fraizerangus has asked for the
wisdom of the Perl Monks concerning the following question:
Hello Monks
I've written a program which rotates atoms (with a set rotation and translation) around an axis for a Bioinformatics program I'm working on, it works going in one direction, does anyone know of a simple tweak I could do make it rotate in the opposite (anticlockwise direction) please, which wouldn't involve me rewriting the whole program again?
sub rotator {
use Math::Vector::Real;
(*xcord, *ycord, *zcord, *BMatoms, $AxisLineUnitvector, $XlineAxis, $Y
+lineAxis, $ZlineAxis) = @_;
$angrad = 9.4;
$transl = 0.4;
use Math::Trig;
#converting deg to rad
$angrad = deg2rad($angrad);
#coefficient processing
$coefl1 = 1cos($angrad);
$coefl2 = sin($angrad);
#Breakdown axis line vector into constituent X,Y & Z coordinates
($LUVx, $LUVy, $LUVz) = &VectorBreakdown($AxisLineUnitvector);
#for loop to process all atoms
for (my $i = 0; $i < @BMatoms; $i++) {
#distances of coordinates to axis line
$Xco[$i] = $xcord[$i]  $XlineAxis;
$Yco[$i] = $ycord[$i]  $YlineAxis;
$Zco[$i] = $zcord[$i]  $ZlineAxis;
#convert diatance coordinates into a vector
$Vector[$i] = V($Xco[$i], $Yco[$i], $Zco[$i]);
#dot product
$scal[$i] = $LineUnitvector * $Vector[$i];
#scalar product
$f[$i] = ($scal[$i] * $AxisLineUnitvector)  $Vector[$i];
#dot product
$f[$i] = $coefl1 * $f[$i];
#cross product
$s[$i] = $AxisLineUnitvector x $Vector[$i];
#dot product
$s[$i] = $coefl2 * $s[$i];
#vector broken down into constituent parts
($fx[$i], $fy[$i], $fz[$i]) = &VectorBreakdown($f[$i]);
($sx[$i], $sy[$i], $sz[$i]) = &VectorBreakdown($s[$i]);
#new coordinates
$xo[$i] = $xcord[$i] + $fx[$i] + $sx[$i] + ($transl * $LUVx);
$yo[$i] = $ycord[$i] + $fy[$i] + $sy[$i] + ($transl * $LUVy);
$zo[$i] = $zcord[$i] + $fz[$i] + $sz[$i] + ($transl * $LUVz);
#rounding up
$xo[$i] = sprintf("%.3f",$xo[$i]);
$yo[$i] = sprintf("%.3f",$yo[$i]);
$zo[$i] = sprintf("%.3f",$zo[$i]);
}
return(\@xo, \@yo, \@zo);
Many Thanks in advance!
<\p>
Re: Rotation around an axis clockwise and anticlockwise algorithm question? by dave_the_m (Parson) on Jun 12, 2012 at 16:34 UTC 
What's the matter with just specifying a negative angle of rotation?
Dave.  [reply] 

Can that be done in the conversion to radians? I thought it couldn't?
I just tried changing it and the program crashed?
 [reply] 

Well, if your example hardcodes the rotation angle (9.4) as it appears, can't you use (360  angle_in_degrees) for anticlockwise?fnord
 [reply] 
Re: Rotation around an axis clockwise and anticlockwise algorithm question? by BrowserUk (Pope) on Jun 12, 2012 at 19:52 UTC 
One suggestion. It appears as though you may be rotating your points multiple times; and doing so by modifying the original coordinates by each rotation. The problem with this is that as the rotations accumulate, the rounding errors inevitably introduced by each successive rotation also accumulate, but those rounding errors will be different and accumulate differently for each point on the structure being rotated. The net affect is that after many small rotations, the registration between the points making up the structure will wander.
A concrete example might clarify here. Let's say you start with a nice unit vector cube distributed equidistant around the origin:
my $cube = [
[0.5, 0.5, 0.5],[ 0.5, 0.5, 0.5],[ 0.5,0.5, 0.5],[0.5,0.5, 0.5
+], # front face
[0.5, 0.5,0.5],[ 0.5, 0.5,0.5],[ 0.5,0.5,0.5],[0.5,0.5,0.5
+], # back face
];
After rotating 360° around each axis in 1° steps  1080 floating point calculations, you will likely end up with values that look more like: [
[0.50000000000000011, 0.49999999999999989, 0.49999999999999971],
[ 0.50000000000000011, 0.500000000023, 0.499999999987873],
[ 0.50000000000000011,0.49999999999445, 0.5000000000123],
[0.49999999999999576,0.49999999999999989, 0.500000000000876], #
+front face
[0.500000000000001, 0.49999999999999989,0.49999999999999987],
[ 0.50000000000000011, 0.500000000000000345,0.500000000000000234]
+,
[ 0.49999999999999921,0.500000000000000001,0.500000000000000022]
+,
[0.50000000000000011,0.4999999999999999002,0.50000000000000001]
+, # back face
];
As you can see, the 'cube' has become irrevocably distorted. And that was starting with relatively large (compared to your atomic scale measurements) and floating point friendly (0.5 stored exactly as a FP number) values. With smaller values and values that cannot be exactly represented, the distortions are going to be even more noticeable.
An oftused alternative is to retain the original coordinates and accumulate the rotations  usually in the form of a transform matrix  and only apply the rotations when fixing a position for output (eg. when displaying).
In this way, the you only have the distortions from a single calculations rounding errors at any given position, rather than the accumulated distortions of many calculations.
