[Jmol-users] lcaocartoon orbitals -- new feature "rotate"

[Bob H. <ha...@st...>]

Just checked in:

11.3.11 will include:

lcaoCartoon rotate [x|y|z] [number_of_degrees] create "px"

This allows a more precise positioning of LCAO cartoons. The axes are 
defined automatically by Jmol based on the local molecular structure 
around the specified center(s) and will be different for each center.

Bob


William Reusch wrote:

>Jmol Gurus (probably Bob)
>
>I have encountered a glitch in the lcaocartoon method for drawing hybrid 
>orbitals.  When a sp-hybrid carbon is bonded to a sp2-hybrid carbon the 
>create "sp" or "-sp" command fails to draw the hybrid orbitals.  The 
>hybrid orbitals of the sp2 carbon may be drawn as expected.  Examples 
>are:  1-buten-3-yne (carbon 3 fails to display sp orbitals, but carbon 4 
>does), allene and acrylonitrile (acetonitrile is OK). This behavior was 
>observed for pdb, mol and hin files.
>
>Bill
>
>
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-- 
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