>> Q: If you have an atomArray with the various attributes as multi-token >> strings, should it be an error if all of the strings are not the same >> length? > > Not sure... but I think so.
I think so too.
The current code is resizing the atomArray if (tokenCount > atomCount)
I think this is a mistake ... it should say something like if (atomCount == 0) allocate-the-atoms(tokenCount); else if (tokenCount != atomCount) throw-an-exception
This is exactly how I have implemented the SAXReader in openBabel. It is impossible to guarantee values if some of the array elements are missing.
Note that if you wish to hold whitespace (including empty strings) you can choose other delimiters. In normal cases this is unimportant but it is, in principle, possible to say:
<atomArray delimiter="/" title="/ CA/CA/"/> which distinguishes between Calpha and calcium. But I would try to avoid it!!
P.
Miguel
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