On Mar 30, 2006, at 6:11 PM, Miguel wrote:
Review prior to 10.1 release
============================
[snip]
Reader/File related
-------------------
[snip]
r4624,r4625,r4630 - auxiliaryInfo
r4623,r4635,r4640 - SpartanSmolReader
OK r4623 was reintroduced in r4854. The JUnit tests run fine on all
of the
SpartanSmol files.
I uncovered a problem when looking into auxiliaryInfo and the other
reader
changes that depend upon it ...
The problem is actually with getAtomSetCollectionProperties and
getAtomSetProperties ... those entry points were intended to be
used for
passing more complicated information from the Readers to the Viewer.
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.
This is also related to the API and data structures that we use to
exchange information between the viewer and JavaScript or the
viewer and
Java.
I strongly suspect that the Hashtable solution is the right one and
that
we will replace the use of java.util.Properties in org.jmol.api.* with
java.util.Hashtable. This will need to be reviewed after the 10.1
release.
So, this auxiliaryInfo API enhancement will not make it into the 10.1
release. Nor will the reader changes (SpartanSmol + Gaussian ?) that
depend upon it.
As far as I know the Gaussian change does not use the auxiliaryInfo.
The only modification was to be able to recognize the additional
Gaussian data file we had, and also allow for reading output from PM3
(Semi-empirical) calculations as opposed to only HF and DFT types.
I really would like to have SpartanSmolReader to still interpret the
archive information and the vibrational vectors. I know that the old
reader will in a lot of cases test properly with JUnit, but it does
not get all this information. So maybe a partial introduction of
Bob's modification?
These are revisions r4624,r4625,r4630,r4635,r4640
Miguel
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