 ...
Overview
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
Releases
2 releases since Debian 12 (Bookworm); the text changed 1 time.