[vtk-developers] caffeine.tcl regression

[Bill Lorensen]

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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