Hello Qixu Cai,
What you want is a reindexing operator which permutes the axes rather
than one which changes the sign of an axis. The easiest way to do this
is with pointless:
pointless hklin input.mtz hklref reference.mtz hklout output.mtz
and let pointless figure out the right operation to use. You may find
the following helpful:
http://www.ccp4.ac.uk/html/reindexing.html
Best wishes,
Graeme
On 29 May 2012 09:48, Qixu Cai <[log in to unmask]> wrote:
> 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
|