Re: [PyMOL] Principal Axes of Rotation

[Warren D. <wa...@de...>]

Sean,
 
orient selection
 
followed by a 90 degree rotation about the camera's ]X-axis should give you a couple of views with the desired characteristics.
 
turn x, 90
 
Cheers,
Warren
 

________________________________

From: gilleain torrance [mailto:gil...@gm...]
Sent: Wed 6/3/2009 5:02 AM
To: pymol-users
Subject: Re: [PyMOL] Principal Axes of Rotation



Hi,

I might be wrong, but might it be that you need the axis through the
structure that minimises the distance of all the points to it. Or, to
put it another way, the least-square-plane through the structure, the
normal to that plane, and a thir axis perpendicular to both.

If this is the case, you are in luck, as I already made such a thing:

  http://pymolwiki.org/index.php/Bounding_Box

this script was designed to make a minimal bounding box (not just an
axis-aligned one). I think that it does this, although my geometry is
not good enough to know if I am right.

Anyway, you already mention joining opposite faces of the box - well
just use the axes calculated half-way through the first function.

Hope this helps.

gilleain

On Tue, Jun 2, 2009 at 11:41 PM, Sean Law <mag...@ho...> wrote:
> Hi,
>
> For the past couple of days I've been trying to find a way to rotate an
> object in order to show a front and side profile for publication.  However,
> rotating with respect to the x, y, or z axes does not produce the correct
> result (even after moving the center-of-mass of the structure to the
> origin).  What I need is a way to determine the principal axes of rotation
> for a given selection so that rotation about any one of these axes does not
> produce a "wobble" effect.  I've even tried drawing a rectangular box around
> the object and then drawing an axes through the centroids of opposing faces
> but I still see wobbling.  I've basically exhausted all of my attempts at
> this problem.
>
> Any help or suggestions would be greatly appreciated.
>
> Sean
>
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