I am sure it is the right way round, i.e. it takes random points and calculates the equivalent in the asymmetric unit, and also equivalents in the buffer region that surrounds the asymmetric unit (but this is not spherical, and you can set the buffer region to 0). Anyway, for now you could follow Pavel's suggestion, since it looks to me a simpler way to get the same information. BW, Gabor On Mon, Nov 21, 2016 at 7:51 PM, Tijskens Engelbert < [email protected]> wrote:

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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

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