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

Message: 2 Date: Mon, 21 Nov 2016 13:22:20 +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"

Dear Engelbert,

you can use the asu_mappings objects to compute this (there may be something more suitable for regular grids). Here is a link to a tutorial written by Ralf Grosse-Kunstleve, where this is explained:

http://cci.lbl.gov/publications/download/iucrcompcomm_aug2004.pdf

BW, Gabor

I have looked into this, but if i understand it well, it does exactly the opposite of what i want: it extends the asymmetric unit to a spherical region and makes symmetric copies of some specified points in the (scatterers in the tutorial mentioned). i have points outside the asymmetric unit, and i want to find the corresponding points inside the asymmetric unit from which i can interpolate the electron density. kindest regards and still hoping … bert