[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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