[phenixbb] anisotropic refinement gui more than one chain

Nathaniel Echols nechols at lbl.gov
Thu Jan 6 10:03:33 PST 2011

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

You can only use a single copy of this parameter - and in the GUI,
only a single copy of the corresponding control will appear, with no
option to add additional copies.  The correct syntax would be
something like this:

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

(and so on.)  You can also use the GUI to select the chains visually,
which will build up the selection string for you.


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