NAME¶

cif_sort_atoms - sort atoms in a CIF file in given order. Accepts more than one sorting criterion.

SYNOPSIS¶

cif_sort_atoms --options input1.cif input*.cif

DESCRIPTION¶

Sort atoms in a CIF file in given order. Accepts more than one sorting criterion.

OPTIONS¶

-l, --lexicographic
Sort by lexicographic order (default).

-Z, --atomic-number
Sort by atomic number.

--ascending-numerical _atom_site_occupancy
Sort by values of CIF data item in ascending numerical
order.

--descending-numerical _atom_site_occupancy
Sort by values of CIF data item in descending numerical
order.

--ascending-lexical _atom_site_label
Sort by values of CIF data item in ascending lexical
order.

--descending-lexical _atom_site_label
Sort by values of CIF data item in descending lexical
order.

-r, --reverse
Reverse the ordering.

--order-child-loops
Also order loops with data items referencing
'_atom_site_label'.

--no-order-child-loops
Preserve the original order of loops with data items
referencing '_atom_site_label' (default).

--record-original-order
Record the original atom order.

--no-record-original-order
Do not record the original atom order (default).

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

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

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

--version
Output version information and exit.

REPORTING BUGS¶

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