[cctbxbb] Best way to compare two structures using cctbx?

Richard Gildea rgildea at gmail.com
Tue Mar 12 11:00:23 PDT 2013


There are a couple of pages on euclidean model matching in one of Ralf's
IUCr Computing Commission Newsletter articles:

http://www.iucr.org/__data/assets/pdf_file/0004/6367/iucrcompcomm_sep2005.pdf

Cheers,

Richard


On 12 March 2013 10:48, Luc Bourhis <luc_j_bourhis at mac.com> wrote:

>
> On 12 Mar 2013, at 16:56, Jan Marten Simons wrote:
>
> > Right now I wonder where one would put a cut-off on rms with respect to
> > a) the structures disagree substantially
> > b) the structures have the same scatterers but at completely different
> > positions relative to each other or the symmetry elements
> > c) the structures are quite similar (e.g. you only have to move a single
> > scatterer a little)
> > d) the structures are identical within the tolerance limit (apart from
> origin
> > shifts).
> >
> > Is there a paper I could read for reference and can you give some rule of
> > thumb rms intervals for the cases mentioned above?
>
> I don't know of any paper I am afraid. I think that you need to look at
> the distribution of the distances between the members of each matched pair.
> Then (c) would be characterised by one of those distance being much bigger
> than all the others whereas (d) would have a flat distribution near zero. I
> am not sure I understand what you mean by (b) and (a) on the other hand.
>
> Best wishes,
>
> Luc
>
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