[phenixbb] conversion from h3 to r3 with phenix apps

Peter Zwart PHZwart at lbl.gov
Fri Aug 10 14:35:38 PDT 2007


Hi Todd,

Are you sure this is not cubic? You could run xtriage and find out 
relatively easely.

I suggest you give phenix.xmanip a try for reindexing or try to use the 
following one-liner:

iotbx.reflection_file_converter data.sca 
--change-of-basis=to_niggli_cell --sca=niggli.sca

Cheers

Peter



Green, Todd wrote:
>
> Hello all,
>
> I have what i believe to be a rhombohedral crystal that has an 
> insanely large cell with the hexagonal setting:
>
> 533.026   533.026   652.887    90.000    90.000   120.000
>
> and a modestly large cell comparatively with the rhombohedral setting:
>
> 377 377 377 90 90 90
>
> I should be able to easily reindex to the smaller cell in scalepack 
> but for some reason i'm not getting it to work correctly. Rather than 
> struggle further on a friday afternoon, i figured that i'd give a 
> phenix app a try. i assume xtriage can do this, can someone point me 
> in the correct direction?
>
> thanks in advance-
> Todd
>
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>
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