Peter wrote: >> > Any paticular reason coordinate values have to be read in >> > strictly defined column positions instead of >> > simply separated by generic white space? >> >>No particular reason ... probably doesn't matter. > > It could matter very much. Almost all these programs (MOPAC, Gaussian, > GAMESS, etc.) use FORTRAN output. This is highly column-oriented and in > many cases output in different fields is contiguous. So I would never use > a whitespace approach when reading output from one of these programs - > always a FORTRAN one. And remember that in FORTRAN numbers larger than > the fields can generate asterisks.
All good points! >>At the time, it seemed to me that since we were parsing text output that >>was not really intended to be parsed, it seemed best to be rigid. > > Here is a chunk of output from GAMESS to illustrate > 2-3.50351838E-04-3.49242719E-05-1.76699817E-05-5.63329472E-06-1.84098122E-08 [snip] > Note that these lines may or may not have spaces... Hmmm ... then our column numbers are going to need some tweaking. Miguel ------------------------------------------------------- This SF.Net email is sponsored by: GNOME Foundation Hackers Unite! GUADEC: The world's #1 Open Source Desktop Event. GNOME Users and Developers European Conference, 28-30th June in Norway http://2004/guadec.org _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
