[Chimera-users] thermal ellipsoids

[Eric Pettersen]

It turns out that the math that transformed a uniform sphere into an  
ellipsoid was over-complicated and wrong.  That'll teach me to crib  
code from other programmers in the lab. ;-)  Also, I wasn't taking the  
square root of the eigenvalues like I should have, since the U matrix  
is in units of length squared.

I committed fixes for both problems and if tonight's build works then  
they'll be in the daily build available tomorrow.  Check that the date  
in the table is at least July 6th.  Otherwise the build failed and  
you'd have to try again the next day.

--Eric

                         Eric Pettersen
                         UCSF Computer Graphics Lab
                         http://www.cgl.ucsf.edu

On Jul 5, 2009, at 11:37 PM, Michael K. Gilson wrote:

> Hi,
>
> Chimera and PyMol are showing very different thermal ellipsoid
> orientations for the same PDB file, and I have reason to believe that
> the PyMol display is the right one.
> Here are the first two lines of the PDB file I am reading in:
>
> Atom      1 O1   CUC     1       3.345   1.613   0.172
> ANISOU    1 O1   CUC     1      619    156    528    150     43     -6
> ATOM      2 O2   CUC     1      -1.699   0.125   2.792
> ANISOU    2 O2   CUC     1      497    355    848    128    -68    204
>
> I would appreciate help with this because Chimera appears to provide
> more detailed control of the coloring of the ellipsoids than PyMol  
> does.
>
> I'll be happy to provide screenshots or other information.
>
> Regards,
> Mike
>
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