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cif_cell_contents() cif_cell_contents()

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, --dont-continue-on-errors,

--do-not-continue-on-errors, --no-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.

--dont-use-attached-hydrogens,

--no-use-attached-hydrogens,

--ignore-attached-hydrogens Ignore number of implicit hydrogens, specified using _atom_site_attached_hydrogens tag, in calculation of the formula sum (default).

--assume-full-occupancies Assume that all atoms have full (1.0) occupancies.

--dont-assume-full-occupancies,

--no-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.

--dont-print-datablock-name,

--do-not-print-datablock-name,

--no-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