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

Thanks a lot!

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, 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, 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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