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.

SYNOPSIS

       cif_guess_AMCSD_atom_types --options input1.cif input*.cif

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.

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.

REPORTING BUGS

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

                                                                    CIF_GUESS_AMCSD_ATOM_TYPES(1)