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 <caiq...@gmail.com> 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
