Re: [cctbxbb] cctbxbb Digest, Vol 92, Issue 17

Message: 3 Date: Mon, 21 Nov 2016 13:38:21 +0000 From: Gabor Bunkoczi To: cctbx mailing list Subject: Re: [cctbxbb] convert an arbitrary point to one inside the asymmetric unit Message-ID: Content-Type: text/plain; charset="utf-8"

On second thought, the simplest solution is to use the direct_space_asu object. This is available for all space groups:

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from cctbx import sgtbx sgi = sgtbx.space_group_info( "P2" ) asu = sgi.direct_space_asu() asu.is_inside( ( 0, 0, 0 ) ) True asu.is_inside( (0, 0, 0.51 ) ) False

BW, Gabor

Thanks for your quick reply, Gabor. Unfortunately, it does not solve my question. For the example you give above, the second point is not inside the asu, and my question is how i can the corresponding point inside the asu, For a simple space group as P2 the answer is easily figured out by hand. For a space group such as I m -3 m, it becomes complicated. I would like to have a (computationally efficient) method for finding the point inside the asu given an arbitrary point which works for every space group. Any “third” thoughts? kindest regards, bert