Okay, great! I will try this tomorrow, and hopefully it will work. I had not realized that Pointless would "de-merge" data (from the documentation, I gather each dataset has its own batch number after Pointless?)
Thanks a lot, Jacob -----Original Message----- From: CCP4 bulletin board [mailto:[email protected]] On Behalf Of Phil Evans Sent: Wednesday, April 20, 2016 5:28 PM To: [email protected] Subject: Re: [ccp4bb] Merging Already-Scaled MTZs You can’t do it in either of the CCP4 GUIs, but it can be done in a script, running Pointless 3 times You should be able to do it more directly, but there is a bug or feature in Pointless that doesn’t work quite properly with merged input: I’ll have to fix it something like # convert 1st file to unmerged pointless <<EOF hklin file1.mtz hklout unm1.mtz EOF # convert 2nd file to unmerged pointless <<EOF hklin file2.mtz hklout unm2.mtz EOF # combine files, but reset cell because of program bug pointless <<EOF hklin unm1.mtz hklin unm2.mtz hklout unmerged12.mtz cell 34.15 54.81 68.00 90.00 90.00 90.00 # with your proper cell EOF # scale the two bits of data together aimless <<EOF hklin unmerged12.mtz scales constant hklout merged.mtz EOF pointless << eof > On 20 Apr 2016, at 17:58, Eleanor Dodson <[email protected]> wrote: > > Well - you can read merged data into pointless in gui2 - not sure what will > happen if you give two data sets. > > There is old software that allows you to assign a batch number to each data > set - see GUI1 - can't remember details but it calls COMBAT. > > More tomorrow > Eleanor > > On 20 April 2016 at 17:09, Keller, Jacob <[email protected]> wrote: > Dear Crystallographers, > > > > I guess it is bad practice to merge/scale already-merged/scaled mtz’s, but I > have a special reason for wanting to do so. Does anyone know how this can be > done in CCP4? > > > > The reason is, if you’re interested, that I want to detwin several different > datasets to varying degrees, then merge them. > > > > JPK > >
