[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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