Re: [Jmol-users] new Jmol feature: rotate BEST

[Rolf H. <rh...@fl...>]

On 08/20/2013 01:18 AM, Robert Hanson wrote:
> Sure.
>
> rotate BEST
>
> does more than simple 90-degree rotations. Could be different definitions
> of what is "best" of  course. What it has now is "smallest volume with
> thinnest side directed toward the user and longest side along X."
>
> Were you sure to select the same set of atoms as you did in your algorithm?
>
> select not water
> rotate BEST
>
> ?
> I think it looks very good for 108L....
>
In my test I forgot the "select not water", but for 108L for example it 
makes no difference. But I noticed that the result of "rotate best" is 
dependent on the current rotation. So maybe you have seen something 
different than me.

I have prepared an image showing the original view, "rotate best" result 
directly after loading, Jena3D view and a second "rotate best" result 
after rotating the structure manually:
http://www.fli-leibniz.de/~rhuehne/jmol/1a0l-orientation_test.jpg

No doubt, there will be no single "best" orientation. But if I had to 
rank the four views I would do it the following way (highest rank first):
Jena3D, Rotate best 2, Original, Rotate best

Regards,
Rolf


-- 

Rolf Huehne
Postdoc

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