[vtk-developers] caffeine.tcl regression

[Bill Lorensen]

Ooops. I wrote this e-mail before I saw that you had updated the gerrit
topic: http://review.source.kitware.com/#/t/1451/

I just tried your patch and caffeine.tcl produces the correct image.

Thanks,

Bill

On Sun, Oct 14, 2012 at 8:40 AM, Bill Lorensen <bill.lorensen at gmail.com>wrote:

> Joachim,
>
> I noticed that you have a gerrit topic for the caffeine.tcl regression.
>
> It seems that the file VTKData/Data/caffeine.pdb is not a valid pdb file.
> The file has been there since 2003, but I suspect it did not come from the
> official PDB. It may have come from here:
> http://elchem.kaist.ac.kr/jhkwak/okanaganpdb97/molecule/molecule.html
> The author says "I use a commercial programme to obtain x,y,z coordinates
> and use these in a format usable by RasMol."
>
> 1) I suggest we add the missing element symbols to caffeine.pdb.
> 2) Since the new PDB code ignores hydrogen (I assume they is some
> chemistry reason for this), I suggest we add a new baseline that shows
> caffeine without hydrogen.
>
> With these 2 changes, there is no need to modify the current PDB reader.
>
> Bill
>
>


-- 
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