File Coverage

blib/lib/HackaMol/X/NERF.pm

Criterion	Covered	Total	%
statement	4	6	66.6
branch			n/a
condition			n/a
subroutine	2	2	100.0
pod			n/a
total	6	8	75.0

package HackaMol::X::NERF;
 # ABSTRACT: simple implementation of natural extension reference frame
use Moo;
use Math::Vector::Real;
use Math::Trig;

# extend system by 1 atom.
# ABC to ABCD
sub ext {
  my $self = shift;
  my $orig = V(0,0,0);
  $orig = V(@_) if @_ == 3;
  return $orig;
}

sub ext_a {
  my ($self,$a, $R,$optvec) = @_;
  $optvec = V(1,0,0) unless defined($optvec);
  return ($a + $R*$optvec);
}

sub ext_ab {
  my ($self,$a,$b,$R,$ang) = @_;
  $ang  = deg2rad(180-$ang);
  my ($ba, $j, $k) = ($b-$a)->rotation_base_3d;
  my $c = $b+$ba*$R;
  #print abs($c-$b) . "\n";
  $c = $j->rotate_3d($ang, $c-$b) + $b;
  #print abs($c-$b) . "\n";
  return ($c);
}

sub ext_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;