[cctbxbb] cctbxbb Digest, Vol 92, Issue 17

[Gabor Bunkoczi]

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 <
Engelbert.Tijskens at uantwerpen.be> wrote:

> > Message: 2
> > Date: Mon, 21 Nov 2016 13:22:20 +0000
> > From: Gabor Bunkoczi <gabor.bunkoczi at googlemail.com>
> > To: cctbx mailing list <cctbxbb at phenix-online.org>
> > Subject: Re: [cctbxbb] convert an arbitrary point to one inside the
> >       asymmetric unit
> > Message-ID:
> >       <CABYxhoWJgnRWL0Tun6M9MzcQAWNfy77YMNRSqEw+L4_b5yFkvA at mail.
> gmail.com>
> > 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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