table of contents
| cif_Fcalc() | cif_Fcalc() |
NAME¶
cif_Fcalc - Compute the structure factors from CIF files.SYNOPSIS¶
cif_Fcalc --options input1.cif input*.cifDESCRIPTION¶
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 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.