As Graeme points out this is the easy way to do this
Pointless will (now) correctly handle anomalous and phase columns in a reindexing
Phil
On 29 May 2012, at 09:57, Graeme Winter wrote:
> 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
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