> 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' 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. 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 ? If so, then I can probably do this. Miguel ------------------------------------------------------- This SF.Net email is sponsored by xPML, a groundbreaking scripting language that extends applications into web and mobile media. Attend the live webcast and join the prime developer group breaking into this new coding territory! http://sel.as-us.falkag.net/sel?cmd=lnk&kid0944&bid$1720&dat1642 _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
