[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.


Paul.





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