[phenixbb] Constrained groups for occupancy refinment

[Pavel Afonine]

Hi Jan,

I can only guess without seeing the error message. I think ending "or" 
in both selection strings are the troublemakers.

Does this work:

refinement {
   refine {
     occupancies {
       constrained_group {
         selection = chain A and resseq 62 and altloc A or \
                     chain B and resseq 62 and altloc A
         selection = chain A and resseq 62 and altloc B or \
                     chain B and resseq 62 and altloc B
       }
     }
   }
}

?

Pavel

On 3/7/16 10:02, Jan Abendroth wrote:
> Hi all,
> I have a case where a residue is in two alternative conformations for 
> chain A and chain B. This residue (Arg 62) happens to be close to its 
> NCS mate, such that only conformations A for both chains or only 
> conformations B can take place at the same time.
>
> I tried to follow guidance from the CNG newsletter 2015/07 and set up 
> the constrained groups as shown below. However, the refinement crashes 
> with an AtomSelectionError.
>
> Any ideas what I could have done differently?
>
> Cheers,
> Jan
>
> refinement {
>
> refine {
>
>  occupancies {
>
>  constrained_group {
>
>  selection = chain A and resseq 62 and altloc A or \
>
>           chain B and resseq 62 and altloc A or
>
>  selection = chain A and resseq 62 and altloc B or \
>
>           chain B and resseq 62 and altloc B or
>
>  }
>
>  }
>
>  }
>
> }
>
>
> -- 
> Jan Abendroth
> Emerald Biostructures
> Seattle / Bainbridge Island, WA, USA
> home: Jan.Abendroth_at_gmail.com <http://Jan.Abendroth_at_gmail.com>
> work: JAbendroth_at_embios.com
> http://www.emeraldbiostructures.com
>
>
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