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,
-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