Provided by: cod-tools_3.7.0+dfsg-1build1_amd64
NAME
cif_cell_contents - calculate cell contents from atom coordinates and symmetry information.
SYNOPSIS
cif_cell_contents --options input1.cif input*.cif
DESCRIPTION
Calculate cell contents from atom coordinates and symmetry information.
OPTIONS
-c, --continue-on-errors Keep processing subsequent data blocks even if one data block had fatal processing errors. -c-, --die-on-errors, --no-continue-on-errors, --dont-continue-on-errors, --do-not-continue-on-errors Terminate script immediately if some data block could not be processed (default). --continue-on-warnings Do not terminate script if warnings are raised (default) --die-on-warnings Terminate script immediately if warnings are raised --continue-on-notes Do not terminate script if notes are raised (default) --die-on-notes Terminate script immediately if notes are raised -Z, --cell-formula-units-Z 1 Specify number of formula sum units in the unit cell. Default: taken from the input CIF if present, otherwise assumed to be 1. --use-attached-hydrogens Include number of implicit hydrogens, specified using _atom_site_attached_hydrogens tag, into the formula sum (default). --no-use-attached-hydrogens, --dont-use-attached-hydrogens, --ignore-attached-hydrogens Ignore number of implicit hydrogens, specified using _atom_site_attached_hydrogens tag, in calculation of the formula sum. --assume-full-occupancies Assume that all atoms have full (1.0) occupancies. --no-assume-full-occupancies, --dont-assume-full-occupancies, --use-original-occupancies Use original atom site occupancies, as given in CIF file (default). --print-datablock-name Print data block name, tab-separated, before each formula. --no-print-datablock-name, --dont-print-datablock-name, --do-not-print-datablock-name Do not print data block name (default). --use-perl-parser Use Perl parser to parse CIF files. --use-c-parser Use C parser to parse CIF files (default). --help, --usage Output a short usage message (this message) and exit. --version Output version information and exit.
REPORTING BUGS
Report cif_cell_contents bugs using e-mail: cod-bugs@ibt.lt CIF_CELL_CONTENTS(1)