[phenixbb] auto-open MTZ scheme

Paul Emsley paul.emsley at bioch.ox.ac.uk
Sun Jan 24 08:20:46 PST 2010

Nathaniel Echols wrote:
> 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?

Sorry for not being clear.  They are column labels, groupname should be 
something informative, indicating the provenance of the data.

Perhaps an example would clear things up:

2FOFCWT,PH2FOFCWT would be replace by phenix.refine.F_phi.F and phenix.refine.F_phi.F
or perhaps phaser_sol_2.F_phi.F and phaser_sol_2.F_phi.phi and FP, PHIM, FOMM would be perhaps RESOLVE_weighted_Fs.F_phi.F and RESOLVE_weighted_Fs.F_phi.phi.  There should be no need (for the user) to consider the weights column, we have seen too many otherwise competent people use double-weighted or unweighted maps (I'm sure you must have experienced that too).  These columns can be generated in addition to the current ones of course.

> 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.  

Yes, this scheme would be in addition to the already-known pairs.

> 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.

Sure thing, if you are in charge of the invoking process you know or 
have control of the column labels.  This "de-facto" standard might be 
useful for other viewers, so that when users that click on the mtz file 
on the desktop, and the prefered viewer is invoked and auto-opens all 
the maps the the generator wanted the user to look at.


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