# CCL: Coordinate system rotation

*From*: Michel Petitjean <petitjean.chiral{}gmail.com>
*Subject*: CCL: Coordinate system rotation
*Date*: Thu, 19 Jun 2014 18:37:12 +0200

Sent to CCL by: Michel Petitjean [petitjean.chiral ~ gmail.com]
Dear Radek,
You would like to have the new Z axis along vector AB.
Compute the angle t=(Z->AB)
Compute the vector product V=Z*AB.
Once you have the axis V and the angle t,
use the Rodrigues' rotation formula to rotate any vector you like in your data.
Of course that is not automatic, you need to write some lines of code,
but it should work.
Best regards,
Michel Petitjean
MTi, INSERM UMR-S 973, University Paris 7,
35 rue Helene Brion, 75205 Paris Cedex 13, France.
Phone: +331 5727 8434; Fax: +331 5727 8372
E-mail: petitjean.chiral%x%gmail.com (preferred),
michel.petitjean%x%univ-paris-diderot.fr
http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html
2014-06-19 17:33 GMT+02:00 Radoslaw Kaminski rkaminski.rk,+,gmail.com
<owner-chemistry%x%ccl.net>:
>
> Sent to CCL by: "Radoslaw Kaminski" [rkaminski.rk]=[gmail.com]
> Dear All,
>
> A trivial question. I have a XYZ file with a molecule in some coordinate
> system. I would like to have a Z axis be in a certain direction along A...B
> atoms. Is there any program that can easily change my coordinate system by
> choosing some 3 atoms? I can of course do all transformations by hand (for
> example in Excel) but its tedious. I know that ADF is capable of
transforming
> the coordinates to some specified coordination system (Prof. Baerends' CCL
post
>> from several years ago), but is there any other program that can just
make such
> transformations quickly?
>
> Thanks in advance,
>
> Radek