[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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