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

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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