[phenixbb] auto-open MTZ scheme

[Nathaniel Echols]

On Jan 23, 2010, at 2:55 PM, Paul Emsley wrote:
> Dear Phenixers,
> 
> Prompted by Randy Read, Kevin and I have agreed that Coot should be able to auto-open MTZ files with columns labelled
> 
> groupname.F_phi.F and groupname.F_phi.phi
> 
> and
> 
> groupname.DF_phi.DF, groupname.DF_phi.phi for difference maps
> 
> for any value of groupname, of course.

I'm not sure I understand - what do the fields represent?

From the user perspective, I think it's only absolutely necessary for phenix.refine map coefficients (2FOFCWT,PH2FOFCWT and FOFCWT,PHFOFCWT.) to be automatically recognized.  I just tried this with a new MTZ file and it already works in 0.6.  Phaser MR maps (FWT,PHFWT and DELFWT,PHDELWT) definitely work too, but SAD phased maps from AutoSol do not.

Probably RESOLVE maps (FP, PHIM, FOMM) would be the next most useful, since those are used by many programs.  (RESOLVE uses these for difference maps too, unfortunately, but it is at least predictable when this happens.)

From *my* perspective, it doesn't really matter what the column labels are, only the other metadata in the MTZ file.  If this could be made consistent across all of our programs, more auto-open functionality in Coot would be nice but not essential for the Phenix GUI.

--------------------
Nathaniel Echols
Lawrence Berkeley Lab
510-486-5136
NEchols at lbl.gov