Hi Jan,

This message from the cctbxbb archive demonstrates how you can map sites to the asymmetric unit cell in Python. I think you should probably be able to write the equivalent code in C++ if you need the speed, but I would have to look into it more closely to be sure:

http://phenix-online.org/pipermail/cctbxbb/2010-February/000142.html

Regarding the sites_frac between 0 and 1, there is a standalone C++ function mod_positive() and a related function mod_short() in cctbx/coordinates.h which act just on a site coordinate rather than on a scatterer. If you have need to access this in Python you would need to write a wrapper function that will act on a flex.vec3_double() from Python and loop over this in C++. If this is what you want we can point you in the write direction for how to accomplish this.

Cheers,

Richard

On 13 February 2013 10:20, Jan Marten Simons <marten@xtal.rwth-aachen.de> wrote:

Am Mittwoch 13 Februar 2013 18:19:15 schrieb Pavel Afonine:

> Hi Jan,
>
> I see, yes, that's right.
>
> Just to make sure I correctly understand.. So having *only* sites_cart
> and unit_cell, you want to convert these sites_cart into fractional
> basis such that resulting sites_frac are all between 0 and 1, correct?

Yes you got that right.

It would be even better to have the option to restrict all sites_frac to be
inside the asymmetric unit of the (empty) cell as well, as all other sites can
be generated from symmetry operations later on, if one needs to have all of
those.

Cheers,

Jan
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