[phenixbb] calculate map from ensemble refinement
Pavel Afonine
pafonine at lbl.gov
Tue Jul 23 12:15:37 PDT 2013
Hi Joel,
phenix.maps actually supposed to handle multi-model files provided that
the occupancies are meaningful (equal to 1/N, where N is the number of
models). But honestly I've never tried it with more than a few (5-10)
models..
Pavel
On 7/23/13 8:20 AM, Tom Burnley wrote:
> Hi Joel,
>
> Short answer is no you need to run the jobs again. However if they
> took an age to complete let me know as I have some scripts that can
> help reconstruct the maps. Also please could you email me (off list)
> the input parameter file you used. You are correct that the
> map_type=None likely caused the crash but I'd like to check that and
> make it so it intercepts this issue earlier in the code.
>
> Cheers,
>
> Tom
>
>
> On 23 July 2013 17:05, Bard, Joel <Joel.Bard at pfizer.com
> <mailto:Joel.Bard at pfizer.com>> wrote:
>
> Hi-
>
> I ran phenix.ensemble refinement which worked very nicely but
> crashed during map output. I think this was my fault for using a
> parameter file that had map_type = None (I didn't look and assumed
> the default was reasonable). I would like to calculate maps after
> the fact. Is there a way to run the map calculation on the output
> ensemble pdb file and reflection data? I tried phenix.maps which
> choked on the huge ensemble.
>
> Thanks,
>
> Joel
>
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