On Tuesday 03 May 2005 02:15 pm, Miguel wrote: > > (1) the hack that I have done may not be optimal. The idea is that the > > Molpro xml is a superset of CML,
What do you mean with super set? Is it using CMLComp with some extra element? Are you using namespaces to integrate the XMLs? > > 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 :-) I'll have a look at the XML test file... > > (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. It would be very nice if you program would output orbital information like in Molden... It basically is done in a few steps: orbital info -> calculation of a isosurface -> surface The calculation is not something Jmol can do, but it can render a surface if it was stored as pmesh... So what would be very nice is to have a pmesh-like format of a orbital isosurfaces outputed by Molpro... The format is something like: line 1: number of points on the surface, N line 2 - N+1: XYZ coordinates for each point on the surface line N+2: number of edges defining triangles of the surface, E line N+3 - N+3+(E*3): three vertex indices on *three* lines defining the triangles Just points is currently not enough for Jmol. Egon ------------------------------------------------------- This SF.Net email is sponsored by: NEC IT Guy Games. Get your fingers limbered up and give it your best shot. 4 great events, 4 opportunities to win big! Highest score wins.NEC IT Guy Games. Play to win an NEC 61 plasma display. Visit http://www.necitguy.com/?r=20 _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
