[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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