| cif_Fcalc() | cif_Fcalc() |
cif_Fcalc - Compute the structure factors from CIF files.
cif_Fcalc --options input1.cif input*.cif
Compute the structure factors from CIF files.
--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 values are (10, -10, 10, -10, 10, -10).
--get-hkl-data
Providing of a path to COD file which contains
hkl data.
--dump-xyz-coordinates
Print an XYZ file.
This option is deprecated and will be removed in
future releases.
--dump-Cromer-Mann
Print a Cromer-Mann coefficients from CIF file.
This option is deprecated and will be removed in
future releases.
--dump-cell-parameters
Print a short usage message with cell parameters.
This option is deprecated and will be removed in
future releases.
--dump-sorted-F
Sort Fhkl numerically descending.
This option is deprecated and will be removed in
future releases.
--dump-atoms-and-neighbors
Print a labels of atoms and their neighbors from
a CIF file.
This option is deprecated and will be removed in
future releases.
--dump-test-Fhkl
Print a following list:
h k l
F(phase)^2
F(phase, T.factor)^2
F(phase, T.factor,anomalous-dispersion)^2
This option is deprecated and will be removed in
future releases.
--dump-cell-xyz-coordinates
Print a XYZ file which contains all atoms of cell.
This option is deprecated and will be removed in
future releases.
--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.
Report cif_Fcalc bugs using e-mail: cod-bugs@ibt.lt