NAME¶

cif_Fcalc - compute the structure factors from CIF files.

SYNOPSIS¶

cif_Fcalc --options input1.cif input*.cif

DESCRIPTION¶

Compute the structure factors from CIF files.

OPTIONS¶

--max-Fhkl-number
Selection of sorted (numerically and Friedel's law)
Fhkl number.

--external_CR_table
Use Cromer Mann coefficients from external
source: table 6.1.1.4.

--max-resolution
Selection of resolution.

--isotropic-Tf
Use isotropic temperature factor for structure
factor calculations.

--Miller-indexes "5 6 7 -1 2 -6"
Provide limits on the Miller indices
(hmax, hmin, kmax, kmin, lmax, lmin).
Default: '10 -10 10 -10 10 -10'.

--get-hkl-data
Providing of a path to COD file which contains
hkl data.

--use-perl-parser
Use development CIF parser written in Perl.

--use-c-parser
Use faster C/Yacc CIF parser (default).

--help, --usage
Output a short usage message (this message) and exit.

--version
Output version information and exit.

REPORTING BUGS¶

Report cif_Fcalc bugs using e-mail: cod-bugs@ibt.lt