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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