[Ifeffit] status: potential surface scanning
Norbert Weiher
weiher at tech.chem.ethz.ch
Mon Jul 28 09:48:26 CDT 2003
Dear friends,
just a small update for the potential scanning stuff: It works fine for one
shell. Really straightforward thanks to the ifeffit() calls. Some corrections
and I can provide you the program ;)
But there is one little thing I am thinking about, which is fairly general, I
think:
If I just have one shell, everything is fine. The program iterates through all
possible variable combinations.
But...
if I have two shells I just manage to let him vary the shells independently. I
know there must be a way to tell the algorithm that if there are 2 shells it
needs to vary each of the eight parameters against each other and not two
times the four from each shell.
I know there are some good PERL hackers around. So do you have an idea how to
do this? Recursion shurely helps - I experimented a lot with it but it still
does not do what I need it to do. Just for your convenience: I stored the
parameters in an array of hashes, so that I can have something like
$shell[0]{E0} = $something
$shell[0]{dr} = $somethingelse...
So the loop for one shell is just looping through the hashkeys of element 0 of
this array...
Thanks for your suggestions.
Cheers,
Norbert
--
Dr. rer. nat. Norbert Weiher (norbertweiher at yahoo.de)
Laboratory for Technical Chemistry - ETH Hönggerberg
HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32
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