[Jmol-developers] XML readers / mopac

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

I've added an ArgusLab reader and also modified the CML variant. Toby 
and Andrew, if you have already started work on the CML reader, just 
take a look at what I did. There were problems with how the chars were 
being used, and I added a general method setKeepChars(boolean). I 
believe this will NOT work with DOM, so Toby, if you would please check 
out how DOM reads chars between tabs and fix this, that would be great. 
Basically, my idea is to set Jmol up to read any of these XML subtypes 
from DOM.

Also, got this reply from Jimmy Stewart (www.openmopac.net) just now. 
Don't worry, I'm not about to put MOPAC calculations in Jmol -- just be 
able to read the files and display orbitals.

Bob


At 03:57 PM 8/31/2006, you wrote:

> Dear James,
>
> Bob Hanson here, current lead developer for Jmol ( 
> http://www.stolaf.edu/academics/chemapps/jmol and related pages). 
> Henry Rzepa pointed me to your site. What can I say? This is probably 
> the biggest contribution to open source I've seen in ages. Incredible. 
> OK, well, I'm writing to you because I'm interested in interesting you 
> in getting involved with the Blue Obelisk group ( 
> http://www.blueobelisk.org/), which maybe you already know all about. 
> In any case, how would you like to help us write a Jmol viewer for 
> MOPAC orbitals and surfaces? 


Thanks for the kind words.  Yes, I'm interested.  Perhaps the best way 
to proceed is to discuss this over the phone.  I'm on USA Mountain Time, 
and will be at work from 9 to 5 most days.  If I'm not in, please leave 
a phone number, and I'll call you back.

Will you be at the San Francisco ACS in a week's time?  If so, that 
might be a good venue for discussing the issues involved.

Looking forward to hearing from you.

Jimmy


                         ( @ @ )
 .-----------------oOOo----(_)----oOOo--------------------------------------.
 | James J. P. Stewart                 
|                                    |
 | Stewart Computational Chemistry LLC | E-mail:  
mr...@at...           |
 | 15210 Paddington Circle             |  39/03/15 N, 104/49/29 
W           |
 | Colorado Springs CO 80921-2512      | http://openmopac.net/          
<http://openmopac.net/%C2%A0%C2%A0%C2%A0%C2%A0%C2%A0%C2%A0%C2%A0%C2%A0%C2%A0%C2%A0>    
|
 | USA                   .ooo0         | Phone: USA +(719) 
488-9416         |
 |                       (   )   Oooo. 
|                                    |
 .------------------------\ (----(   
)--------------------------------------.
                           \_)    ) /
                                 (_/