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 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.

REPORTING BUGS

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

                                                                                                    CIF_FCALC(1)