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

Ed Pozharski epozh001 at umaryland.edu
Mon Jul 11 11:34:25 PDT 2011

On Mon, 2011-07-11 at 13:56 -0400, zhangh1 at umbc.edu wrote:
> but I only have model Fc available

You don't need a model to expand to P1.  All you need is the symmetry
operators.  If you want to comb through cctbx code or other (e.g. I
gleaned a lot of this stuff from clipper libs), the expansion is
routinely done upon map calculation.

I do have some code that may help you, albeit it may need to be modified
a bit depending on your specifics (warning: it's all python).  I've done
some of this looking to calculate the electron density curvature, and
the first step is to expand to P1 before you can do fourier transforms
and such.



"I'd jump in myself, if I weren't so good at whistling."
                               Julian, King of Lemurs

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