[Jmol-users] saving and retrieving orbital surfaces working well with JSmol

[Bruce T. <bru...@ne...>]

I am pleased to say that the new facilities for saving and retrieving orbital surfaces or contour plots
on a plane, available from version 14.15.2, seem to work well for me.

My webpage 
https://www.staff.ncl.ac.uk/bruce.tattershall/structs/p5e2x.php
for the molecule P5 S2 Cl offers the ability to view the through-space overlaps of four NBOs.
Either orbital surface models, or contour plots on a plane, or both superimposed, may be viewed.   
Each of the four NBOs may be switched on or off individually, so that the user may unravel in their mind the
somewhat complex overall picture of lone-pair repulsions.

If you wish to see this, select the p5s2cl button, then, in the p5s2cl Model window which pops up,
select the NBO overlaps button.

Previously, I implemented this by reading in the PNBO file .36 from an NBO analysis in Gaussian, and then
having Jmol calculate the required surfaces.  This went in an acceptable time in Java Jmol_S using e.g.
Java-enhanced IE11, but took impossibly long using HTML5 JSmol in e.g. Chrome (several minutes).

Now, using version 14.15.2 Jmol_S to write .jvxl and .pmesh files respectively, compressing the .pmesh
files using gzip, and reworking the web page to read these back in instead of calculating from the .36 data,
the NBO overlaps page loads in 3 seconds using Jmol in IE11, or 6 seconds using JSMol in Chrome,
which I think is very acceptable and useful.

Thanks Bob!

One trouble with updating one's web pages to use a new feature in Jmol or JSmol, is that, after installing a
new version of Jmol, returning users may find that one's pages crash because incompatible dynamically loaded
bits of the Jmol library from the old version are still lurking in their browser caches.  Clearly, they need to
empty their browser memory if they know how to, but the error messages, coming e.g. from the HTML5
implementation in Chrome, do not indicate this.  
I guess that an answer would be to give JmolFolder a different name, changing with the version, but this would
mean going through all the web pages and changing the reference to it, which is an error-prone process.


  Bruce

Dr. Bruce Tattershall, School of Chemistry, Newcastle University, England