[cctbxbb] unexpected behaviour of unit_cell.fractionalize
Jan Marten Simons
marten at xtal.rwth-aachen.de
Wed Feb 13 10:20:28 PST 2013
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
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