1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38
|
use strict;
use warnings;
use Graph::Nauty qw(
are_isomorphic
automorphism_group_size
orbits
orbits_are_same
);
use Graph::Undirected;
use Test::More tests => 4;
$Graph::Nauty::warn_deprecated = '';
my %atoms = (
C => { name => 'C', type => 'C' },
O => { name => 'O', type => 'O' },
HA => { name => 'HA', type => 'H' },
HB => { name => 'HB', type => 'H' },
HC => { name => 'HC', type => 'H' },
HO => { name => 'HO', type => 'H' },
);
my $g = Graph::Undirected->new;
$g->add_edge( $atoms{C}, $atoms{O} );
$g->add_edge( $atoms{C}, $atoms{HA} );
$g->add_edge( $atoms{C}, $atoms{HB} );
$g->add_edge( $atoms{C}, $atoms{HC} );
$g->add_edge( $atoms{O}, $atoms{HO} );
is( automorphism_group_size( $g, sub { return $_[0]->{type} } ), 6 );
my $orbits = join '',
map { '[' . join( ',', map { $_->{name} } @$_ ) . ']' }
orbits( $g, sub { $_[0]->{type} }, sub { $_[0]->{name} } );
is( $orbits, '[C][HA,HB,HC][HO][O]' );
ok( are_isomorphic( $g, $g, sub { $_[0]->{type} } ) );
ok( orbits_are_same( $g, $g, sub { $_[0]->{type} } ) );
|