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CIF_FIND_DUPLICATES(1) General Commands Manual CIF_FIND_DUPLICATES(1)

NAME

cif_find_duplicates - find COD numbers for the .cif files in given directories of file lists.

SYNOPSIS

cif_find_duplicates --options my-cif-dir1/ my-cif-dir2/files*.cif COD-cif-dir/

DESCRIPTION

Find COD numbers for the .cif files in given directories of file lists.

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.

--max-cell-length-difference 0.5
Maximum difference of unit cell lengths allowed for
entries regarded as the same, in angstroms
(default: 0.5).

--max-cell-angle-difference 1.2
Maximum difference of unit cell angles allowed for
entries regarded as the same, in angstroms
(default: 1.2).

--check-bibliography
Only CIFs that have different bibliography data are
declared different if all other parameters match.
CIFs with missing bibliographies are assumed to have
matching bibliographies (default).

--no-check-bibliography, --dont-check-bibliography
Ignore bibliographic data of all CIFs; thus even files
with different bibliographies will be regarded the same
if their cells, chemical formulae and measurement
conditions match.

--use-sigma, --dont-ignore-sigma, --no-ignore-sigma,
Use standard deviations (sigmas) when comparing unit
cell constants (default).

--no-use-sigma, --dont-use-sigma, --ignore-sigma
Ignore standard uncertainties (sigmas) when comparing
unit cell constants.

--check-sample-history
Only CIFs that have different sample history data
(as recorded in the _exptl_crystal_thermal_history
and _exptl_crystal_pressure_history tags) are declared
different if all other parameters match.

--no-check-sample-history,

--dont-check-sample-history,

--disregard-sample-history
Ignore sample history of all CIFs; thus even files
with different sample histories will be regarded the
same if their cells, chemical formulae and measurement
conditions match (default).

--use-attached-hydrogens
Include the number of implicit hydrogen atoms
when calculating the summary chemical formula.
Implicit hydrogen atoms are specified using
the _atom_site_attached_hydrogens data item.

--no-use-attached-hydrogens,

--ignore-attached-hydrogens
Ignore the number of implicit hydrogen atoms
when calculating the summary chemical formula.
Implicit hydrogen atoms are specified using
the _atom_site_attached_hydrogens data item
(default).

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

--die-on-errors, --dont-continue-on-errors,

--do-not-continue-on-errors, --no-continue-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 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_find_duplicates bugs using e-mail: cod-bugs@ibt.lt