[phenixbb] real space correlation

[Pavel Afonine]

Hi Bradley,

it's a bug due to insufficient amount of tests exercising this tool. I'm 
working on the fix.
The second bug here is that when you run

phenix.fetch_pdb --mtz 1eao

it outputs

Model saved to /net/chevy/raid1/afonine/work/tmp/1eao.pdb
Sequence saved to /net/chevy/raid1/afonine/work/tmp/1eao.fa
Structure factors saved to /net/chevy/raid1/afonine/work/tmp/1eao-sf.cif

while the actual output is

1eao.fa
1eao.mtz
1eao.pdb

Meanwhile type

phenix.model_vs_data 1eao.{pdb,mtz} comprehensive=true

which will give you CC(2mFo-DFc, Fc) per atom or per residue (depending 
on resolution).

Pavel


On 8/20/12 11:42 AM, Bradley Hintze wrote:
> Hey Phenix team,
>
> I am trying to get real space correlation measurements for 1eao and 
> ran into a problem.
>
> $ phenix.fetch_pdb --mtz 1eao
> $ phenix.real_space_correlation 1eao.pdb 1eao.mtz
>
> Multiple equally suitable arrays of observed xray data found.
>
> Possible choices:
>   1eao.mtz:FOBS,SIGFOBS
>   1eao.mtz:F(+),SIGF(+),F(-),SIGF(-)
>
> Please use .labels
> to specify an unambiguous substring of the target label.
>
>
> Looking in the options for phenix.real_space_correlation it is unclear 
> how to specify the labels for the reflection file. Any assistance on 
> this would greatly be appreciated.
>
> Thanks,
> Bradley
>
> -- 
> Bradley J. Hintze
> Duke University
> PhD Candidate
> Department of Biochemistry
>
> Please help me raise money for my ride to assist children 
> with disabilities!
> <http://www.ridewithoutlimits.org/site/TR?px=1166331&pg=personal&fr_id=1260&s_src=BF_emailbadge>
>
>
>
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20120821/b20a89d0/attachment.htm>