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InternalCoords.pm  view on Meta::CPAN

$VERSION = '0.18';
# $Id: InternalCoords.pm,v 1.6 2004/09/24 20:48:23 itubert Exp $

use 5.006;
use strict;
use warnings;
use Math::VectorReal qw(:all);
use Carp;
use overload '""' => "stringify", fallback => 1;
use Scalar::Util 'weaken';
use Math::Trig 'deg2rad';


=head1 NAME

Chemistry::InternalCoords - Represent the position of an atom using internal
coordinates and convert it to Cartesian coordinates. 

=head1 SYNOPSIS
    

InternalCoords.pm  view on Meta::CPAN

    my $class = shift;
    my $atom = shift;

    my $self = bless {
        atom => $atom,
        len_ref => shift, len_val => shift,
        ang_ref => shift, ang_val => shift,
        dih_ref => shift, dih_val => shift,
    }, ref $class || $class;

    weaken($self->{atom}); # to avoid memory leaks

    for (@$self{qw(len_ref ang_ref dih_ref)}) {
        if ($_ and not ref) {
            $_ = $atom->parent->atoms($_); 
        }
    }

    $self;
}