[cctbxbb] coordinates -> space group + matrices
Kris Andersen
Kris.Andersen at nau.edu
Mon Sep 17 22:01:41 PDT 2007
This is probably a simple (maybe stupid) question, but that never
stopped me before:
I want to give cctbx a set of primitive vectors and coordinates
(cartesian or fractional), and have it return (1) the space group and
(2) all the symmetry matrices.
For example, given
R = [4 0 0 % primitive vectors
0 4 0
0 0 4]
x = [0.00 0.0 0.00 % fractional coordinates
0.51 0.51 0.51
0.50 0.50 0.00
0.00 0.50 0.50
0.50 0.00 0.50]
I want cctbx to tell me this is space group #160 R3m, that there are
6 symmetry operations, and give me the corresponding matrices.
This sounds easy, given everything cctbx can do, so it must be
possible. Is there a simple example anywhere?
Thanks.
--
Kristopher E. Andersen http://www.physics.nau.edu/~andersen/
Northern Arizona University kris.andersen at nau.edu
Department of Physics and Astronomy (928) 523-7202
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