On 13 Februar 2013 20:15:32 Richard Gildea wrote:
Hi Jan,
This message from the cctbxbb archive demonstrates how you can map sites to the asymmetric unit cell in Python. I think you should probably be able to write the equivalent code in C++ if you need the speed, but I would have to look into it more closely to be sure: http://phenix-online.org/pipermail/cctbxbb/2010-February/000142.html
I think it would be nice to get the same result in a more straight forward way, but for now restricting the sites via this method should work for me.
Regarding the sites_frac between 0 and 1, there is a standalone C++ function mod_positive() and a related function mod_short() in cctbx/coordinates.h which act just on a site coordinate rather than on a scatterer. If you have need to access this in Python you would need to write a wrapper function that will act on a flex.vec3_double() from Python and loop over this in C++. If this is what you want we can point you in the write direction for how to accomplish this.
That would be quite helpful. Also, I think I must be blind, but so far I have not found a method that returns the basis *vectors* of a unit cell via python. Do you know any? Thanks in advance, Jan