On Jul 9 2005, [EMAIL PROTECTED] wrote:
Citeren René Kanters <[EMAIL PROTECTED]>:
> I took a quick look at the files you attached. In neither case is the
> resolver able to determine the type of file, i.e., it isn't able to
> figure out that it is a Gaussian file. The resolver expects to see the
> string "Entering Gaussian System" early on. In neither of your files
> that was there, which is peculiar because I understand that Gaussian
> really should do that.
I spent a considerable time writing parsers for Gaussian output.
Unfortunately it varies very considerably between versions - more than
other programs. So you cannot rely on messages like this occurring in every
case.
>
> So to make these files work I did:
> In the acetone.g03.out:
> replace the first line:
> Entering Link 1 = c:\G03W\l1.exe PID= 2100.
> with
> Entering Gaussian System
Are the strings "Entering Link" common in g03 files? If so, we might add
them to the resolver...
Again this is system-dependent. Gaussian consists of components called
links and some, but not all, implementations emit these messages. Without
these messages it is almost impossible to write a full Gausian parser - you
cannot tell where one link stops and the next starts. It is possible to
cherry-pick some fields but nothing can be relied upon.
Other systems like GAMESS are starting to use CML/XML as the markup and
this will revolutionise this area.
P.
Egon
------------------------------------------------------- This SF.Net
email is sponsored by the 'Do More With Dual!' webinar happening July 14
at 8am PDT/11am EDT. We invite you to explore the latest in dual core and
dual graphics technology at this free one hour event hosted by HP, AMD,
and NVIDIA. To register visit http://www.hp.com/go/dualwebinar
_______________________________________________ Jmol-developers mailing
list [email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-developers
--
Peter Murray-Rust
Unilever Centre for Molecular Informatics
Chemistry Department, Cambridge University
Lensfield Road, CAMBRIDGE, CB2 1EW, UK
Tel: +44-1223-763069 Fax: +44 1223 763076
-------------------------------------------------------
This SF.Net email is sponsored by the 'Do More With Dual!' webinar happening
July 14 at 8am PDT/11am EDT. We invite you to explore the latest in dual
core and dual graphics technology at this free one hour event hosted by HP,
AMD, and NVIDIA. To register visit http://www.hp.com/go/dualwebinar
_______________________________________________
Jmol-developers mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-developers
