Joachim,
<div><br></div><div>I noticed that you have a gerrit topic for the caffeine.tcl regression.</div><div><br></div><div>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: <a href="http://elchem.kaist.ac.kr/jhkwak/okanaganpdb97/molecule/molecule.html">http://elchem.kaist.ac.kr/jhkwak/okanaganpdb97/molecule/molecule.html</a></div>
<div>The author says "I use a commercial programme to obtain x,y,z coordinates and use these in a format usable by RasMol."</div><div><br></div><div>1) I suggest we add the missing element symbols to caffeine.pdb.</div>
<div>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.</div><div><br></div><div>With these 2 changes, there is no need to modify the current PDB reader.</div>
<div><br></div><div>Bill</div><div><br></div>