Angel,
Thanks, it seems obvious after you pointed out the ALL that I zipped past in
the docs. I picked up the braces and brackets from the entries under atom
expressions. I'm still trying to grasp some of the syntax for that, but no
matter.
As noted, getProperty measurementInfo.value returns a list of the distances. I
can move them into an array: 'y=getProperty("measurementInfo.value")' and move
the related energies into a similar array: 'x =
getProperty("modelinfo.models.energy",{*})' and print either list. I was stuck
on how to print the two lists simultaneously in two columns. When I use 'print
x+y', it prints the first list followed by the second. Rolling the two lists
into a 3rd: 'z = array(x,y)' produces a simliar outcome. I tried looping over
x and y: ' for (var i=1;i<48;i++) {print x[i]+" "+y[i]}' with a strange
result that the values for x and y were returned: NaN3.8565087. The fix?
Precede the variables with an empty string: 'for (var i=1;i<48;i++) {print
""+x[i]+" "+y[i]'}. I feel that there must be an equivalent procedure using
the distance function, but haven't figured that way out.
Thanks for your help,
George
________________________________
From: Angel Herráez [angel.herr...@uah.es]
Sent: Sunday, December 08, 2013 6:24 AM
To: Whitwell, George; jmol-users@lists.sourceforge.net
Subject: Re: [Jmol-users] how to glean a recurring bond length from a series of
models?
Hi George
http://chemapps.stolaf.edu/jmol/docs/?ver=13.2#measure
says you must use "all" or "allconnected" to work across models/frames
Also, the parenthesis is needed but I'm not sure what the braces will do (it
may depend on the file format). I am not usre why you expect the square
brackets to work, since that is not a standard syntax in Jmol as far as I know.
Safest is to use atomNo.
measure all (atomNo=1) (atomNo=2);
I cannot advise about how to parse the output from that.
There may be some form of getProperty that will give you the set of meaures too.
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