no need for that, René. It's a simple addition to READ the data. What may take
some time is getting getProperty back up and running to ACCESS it. But one
without the other won't do much good. Don't worry - this really won't be so hard
for Miguel to do. He's almost there, I think.
René Kanters wrote:
On Mar 30, 2006, at 7:38 PM, Miguel wrote:
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.
OK ... I thought that I saw a later revision to Gaussian that made
reference to auxiliaryInfo
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?
Please define 'partial introduction'
With partial introduction I mean to keep the part from the PROPARC that
defines the vibrational vectors, i.e., VIBFREQ as opposed to the
vibrational information that comes from the VIBRATIONAL FREQUENCIES
section that is part of the 'log' file and not always present even if
the vibrational properties were calculated...
I can consider putting in the org.jmol.adapter.smarter.* pieces, but we
cannot change org.jmol.api.JmolAdapter ... so the information that is read
into the auxiliaryInfo would not be available.
That is fine with me.
Q: Are you saying that some of the SpartanSmolReader data that is read
will be available through the existing Vector calls ... so there would be
value in using the newer SmarterSmolReader ?
yes, the VIBFREQ part that the readVibFreqs did. There were some
auxiliaryInfo calls in there, but for me the more important part was the
cloning of the atomset and adding the vibrational vectors to them based
on the VIBFREQ data, as opposed to the VIBRATIONAL FREQUENCIES section,
as pointed out above.
If so, then I can probably do this.
Miguel
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