Bob,
That all looks very exciting! Are these symop=nijk
capabilities in Jmol 10.9.70?
Another question: Does an instruction "select symop=2000"
really put the atom at the base location for symmetry operation 2?
What I'm getting at is: if symop 2 is -X, 1/2+Y, 1/2-Z, the
coordinates produced will be in a neighboring unit cell (along -a if
the original X is positive). I noticed that when I tried selecting
molecule no. 2 which should be in that neighboring cell, Jmol moved
it so that all the co-ordinates were positive. I would prefer that
symop 2000 be the "real" base location even if one (or more) of the
co-ordinates are negative! Do I make myself clear?
Now, of course, I need to carve out some time to play with
this - that's always a problem! But I think you've hit a home run
here!
Pat Carroll
Chem dept
U of Penn
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