So for example, could I use the following to get the zero point energy
from the third model in the first file loaded into the second applet
of several applets on a page?
var Energy = jmolEvaluate('getProperty("auxiliaryInfo.zeroPoint",
{1.3}, 1)')
***********************************************
Jeff Hansen
Department of Chemistry and Biochemistry
DePauw University
602 S. College Ave.
Greencastle, IN 46135
[EMAIL PROTECTED]
***********************************************
On Aug 30, 2008, at 11:45 PM, Robert Hanson wrote:
getProperty can be a very inefficient function. The algorithm is
designed to return the entire property set, then do the selections.
So, for example, if you say:
print getProperty("atomInfo[3]")
and there are 30000 atoms, then first a vector containing 30000
elements is produced and only after that is one selected.
I'm reminded that I thought of that and had a solution to it but
forgot. The alternative format:
print getProperty("atomInfo", {atomIndex=3})
is far more efficient, as it only creates a single atomInfo entry --
an array with one element.
I've checked in code now that combines these:
print getProperty("atominfo[1].sym", {atomIndex=3})
creates only one entry and then selects the information about atom
symbol from that single entry. ([0] would work as well, because that
means "the last entry", and there is only one)
In checking through the code, I also noticed that "bondInfo" works
similarly, but both atoms of the bond must be selected. I've now
changed that so that if you specify just one atom, then "bondInfo"
gives you what you think it would -- the bond info for that atom:
print getProperty("bondInfo", {atomno=2})
[[ information about all bonds to atom #2 are displayed ]]
Similarly,
print getProperty("bondInfo[1]", {atomno=2})
give information about just the first bond to atom #2.
In addition, getProperty("modelInfo") was not allowing an atom
expression, but it seems to me that would make sense as well:
print getProperty("modelInfo", {atomIndex=2})
or perhaps
print getProperty("modelInfo", {1.3})
So I have added that.
Finally, getProperty("auxiliaryInfo") also could allow for
specifying the model, so I have added that as well:
print getProperty("auxiliaryInfo", {1.3})
These changes should make for much more efficient extraction of
information.
Bob
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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