Nico has released Jmol 11.3.40. This release adds several new features
and fixes some bugs.
NEW FEATURES
------------
MATH: SET Command no longer for user variables
----------------------------------------------
Using
set x 3
will now cause an error. The proper way to assign user variables is
x = 3
The idea here is to make a clearer distinction between user variables
and Jmol parameters. You can still do
antialiasDisplay = true
you just can't do
set antilaiasDisplay true
[because it's mis-spelled]
Recommendation is to use SET for all Jmol parameter setting, and "=" for
user variables. For your own sanity only.
MATH: model-based parallel array calculations
---------------------------------------------
The .split() function now separates a set of atoms into a list by model.
x = {atomno < 10}.split() # a list, one element for each model
select @{x[3]} # the atoms 1-9 in the third model
Operations such as .add(), .sub(), .mul(), .div(), .x, .y, .xyz, etc.
all work on the list elements individually, thus doing parallel
per-model calculations.
The draw command recognizes these lists to be "per model" specifications:
draw myPts @{{atomno = 3}.split().xyz.sub({1 0 0})}
draws a set of points, one per model, offset from the third atom by 1
unit in x.
MATH: point3f in array()
------------------------
You can now mix and match variable types in an array:
xlist = array({1,2,3}, {1,1,0}, "red", 3, 3.5, "Testing")
print xlist[1]+{1 0 0};
color atoms @{xlist[3]}
DRAW: title lines are titles for each model
-------------------------------------------
Previously only the first title line was used in draw titles. Now each
line of a multi-model draw object corresponds to each model.
RAMACHANDRAN: Better Plots
--------------------------
ramachandran
command now creates one plot per model. You can have as many
Ramachandran plots as you have models.
model
command by itself switches back to the model corresponding to the
Ramachandran plot currently being viewed.
NEW READER: MoldenReader (Matthew Zwier <[EMAIL PROTECTED]>)
------------------------------------------------------------
MOLECULAR ORBITALS (Matthew Zwier <[EMAIL PROTECTED]>)
------------------------------------------------------
Adds MO calculations for spherical orbital basis sets (6D orbitals, F
orbitals)
BUG FIXES
---------
# bug fix: select within(1.0,{x y z})
# bug fix: draw object text not selective for frame
# bug fix: noninteger MO occupancies
--
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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