Its been a while since I posted on this mail group. I want to congratulate everyone on the excellent job done with this great project. Specially Robert Hanson who has been very helpful with the MOs and SPARTAN compatibility on Jmol....Finally this University is purchasing a new full blown version of SPARTAN...but I just found out that the Spartan '06 version is what's aviable for Windows OS right now, and of course I must ask; will Jmol work with this new version of SPARTAN?...
Many thanks for that full branch added to jmol, now is really really hot...
2006/9/5, Bob Hanson <[EMAIL PROTECTED]>:
I have introduced a new package into Jmol and reorganized the
symmetry/spacegroup business mostly out of the adapter. The problem was
that of course space group considerations are not just aspects of
readers. I have just sent a message to users introducing them to these
capabilities. From a development perspective, we now have quite a nice
little library of Java methods for handling space groups. Certainly not
a full as it could be, but I have to draw the line at some point, and I
think this might be it: We can read space group symbols (Hermaan-Mauguin
as well as Hall) and international table numbers. Jmol can be used to
visualize those groups simply by using a simple file and then loading it
with different space groups indicated on the "load" command line.
The three new classes include:
SpaceGroup -- the highest level class
SymmetryOperation -- a class to hold any single Hall rotation term
HallInfo -- methods for using Hall symbols
I'll try to check this in now.
Bob
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