> Hi, I have done a little hack on the Jmol adapter code that will allow
> the reading of Molpro (http://www.molpro.net) output. I hope you are
> interested in it.
We certainly are interested in it.
I had no difficulties applying the patch and opening the sample file that
you provided.
> Please find attached a patch file, and a sample Molpro
> dump file. I wonder what the best way forward is:
>
> (1) the hack that I have done may not be optimal. The idea is that the
> Molpro xml is a superset of CML, so it makes sense to use the CML parser
> in Jmol for those bits. Perhaps I did it in not the best way. It is also
> not at all tested with files containing more than one set of geometries
> or frequencies.
It makes sense for the MolproReader to subclass the CmlReader.
> (2) The molpro xml format is not yet set in stone, but will be soon: it
> is not available in the currently released version of Molpro, but will
> be in a version to be released in the next month or two. So there may
> eventually be a need to modify or extend the interface in Jmol.
OK
> (3) I wonder whether you or someone would prefer to take over looking
> after this, or whether it would be best for me to. Do you have an opinion?
I think it would be best for you to look after it.
You can send me patches and I will review them and check them in. If you
keep sending good patches (like this one) then I'll give you CVS access so
that you can check things in on your own :-)
> (4) Are there any other things beyond cml and vibrations which Jmol
> could use which we could contemplate putting into our dump file?
Not sure exactly what you are asking. I am not a chemist and I am not
familiar with the capabilities of molpro.
In reviewing the patch that you submitted I saw two small things that I
would like to you address.
1. Line 42 of the code should say "molpro" instead of "cml"
new AtomSetCollection("molpro");
2. The code for MolproReader.readAtomSetCollection is a 'clone' of
CmlReader.readAtomSetCollection with a few tweaks. Can you make an attempt
to refactor the code a bit so that all that code is not duplicated? ...
perhaps add a method to CmlReader that takes a few parameters and that can
be used by both CmlReader.readAtomSetCollection and
MolproReader.readAtomSetCollection.
Thanks!
Michael
-----
Open Source Molecular Visualization
www.jmol.org
[EMAIL PROTECTED]
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