On Mon, 2011-07-11 at 13:56 -0400, [email protected] 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. Cheers, Ed -- "I'd jump in myself, if I weren't so good at whistling." Julian, King of Lemurs