[phenixbb] calculate Fc for the whole unit cell from a Fc of a single symmetric unit.

Ed Pozharski epozh001 at umaryland.edu
Sun Jul 10 09:18:36 PDT 2011


I suspect what Hailang means is expansion into P1.

I am sure this can be accomplished through some either existing or
easily coded cctbx tool.  However, when I looked into a different task
recently that included P1 expansion as a step, I learned that SFTOOLs
can do this, albeit there was a bug there which caused trouble in
certain space groups (may be fixed by now so check if there is an
update).

Hailang - if P1 expansion is what you need, I could share my own code as
well, let me know if that is something you want to try.

Cheers,

Ed.

On Fri, 2011-07-08 at 14:44 -0700, Ralf Grosse-Kunstleve wrote:
> Did you get responses already?
> If not, could you explain your situation some more?
> We have algorithms that do the symmetry summation in reciprocal space.
> The input is a list of Fc in P1, based on the unit cell of the
> crystal. Is that what you have?
> Ralf
> 
> On Wed, Jul 6, 2011 at 1:38 PM, <zhangh1 at umbc.edu> wrote:
>         Hi,
>         
>         I am wondering if I only have structure factors calculated
>         from a single
>         symmetric unit, is there any phenix utility which can
>         calculate the
>         structure factor for the whole unit cell given the symmetric
>         operation or
>         space group and crystal parameters? Note I don't have an
>         atomic model and
>         only have Fc.
>         
>         Thanks!
>         
>         Hailiang
>         
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