#! /bin/sh

#BEGIN DEPEND------------------------------------------------------------------
INPUT_MODULES='src/lib/perl5/COD/CIF/Data/AtomList.pm'
#END DEPEND--------------------------------------------------------------------

perl <<'END_SCRIPT'
#------------------------------------------------------------------------------
#$Author: antanas $
#$Date: 2017-02-24 18:38:55 +0200 (Fri, 24 Feb 2017) $
#$Revision: 4974 $
#$URL: svn://www.crystallography.net/cod-tools/tags/v2.11/tests/shtests/cif_disorder_groups_001.sh $
#------------------------------------------------------------------------------
#*
#  Unit test for the COD::CIF::Data::AtomList module subroutines that deal
#  with the disorder group generation.
#**

use strict;
use warnings;
use COD::CIF::Data::AtomList qw( atom_groups );

# Two disorder assemblies, site 'A' has a lower occupancy in
# the first disorder site '1'.
my $atoms =
[
    {
        'site_label'=>'C1',
        'name'=>'C1',
        'assembly'=>'A',
        'group'=>'1',
        'atom_site_occupancy'=>'0.3'
    },
    {
        'site_label'=>'C2',
        'name'=>'C2',
        'assembly'=>'A',
        'group'=>'2',
        'atom_site_occupancy'=>'0.7'
    },

    {
        'site_label'=>'C3',
        'name'=>'C3',
        'assembly'=>'B',
        'group'=>'1',
        'atom_site_occupancy'=>'0.6'
    },
    {
        'site_label'=>'C4',
        'name'=>'C4',
        'assembly'=>'B',
        'group'=>'2',
        'atom_site_occupancy'=>'0.4'
    }
];

my $groups = atom_groups($atoms);

my $configuration_no = 0;
for my $group (@{$groups}) {
    $configuration_no++;
    print "Configuration no.: $configuration_no\n";
    for my $atom ( @{$group} ) {
        #print $atom;
        print $atom->{'name'} . " "
            . $atom->{'assembly'} . " "
            . $atom->{'group'} . " "
            . $atom->{'atom_site_occupancy'} . "\n";
    }
}

END_SCRIPT
