Something maybe you can figure out, Miguel, is what role is to be played by
atomSetCollectionAuxiliaryInfo and what atomSetAuziliaryInfo. I understand the
distinction, but it's not clear in, say, a Gaussian file, whether all the data
structure information other than vibrations should be which of these. There's no
point in duplicating it -- maybe the solution is to have one and if there is
only one model in a file have both of these point to it. And if the data relate
to all sets, have all sets point to atomSetCollectionAuxiliaryInfo, but in the
code always refer to atomSetAuxiliaryInfo for any such information.
Bob
Miguel wrote:
Bob pointed out that he could not use getAtomSetCollectionProperties
because he needed to pass more complicated data structures. So he created
auxiliaryInfo methods that use Hashtable.
This is something that we need to take a look at and consider. These two
things need to be consolidated ... because they are trying to provide the
same functionality.
Miguel
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