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

[zhangh1 at umbc.edu]

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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