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

[Ralf Grosse-Kunstleve]

We can expand reciprocal-space arrays, too, with the
cctbx.miller.array.expand_to_p1()
method. You can use it from the command line via

phenix.reflection_file_converter --expand-to-p1 ...

See also:
http://www.phenix-online.org/documentation/reflection_file_tools.htm

Ralf


On Mon, Jul 11, 2011 at 10:56 AM, <zhangh1 at umbc.edu> wrote:

> Sorry I haven't got a chance to check my email recently.
>
> Yes, I meant expansion to P1. The thing is cctbx relies on the atomic
> model I think, but I only have model Fc available.
>
> Hailiang
>
> > 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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