.TH CIF_GUESS_AMCSD_ATOM_TYPES 1
.SH NAME
cif_guess_AMCSD_atom_types \- read the CIF file, assuming that it follows AMCSD atom naming conventions, and assign atom types and attached hydrogen counts as follows: \- for 'Wat' atoms (with or without a number) assign atom type 'O' and hydrogen count 2. \- for 'O\-H' atoms assign atom type 'O' and hydrogen count 1. \- for 'OH' atoms assign atom type 'O' and hydrogen count 0 (hydrogen atoms are usually given explicitly in such cases). \- For other 'O[a\-rt\-z]' matching atoms, assign type 'O' and no attached hydrogens.

.SH SYNOPSIS
cif_guess_AMCSD_atom_types \-\-options input1.cif input*.cif

.SH DESCRIPTION
Read the CIF file, assuming that it follows AMCSD atom naming conventions,
and assign atom types and attached hydrogen counts as follows:

\- for 'Wat' atoms (with or without a number) assign atom type 'O'
and hydrogen count 2.

\- for 'O\-H' atoms assign atom type 'O' and hydrogen count 1.

\- for 'OH' atoms assign atom type 'O' and hydrogen count 0
(hydrogen atoms are usually given explicitly in such cases).

\- For other 'O[a\-rt\-z]' matching atoms, assign type 'O' and
no attached hydrogens.

.SH OPTIONS
\-\-keep\-tag\-order
                  Keep the original tag order in CIF file (default).

\-\-sort\-tags
                  Reorder tags in CIF file according to COD.


\-\-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.

.SH "REPORTING BUGS"
Report cif_guess_AMCSD_atom_types bugs using e\-mail: cod\-bugs@ibt.lt