Hi Jan, can this method work for you: sites_mod_positive ? I don't remember what exactly it does but I think it either what you need or at least very close. Pavel On 2/13/13 7:17 AM, Jan Marten Simons wrote:

Hi,

When I try to convert a list of direct space coordinates into fractional coordinates like this:

from cctbx import xray from cctbx import crystal from cctbx.array_family import flex

structure = xray.structure( special_position_settings=crystal.special_position_settings( crystal_symmetry=crystal.symmetry( unit_cell=(3.14098, 4.08327, 5.33966, 83, 109, 129), space_group_symbol="P1")))

sites = flex.vec3_double( ((0.0, 0.1, 0.2), (1.3, 3.0, 2.3), (5.3, 0.1, 7.3)) ) sites_frac = structure.unit_cell().fractionalize(sites) print(list(sites_frac))

Now this returns a list of coordinates where x,y,z may be outside ot the interval [0,1[. ... quite unexpected.

It would be very nice to have at least an option like "restrict_to_asu" in unit_cell.fractionalize which would enforce (x,y,z) to be inside the asymmetric unit and/or "restrict_to_cell" which would enforce (x,y,z) to be inside the unit cell.

Could any of you more into the inner workings of the cctbx add this functionality, please?

Thanks in advance,

Jan _______________________________________________ cctbxbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/cctbxbb