[cctbxbb] Rotate & translate a structure

[Nathaniel Echols]

On Tue, Mar 26, 2013 at 10:42 AM, Pavel Afonine <pafonine at lbl.gov> wrote:
> a hint: look how rotate/translate is implemented in :
> ...
> This is just an example of a possible way of doing it. I guess there are
> many more.

A more general method (not dependent on xray.structure):

from scitbx import matrix
rt = matrix.rt(([0.88302225,   0.11697778,   0.45451948, 0.11697778,
0.88302225,  -0.45451948,  -0.45451948,   0.45451948, 0.76604444],
[5,10,20]))
sites = atoms.extract_xyz()
atoms.set_xyz(rt.r.elems * sites + rt.t.elems)

Internally these are simply tuples - so if you multiply a
flex.vec3_double array with a 9-element tuple, it is assumed to be a
3x3 rotation matrix, and adding a 3-element tuple to the array is
assumed to be a translation.  But since these operations are
frequently coupled we usually package the two matrices together.

-Nat