Hi Ralf, Celine, Perhaps I have misunderstoond the question.... Isn't it equivalent for the unit cell to be expanded in real space so that the lattice points are compressed in reciprocal space? Just expand the structure to P1 and keep the atoms fixed in real space orthogonal angstrom co-ordinates. Like this it seems you can get the reciprocal space points whereever you want? All the best, Jon Ralf W. Grosse-Kunstleve wrote:

Hi Celine, the short answer is "no, sorry". But I'm asking around if we could move code from elsewhere. We do have "eight_point_interpolation" code in cctbx/maptbx, incl. Python bindings, in case that could be useful. Ralf

----- Original Message ---- From: celine Besnard To: [email protected] Sent: Friday, October 31, 2008 2:57:44 AM Subject: [cctbxbb] structure factor interpolation

Hi,

I am looking for a function that would allow me to interpolate the structure factors values in between the reciprocal lattice points (h,k,l not integer) so that I can get the reciprocal map not of the whole crystal but of "only one" unit-cell. Is there a simple way to do that in the cctbx ?

Thanks

Celine _______________________________________________ cctbxbb mailing list [email protected] http://www.phenix-online.org/mailman/listinfo/cctbxbb