CCL: Coordinate system rotation

 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