Hi,
as reindex tells you, if you change h k l to h k -l, you are changing
the hand of your system, which is not allowed.
In P321 group, you only have two possible indexations :
h k l and k h -l (note that h and k are switched).
You have a good explanation on indexation problem on the CCP4 web site :
http://www.ccp4.ac.uk/dist/ccp4i/help/modules/appendices/reindexing.html
hope this helps
laurent
Le 29/05/2012 10:48, Qixu Cai a écrit :
> Dear all,
>
> I have a dataset at P321 space group. And I want to reindex from (h,k,l)
> to (k,h,l) or (h,k,-l), because I want to merge this dataset to the
> native dataset.
> At first, I used the "reindex" program in CCP4i, and got an error:
> (either for (k,h,l) or (h,k,-l))
>
> ================================================
> Data line--- reindex HKL h, k, -l
> Data line--- end
>
> $TEXT:Warning: $$ comment $$
> WARNING: !!!! Reindexing matrix INVERTS hand !!!!
> $$
> REINDEX: !!!! You are NOT allowed to do this - Changing all signs in
> reindexing matrix
> Times: User: 0.0s System: 0.0s Elapsed: 0:00
> =================================================
>
> Could you please tell me the reason?
>
> At last, I converted the mtz file to CNS format, and write a script to
> exchange the h and k, and converted to mtz file.
> When I tried to use "cad" to merge this dataset to the native dataset,
> if I chose "Automatically check and enforce consistent indexing between
> different files",
> the index would be changed back to the original index. Why?
>
> Thank you very much for your attention.
>
> Best wishes,
>
> Qixu Cai
--
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Laurent Maveyraud laurent.maveyraud AT ipbs DOT fr
Université Paul Sabatier / CNRS / I.P.B.S. UMR 5089
PICT -- Plateforme Intégrée de Criblage de Toulouse
Département Biologie Structurale et Biophysique
BP 64182 - 205 rte de Narbonne - 31077 TOULOUSE FRANCE
Tél: +33 (0)561 175 435 Fax : +33 (0)561 175 994
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