[phenixbb] specifying column labels for input MTZ file

Pavel Afonine PAfonine at lbl.gov
Wed Sep 9 11:24:46 PDT 2009


Hi Tirumala,

I agree, you are not the first who confused by this and an example right 
in the message would help.

First, your MTZ file contains the following data:  (FP,SIGFP) and 
(Fav,SIGFav) and it is your choice to select the one that you want to 
use in refinement.

Second, once decided on the data - for example it is FP, then just add 
to your command line this:

refinement.input.xray_data.labels=FP

or, which is the same

xray_data.labels="FP,SIGFP"

Pavel.



On 9/9/09 11:10 AM, Tirumala Kumar Chowdary wrote:
> Hi,
>
> I am trying to run phenix.refine with a sharp output MTZ file (column 
> labels  H K L NUMORB FB PHIB FOM HX HY FH PHIH FP SIGFP HLA HLB HLC HLD 
> HL0 Fcent PHIcent FOMcent Fmap PHImap FHref PHIHref Fav SIGFav).
>
> Phenix.refine stopped at
>
> 'Multiple equally suitable arrays of observed xray data found.
>
> Possible choices:
>   sharp_sad_se_eden.mtz:FP,SIGFP
>   sharp_sad_se_eden.mtz:Fav,SIGFav
>
> Please use refinement.input.xray_data.labels'
>
> Can someone tell me on how to use this 
> 'refinement.input.xray_data.labels' and how to specify which column 
> labels to use. There is nothing written in the documentation about it.
>
> Thanks
> Tirumal
>
>
>
>
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>   



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