#! /bin/sh

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

perl <<'END_SCRIPT'
#------------------------------------------------------------------------------
#$Author: antanas $
#$Date: 2017-02-26 23:04:27 +0200 (Sun, 26 Feb 2017) $ 
#$Revision: 4975 $
#$URL: svn://www.crystallography.net/cod-tools/tags/v2.7/tests/shtests/cif_disorder_groups_005.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 );

# Four disorder assemblies that showcase the selection of the subset
# from the set of all possible combinations. Site B contains three
# disorder sites all of which have the same occupancy.
my $atoms =
[
    {
        'site_label'=>'A1',
        'name'=>'A1',
        'assembly'=>'A',
        'group'=>'1',
        'atom_site_occupancy'=>'0.4'
    },
    {
        'site_label'=>'A2',
        'name'=>'A2',
        'assembly'=>'A',
        'group'=>'2',
        'atom_site_occupancy'=>'0.3'
    },
    {
        'site_label'=>'A3',
        'name'=>'A3',
        'assembly'=>'A',
        'group'=>'3',
        'atom_site_occupancy'=>'0.2'
    },
    {
        'site_label'=>'A4',
        'name'=>'A4',
        'assembly'=>'A',
        'group'=>'4',
        'atom_site_occupancy'=>'0.1'
    },

    {
        'site_label'=>'B1',
        'name'=>'B1',
        'assembly'=>'B',
        'group'=>'1',
        'atom_site_occupancy'=>'0.33'
    },
    {
        'site_label'=>'B2',
        'name'=>'B2',
        'assembly'=>'B',
        'group'=>'2',
        'atom_site_occupancy'=>'0.33'
    },
    {
        'site_label'=>'B3',
        'name'=>'B3',
        'assembly'=>'B',
        'group'=>'3',
        'atom_site_occupancy'=>'0.33'
    },

    {
        'site_label'=>'C1',
        'name'=>'C1',
        'assembly'=>'C',
        'group'=>'1',
        'atom_site_occupancy'=>'0.6'
    },
    {
        'site_label'=>'C2',
        'name'=>'C2',
        'assembly'=>'C',
        'group'=>'2',
        'atom_site_occupancy'=>'0.2'
    },
    {
        'site_label'=>'C3',
        'name'=>'C3',
        'assembly'=>'C',
        'group'=>'3',
        'atom_site_occupancy'=>'0.1'
    },

    {
        'site_label'=>'D1',
        'name'=>'D1',
        'assembly'=>'D',
        'group'=>'1',
        'atom_site_occupancy'=>'0.6'
    },
    {
        'site_label'=>'D2',
        'name'=>'D2',
        'assembly'=>'D',
        '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
