[phenixbb] real space correlation

[Pavel Afonine]

Hi,

the problem is fixed. You can get it now from svn or next nightly build 
will have it.

Also, I changed (hopefully improved and simplified the interface). To 
illustrate, here are a few examples:

- compute map CC and 2mFo-DFc and mFo-DFc density values:

   -- overall and per residue or per atom (programs makes the choice):
        phenix.real_space_correlation m.pdb d.mtz

   -- overall and per atom:
       phenix.real_space_correlation m.pdb d.mtz detail=atom

   -- overall and per residue:
        phenix.real_space_correlation m.pdb d.mtz detail=residue

   -- you can specify which data from input file to use:
        phenix.real_space_correlation m.pdb d.mtz data_labels=FOBS

   -- you can choose to use neutron scattering table:
       phenix.real_space_correlation m.pdb d.mtz scattering_table=neutron

   -- force program to show cc and map values for H atoms (decision is 
made automatically otherwise):
       phenix.real_space_correlation m.pdb d.mtz detail=atom 
use_hydrogens=true

   -- you can specify maps to use, for example:
       phenix.real_space_correlation m.pdb d.mtz map_1.type=Fc 
map_2.type="2mFo-DFc"
       phenix.real_space_correlation m.pdb d.mtz map_1.type="12Fo - 
9.75Fcalc" map_2.type="2mFo-DFc"

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