[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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