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cif_cod_check() cif_cod_check()

NAME

cif_cod_check - Parse a CIF file, check if certain data values match COD requirements and IUCr data validation criteria (Version: 2000.06.09, ftp://ftp.iucr.ac.uk/pub/dvntests or ftp://ftp.iucr.org/pub/dvntests)

SYNOPSIS

cif_cod_check --options input1.cif input*.cif

DESCRIPTION

Parse a CIF file, check if certain data values match COD requirements and IUCr data validation criteria (Version: 2000.06.09, ftp://ftp.iucr.ac.uk/pub/dvntests or ftp://ftp.iucr.org/pub/dvntests)

OPTIONS

-c, --always-continue Continue processing and return successful return status even if errors are diagnosed.

-c-, --always-die Stop and return error status if errors are diagnosed.

--continue-on-errors Do not terminate script if errors are raised.

--die-on-errors Terminate script immediately if errors are raised (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.

--use-perl-parser Use Perl parser for CIF parsing.

--use-c-parser Use Perl & C parser for CIF parsing (default).

--cif-input Use CIF format for input (default).

--json-input Use JSON format for input.

For every --check-xyz option, there are the following corresponding related options:

--check-only-xyz Switch off any other checks and check ONLY xyz (the last option on the command line wins).

--dont-check-xyz, --do-not-check-xyz, --no-check-xyz Switch off checks of xyz condition.

The check options are:

--check-authors Check if the author names comply with the COD name syntax requirements.

--check-bibliography Check if the bibliographical information refering to the original source is present in the file.

--require-only-doi Treat the presence of the doi as sufficient bibliographic information.

--require-full-bibliography Require a more detailed set of bibliographic information containing such items as publication journal, year, volume, page numbers, etc.

--check-chemical-formula-sum Check if the summary chemical formula complies with the chemical formula syntax requirements. This check uses a simple syntax that does not take into account things such as chemical element types, chemical element order, etc.

--check-pd-block-relations Check if the relations between powder diffractogram and phase data blocks are properly described.

--check-spacegroup-info

--check-operators, --check-symmetry-operators

--check-unit-cell

--check-symmetry

--check-simultaneous-presence

--check-limits

--print-limits

--add-limits limits.lst

--limits-file limits.lst

--reset-limits

--check-temperature-factors

--max-year-temperature-factors-optional 1969

--check-embedded-file-integrity

--check-z

--check-disorder

--check-all Enable all available checks.

--check-none, --dont-check-any,

--do-not-check-any, --no-check-any Disable all available checks.

--help, --usage Output a short usage message (this message) and exit.

--version Output version information and exit.

REPORTING BUGS

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