Hi Buz,
To my opinion, this is not the best place for your question. Pymol is
a molecular viewer...
But the question itself is basically trivial from the linear algebra
point of view.
If X is your source set of orthogonal vectors and Y is the target,
then you should have some sort of matrix R to satisfy
Y = RX
But, since it should only be a rotation, you'll first have to
transform X and Y to their orthonormal counterparts N and M:
M = RN
Then
MN^1=RNN^1
such that
R = MN^1
If both sets are of equal dimensions (and full rank), there's an exact
solution. Otherwise, there's a bit more trouble...
So, taking your favourite language with the proper linear algebra
package, it comes down to:
normalize X > N
normalize Y > M
invert N
multiply M with the inverse of N
By the way, you're probably dealing with 3x3 matrices here (molecules
in cartesian space), in which case the routines are simple enough to
write down yourself (I believe these were even in the array.py I
posted like two days ago).
Hope it helps,
Tsjerk
On Jan 25, 2008 10:55 PM, Buz Barstow <buzb@...> wrote:
> Dear All,
>
> I'm looking for an algorithm that will allow me to derive a
> transformation matrix that superimposes one set of orthogonal vectors
> onto another set of orthogonal vectors, that I can then use to
> transform another set of orthogonal vectors.
>
> Thanks! and all the best,
>
> Buz
>
>
> 
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (postdoc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31302539931
F: +31302537623
