Dear Rolf,
The code you sent yesterday is extremely useful to me. Thank you!
First, I suspected that I would need a function going beyond existing
built-in capabilities. You confirmed that.
Second, reading your code has taught me more about Jmol language.
Finally I understand associative arrays and several other powerful kinds
of syntax that I have not used before.
Third, your elegant code works. It finds unique altloc atoms, as I
requested.
However, I now think that I need something different, given that there
can be more than two altloc IDs in a PDB file. There are 38K PDB
entries with altlocs. 4K of these have three or more altloc IDs
(typically %A, %B, %C). About 400 have 4 or more altloc IDs (e.g.
*1al4*, *1alx*, *1r0r*, *4urh*). There are a few bizarre cases with many
altloc IDs (e.g. *1zir, 2v93*). There are >100 cases in which the first
altloc ID is not "A" (e.g. *1cgk, 1jwx, 2ip2*).
For every pair of altloc ids, I want a list of atoms (selectable and
counted) that are present in one but absent in the other, and vice
versa. I will attempt to develop a Jmol function to do this. I will ask
for your help if (when?) I get stuck.
Thanks again! I really appreciate your help! (You will be acknowledged
in the next release of FirstGlance in Jmol.)
Eric
--
Eric Martz, Professor Emeritus, Dept Microbiology
University of Massachusetts, Amherst MA US
Martz.MolviZ.Org <http://Martz.MolviZ.Org>
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