With the rise and rise of 'Social' network sites: 'Computers are making people easier to use everyday'
Examine what is said, not who speaks  Silence betokens consent  Love the truth but pardon error.
"Science is about questioning the status quo. Questioning authority".
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Re: Rotation around an axis clockwise and anticlockwise algorithm question? by johngg (Abbot) on Jun 12, 2012 at 22:23 UTC 
Not related to your problem (at least, I don't think so) but did you really mean to use the string multiplier (x) in this line of code?
$s[$i] = $AxisLineUnitvector x $Vector[$i];
It just seems a little out of place when all the other multipliers are the arithmetic (*) sort.
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Math::Vector::Real overloads the x operator to perform the cross product of the two vectors. It is customary in maths to use x for that operation.
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Re: Rotation around an axis clockwise and anticlockwise algorithm question? by zentara (Archbishop) on Jun 13, 2012 at 13:25 UTC 
Amplifying on what others said about using matrix operations, I was wondering if you want to give your program a visualization GUI? If so, I would like to mention Tk::Zinc and Gtk2's Goo::Canvas. The Zinc canvas does matrix rotations, and is very good at maintaining accuracy of its matrix with tset and tget. I'm disappointed that its parent website has seem to have disappeared, as Zinc was great. The Goo canvas is still alive and well and being developed. In both their rotation algorithms, you can specify negative angles. As a matter of fact, a good vector equation should accept negative angles and deal with them properly within its coordinate system. Here is a simple Goo canvas positive and negative angle rotation example.
#!/usr/bin/perl w
use strict;
use warnings;
use Goo::Canvas;
use Gtk2 'init';
use Glib qw(TRUE FALSE);
my $window = Gtk2::Window>new('toplevel');
$window>signal_connect('delete_event' => sub { Gtk2>main_quit; });
$window>set_size_request(640, 600);
my $swin = Gtk2::ScrolledWindow>new;
$swin>set_shadow_type('in');
$window>add($swin);
my $canvas = Goo::Canvas>new();
$canvas>set_size_request(800, 650);
$canvas>set_bounds(0, 0, 1000, 1000);
$swin>add($canvas);
my $root = $canvas>get_root_item();
# first offset set
my $pts_ref = [50,50,180,120,90,100,50,50];
my $line = Goo::Canvas::Polyline>new(
$root, TRUE,
$pts_ref,
'strokecolor' => 'black',
'linewidth' => 3,
'fillcolorrgba' => 0x3cb37180,
);
my ($midx, $midy) = _get_CM( @$pts_ref );
my $ellipse = Goo::Canvas::Ellipse>new(
$root, $midx2, $midy2,$midx+2, $midy+2,
'strokecolor' => 'goldenrod',
'linewidth' => 8
);
my $ellipse1 = Goo::Canvas::Ellipse>new(
$root, 2, 2, +2, +2,
'strokecolor' => 'black',
'linewidth' => 4
);
$ellipse1>translate($midx,$midy);
# end first set
#if you have equilateral shapes it's
#possible to make at origin and translate
my $group = Goo::Canvas::Group>new($root);
my $pts_ref1 = [60,0, 60,0, 0, 40, 60, 0];
my $line1 = Goo::Canvas::Polyline>new(
$group, TRUE,
$pts_ref1,
'strokecolor' => 'black',
'linewidth' => 3,
'fillcolorrgba' => 0xffb37180,
);
my ($midx1, $midy1) = _get_CM( @$pts_ref1 );
print "$midx1, $midy1\n";
my $ellipse2 = Goo::Canvas::Ellipse>new(
$group, 2, 2, +2, +2,
'strokecolor' => 'black',
'linewidth' => 4
);
$ellipse2>translate(0,$midy1 + 4);
my $ellipse3 = Goo::Canvas::Ellipse>new(
$group,
,60,60,60,60,
'strokecolor' => 'green',
'linewidth' => 4
);
$ellipse3>translate(60,60);
#move whole group
$group>translate(400,400);
my $id = Glib::Timeout>add (10, sub {
$line>rotate (10, $midx, $midy);
$group>rotate (1, 0, 0 );
return 1;
});
$window>show_all();
Gtk2>main;
#################################################################
# This sub finds the center of mass of a polygon.
# I grabbed the algorithm somewhere from the web.
# I grabbed it from Ala Qumsieh's RotCanvas :)
sub _get_CM {
my ($x, $y, $area);
my $i = 0;
while ($i < $#_) {
my $x0 = $_[$i];
my $y0 = $_[$i+1];
my ($x1, $y1);
if ($i+2 > $#_) {
$x1 = $_[0];
$y1 = $_[1];
} else {
$x1 = $_[$i+2];
$y1 = $_[$i+3];
}
$i += 2;
my $a1 = 0.5*($x0 + $x1);
my $a2 = ($x0**2 + $x0*$x1 + $x1**2)/6;
my $a3 = ($x0*$y1 + $y0*$x1 + 2*($x1*$y1 + $x0*$y0))/6;
my $b0 = $y1  $y0;
$area += $a1 * $b0;
$x += $a2 * $b0;
$y += $a3 * $b0;
}
return split ' ', sprintf "%.0f %0.f" => $x/$area, $y/$area;
}
####################################################################
__END__
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Re: Rotation around an axis clockwise and anticlockwise algorithm question? by salva (Abbot) on Jun 13, 2012 at 14:37 UTC 
@r = $axis>rotate_3d($rad, @vs); # anticlockwise
@s = $axis>rotate_3d($rad, @vs); # clockwise
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