[phenixbb] anisotropic refinement gui more than one chain

[Pavel Afonine]

In fact

        anisotropic = "chain a"
       anisotropic = "chain f"
       anisotropic = "chain Y"
       anisotropic = "chain T"
       anisotropic = "chain U"
       anisotropic = "chain z"
       anisotropic = "chain d"
       anisotropic = "chain g"
       anisotropic = "chain e"
       anisotropic = "chain V"
       anisotropic = "chain X"
       anisotropic = "chain n"


in this particular case it is equivalent to

 anisotropic = "(chain a) or (chain f) or (chain Y) or (chain Y) or (chain U)"

(and so on.)


However, when depositing to PDB please keep eye to make sure they do not
capitalize the chain ids - otherwise it will be disastrous.

Also, in this particular case selecting it visually could be painful.

Pavel.


On Thu, Jan 6, 2011 at 11:50 AM, Christian Roth <
christian.roth at bbz.uni-leipzig.de> wrote:

> Dear all,
>
> I want refine a structure with several chlorides and want refine these
> chlorides
> anisotropic. I use the GUI for the setup and manipulate the eff file just
> before
> it starts. To my surprise my constrained group definitions are used, but my
> anistropic refinement definitions are removed I incorporated it as
> followed:
>  adp {
>      individual {
>        isotropic = None
>        anisotropic = "chain a"
>        anisotropic = "chain f"
>        anisotropic = "chain Y"
>        anisotropic = "chain T"
>        anisotropic = "chain U"
>        anisotropic = "chain z"
>        anisotropic = "chain d"
>        anisotropic = "chain g"
>        anisotropic = "chain e"
>        anisotropic = "chain V"
>        anisotropic = "chain X"
>        anisotropic = "chain n"
>      }
> but in the log the following is stated:
> adp {
>      individual {
>        anisotropic = "chain a"
>      }
> Why are all the other definitions gone? And if I defined it wrong, how I
> have to
> define it correctly?
> The current version I use is 1.6.4-486
>
> Thanks
>
> Christian
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