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 <[email protected]> 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
