___JmolVersion="14.1.11_2014.02.22"
http://chemapps.stolaf.edu/jmol/zip/jmol-14.1.11_2014.02.22.zip
bug fix: {*}.covalent is misleading in that it is a mix of covalent and
ionic bonding
distances. As such, I have replaced it with data at the Blue Obelisk Data
Repository
which are from
Pyykkö, P. and Atsumi, M. (2009),
Molecular Single-Bond Covalent Radii for Elements 1\u2013118.
Chem. Eur. J., 15: 186\u2013197. doi: 10.1002/chem.200800987
(This does not change how Jmol does anything; it just changes the results
for an atom's "covalent" property.
bug fix: try { ... throw ...} catch {....} continues through catch when
resumed.
bug fix: anonymous context { ..... } not closed s such as {a:b}.
bug fix: JSON of 4x4 matrix (M4) fails
bug fix: modelkitmode broken for Java in 14.1.10
new feature: .covalentRadius added as more appropriate alias for .covalent
new feature: .bondingRadius added as more appropriate alias for .ionic
new feature: set bondingVersion
-- 0: Jmol default, from OpenBabel 1.100.1
-- uses a mix of covalent and ionic radii for autobonding
-- 1: Pyykko and Atsumi, 2009
-- changes the distance criteria for autobonding to be specifically
covalent
-- saved in state only for file loading; should be unchanged after state
loading.
(This may or may not be useful. I found it not suitable for inorganic
crystalline structures, which are not actually covalent anyway. Still, I
think it's good to have a better set of reasonable covalent radii on hand.)
new feature: added simpler associative array notation: [key:value,...]
-- no quotes required
-- supplements {"key":value,...} where quotes are still required
due to conflict with atom set chain descriptor
(I just thought it would be nice to have this simpler notation, and it was
quite easy to add.)
new feature: catchable THROW
-- as in Java or JavaScript, allows a way of jumping
out of a process.
-- outside of try/catch gives the expected error report:
$ print "testing"
$ throw "testing here"
$ print "we will never see this"
testing
script ERROR: testing here
----
throw >> "testing here" <<
-- passes a string as the variable thrown_value
$ print thrown_value
testing here
-- can be trapped with try/catch:
try{
print "testing"
throw "testing here"
print "continuing"
} catch(e) {
print "thrown_value=" + thrown_value;
}
results in:
testing
thrown_value=testing here
new feature: asynchronous resumable processes
-- THROW CONTEXT contextName
-- throws a catchable error, but in the process of doing so,
creates a script context that allows RESUMING
at the point of the throw, unlike anything in JavaScript
or Java (or perhaps like a debug mode).
-- if within a try/catch phrase, is handled by catch.
in which case the error message is simply the context name.
-- if not within a try/catch phrase just reports
to resume, enter: &contextName
-- essentially provides a callback into the running
script, so you could, for example, put a running script
on hold while you load a file, check variables, etc.,
then continue.
-- can be resumed using RESUME CONTEXT or just & followed
by the name of the context:
&test
resume context &test
-- replaces PAUSE/RESUME, now deprecated.
-- The current context returns to the highest level, however
the variables in the context that was thrown are
accessible as though the context variable was an
associative array. So, for example, if we have
function f(a, b, c) {
var x = 5
throw context testing
print "x=" + x
}
f(1,2,3)
print "done"
The context will be saved as the variable "testing", and
we can then test all the variables in that saved context,
(and change them before continuing):
print testing["x"]
5
testing["x"]++
print testing
_path : [script] >> function f
_retval : 0
a : 2
b : 2
c : 3
x : 6
-- contexts can be restored using
&contextName
In the above case, we would get the report:
x=6
done
new feature: SAVE CONTEXT contextName
-- similar to THROW, but does not stop processing.
So in the above example, if we change THROW to SAVE,
the processing continues, but after it has completed,
we can change context variables and run it again.
new feature: show SAVED
-- same as show SAVE
new feature: delete $SAVED savedName
delete $SAVED Context_xxxx
-- $ is important; case is not.
-- allows selective deletion of saved objects
-- Contexts always start with "Context_" but the subname
"xxxx" in this case will work as well.
new feature: RESUME with arguments is synonymous with RESTORE
feature change: Better idea for THROW:
throw "this is an error"
throw x
-- that is, throw is like PRINT, not LABEL
-- note that x need not be a string. Any variable can be passed this way.
--
Robert M. Hanson
Larson-Anderson 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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