File Coverage

blib/lib/Chemistry/Bond.pm

Criterion	Covered	Total	%
statement	50	69	72.4
branch	6	10	60.0
condition	0	2	0.0
subroutine	12	15	80.0
pod	6	10	60.0
total	74	106	69.8

package Chemistry::Bond;
$VERSION = '0.37';
# $Id: Bond.pm,v 1.36 2009/05/10 19:37:58 itubert Exp $

=head1 NAME

Chemistry::Bond - Chemical bonds as objects in molecules

=head1 SYNOPSIS

    use Chemistry::Bond;

    # assuming we have molecule $mol with atoms $a1 and $a2
    $bond = Chemistry::Bond->new(
        id => "b1",
        type => '=',
        atoms => [$a1, $a2]
        order => '2',
    );
    $mol->add_bond($bond);

    # simpler way of doing the same:
    $mol->new_bond(
        id => "b1",
        type => '=',
        atoms => [$a1, $a2]
        order => '2',
    );

=head1 DESCRIPTION

This module includes objects to describe chemical bonds.
A bond is defined as a list of atoms (typically two), with some
associated properties.

=head2 Bond Attributes

In addition to common attributes such as id, name, and type,
bonds have the order attribute. The bond order is a number, typically the
integer 1, 2, 3, or 4.

=cut

use 5.006;
use strict;
use Scalar::Util 'weaken';
use base qw(Chemistry::Obj);

my $N = 0;

=head1 METHODS

=over 4

=item Chemistry::Bond->new(name => value, ...)

Create a new Bond object with the specified attributes. Sensible defaults
are used when possible.

=cut

sub new {
    my $class = shift;
    my %args = @_;
    my $self = bless {
        id => $class->nextID(),
        type => '',
        atoms => [],
        order => 1,
    } , $class;

    $self->$_($args{$_}) for (keys %args);
    $self;
}

sub nextID {
    "b".++$N;
}

sub reset_id {
    $N = 0;
}


=item $bond->order()

Sets or gets the bond order.

=cut

Chemistry::Obj::accessor('order');

=item $bond->length

Returns the length of the bond, i.e., the distance between the two atom
objects in the bond. Returns zero if the bond does not have exactly two atoms.

=cut

sub length {
    my $self = shift;

    if (@{$self->{atoms}} == 2) {
        my $v = $self->{atoms}[1]{coords} - $self->{atoms}[0]{coords};
        return $v->length;
    } else {
        return 0;
    }
}

=item $bond->aromatic($bool)

Set or get whether the bond is considered to be aromatic.

=cut

sub aromatic {
    my $self = shift;
    if (@_) {
        ($self->{aromatic}) = @_;
        return $self;
    } else {
        return $self->{aromatic};
    }
}

=item $bond->print

Convert the bond to a string representation.

=cut

sub print {
    my $self = shift;
    my ($indent) = @_;
    $indent ||= 0;
    my $l = sprintf "%.4g", $self->length;
    my $atoms = join " ", map {$_->id} $self->atoms;
    my $ret =  <
$self->{id}:
    type: $self->{type}
    order: $self->{order}
    atoms: "$atoms"
    length: $l
EOF
    $ret .= "    attr:\n";
    $ret .= $self->print_attr($indent);
    $ret =~ s/^/"    "x$indent/gem;
    $ret;
}

=item $bond->atoms()

If called with no parameters, return a list of atoms in the bond.  If called
with a list (or a reference to an array) of atom objects, define the atoms in
the bond and call $atom->add_bond for each atom in the list. Note: changing the
atoms in a bond may have strange side effects; it is safer to treat bonds as
immutable except with respect to properties such as name and type.

=cut

sub atoms {
    my $self = shift;
    if (@_) {
        $self->{atoms} = ref $_[0] ? $_[0] : [@_];
        for my $a (@{$self->{atoms}}) {
            weaken($a);
            $a->add_bond($self);
        }
    } else {
        return (@{$self->{atoms}});
    }
}

sub _weaken {
    my $self = shift;
    for my $a (@{$self->{atoms}}) {
        weaken($a);
    }
    weaken($self->{parent});
}

# This method is private and should only be called from $mol->delete_bond
sub delete_atoms {
    my $self = shift;
    for my $a (@{$self->{atoms}}) { # delete bond from each atom
        $a->delete_bond($self);
    }
}

=item $bond->delete

Calls $mol->delete_bond($bond) on the bond's parent molecule. Note that a bond
should belong to only one molecule or strange things may happen.

=cut

sub delete {
    my ($self) = @_;
    $self->parent->_delete_bond($self);
    $self->{deleted} = 1;
}

sub parent {
    my $self = shift;
    if (@_) {
        ($self->{parent}) = @_;
        weaken($self->{parent});
        $self;
    } else {
        $self->{parent};
    }
}



1;

=back

=head1 VERSION

0.37

=head1 SEE ALSO

L, L, L

The PerlMol website L

=head1 AUTHOR

Ivan Tubert-Brohman [e-mail]

=head1 COPYRIGHT

Copyright (c) 2005 Ivan Tubert-Brohman. All rights reserved. This program is
free software; you can redistribute it and/or modify it under the same terms as
Perl itself.

=cut