File Coverage

blib/lib/HackaMol/X/NERF.pm

Criterion	Covered	Total	%
statement	12	36	33.3
branch	0	4	0.0
condition			n/a
subroutine	4	8	50.0
pod	4	4	100.0
total	20	52	38.4

package HackaMol::X::NERF;
 # ABSTRACT: Natural extension reference frame implementation for molecular building
$HackaMol::X::NERF::VERSION = '0.003';
use 5.008;
use Moo;
use Math::Vector::Real;
use Math::Trig;

my $orig = V(0,0,0);

sub init {
  # adding the first vector
  my $self = shift;
  if (@_ == 3){
    return V(@_);
  }
  else {
    return $orig;
  }
}


sub extend_a {
  #allow the use of optvec to give control over the addition
  my ($self, $a, $R, $optvec) = @_;
  $optvec = V(1,0,0) unless defined($optvec);
  return ($a + $R*$optvec->versor);
}

sub extend_ab {
  my ($self,$a,$b,$R,$ang) = @_;
  $ang  = deg2rad(180-$ang);
  my ($ba, $j, $k) = ($b-$a)->rotation_base_3d;
  my $c = $b+$ba*$R;
  $c = $j->rotate_3d($ang, $c-$b) + $b;
  return ($c);
}

sub extend_abc {
  my ($self,$a,$b,$c,$R,$ang,$tors) = @_;
  $ang  = deg2rad(180-$ang);
  $tors = deg2rad($tors);
  my $cang = cos($ang);
  my $sang = sin($ang);
  my $ctor = cos($tors);
  my $stor = sin($tors);

  my $bc = ($c-$b)->versor;
  my $n = (($b-$a) x $bc)->versor;

  my $D = $R*($bc*$cang + ($n x $bc)*$sang*$ctor + $n*$sang*$stor) + $c;
  return $D;
}


1;

__END__