Hi Ian, We do something similar for our difference map pipeline, however this is experimental phasing so we don't (at this stage) have any coordinates beyond the substructure. Including the shelxe chain tracing is on the cards, but this takes a little while and we're trying to pack a lot into a short time.
Many thanks, Graeme -----Original Message----- From: Ian Tickle [mailto:[email protected]] Sent: 24 May 2012 10:20 To: Winter, Graeme (DLSLtd,RAL,DIA) Cc: [email protected] Subject: Re: --auto column labels Hi Graeme The way I would do it would be to ignore the output MTZ and use the refined co-ordinates with the original HKLF file converted to MTZ in a run of Refmac with 0 cycles (and unrestrained to avoid having to worry about any ligand dictionaries). That way you get the correct coefficients with the correct labels (and you get the difference map as a bonus!). Cheers -- Ian On 24 May 2012 09:27, <[email protected]> wrote: > Hi Folks, > > > > I would like to load a phased mtz file from shelxe / convert2mtz > automatically in coot: > > > > (from mtzdmp) > > > > * Column Labels : > > > > H K L F FOM PHI SIGF FreeF_flag > > > > * Column Types : > > > > H H H F W P Q I > > > > * Associated datasets : > > > > 0 0 0 0 0 0 0 0 > > > > I see from the manual I need: > > > > --auto filename for auto-reading mtz files (mtz file has the default > labels FWT, PHWT) > > > > Is there an easy way to join these up? I just want to be able to > inspect the map. I use this already to automatically show results from > refmac, which works very nicely indeed. > > > > Many thanks, > > > > Graeme
