NAME¶

cif_estimate_Z - calculate Z value (i.e. the number of "chemical formula units" in the unit cell) using the provided cell volume, crystal density and molecular weight.

SYNOPSIS¶

cif_estimate_Z --options input1.cif input*.cif

DESCRIPTION¶

Calculate Z value (i.e. the number of "chemical formula units" in the unit cell) using the provided cell volume, crystal density and molecular weight.

OPTIONS¶

--use-perl-parser
Use development CIF parser written in Perl.

--use-c-parser
Use faster C/Yacc CIF parser. Default.

--allow-fractional-z
Output also fractional Z values. They most probably
indicate errors, but might be needed for data checks.

--disallow-fractional-z
Treat fractional Z values as errors. Default.

-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.

--print-header
Print TSV stream header (column names).

--no-header
Do not print TSV header. Default.

--print-datablock-name

--print-data-block-name
Print the name of the data block and the file name.

--no-datablock-name

--no-data-block-name
Do not print data block name. Default.

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

--version
Output version information and exit.

REPORTING BUGS¶

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