[cctbxbb] structure factor interpolation

Jon Wright wright at esrf.fr
Fri Oct 31 12:18:04 PST 2008


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 <celine.besnard at epfl.ch>
> To: cctbxbb at phenix-online.org
> 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
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