Egon wrote: >> So, do we have two different coloring methods >> color atoms formalCharge > > Ok, that stays "color atoms charge" for compatibility reasons... > >> and >> color atoms partialCharge > > Ack, tried to implement this (see commits) but it does not work... Can you have a look at the commit I made?
You did a good job ... it just needed a little cleanup. > I also noted a bug that was not present yesterday: > > set unitcell on > -> > java.lang.NullPointerException > at My bug ... Fixed. (I probably should never have tried to support multiple CPUs. It is having unforseen impact all over the place :-( > And thing break when I type this script command: "color atoms" > I throws an ArrayIndexOutOfBoundsException and than everything I enter throws > an exception.... Good catch. Fixed. > Forgot to mention that "Atom" in > org.openscience.jmol.viewer.dataModel does not yet > 'do' partial charges... I was not sure how that was to > be implemented in that class... also the constructor > needed to be updated I think, which I was hesitative to > do, becuase I have no idea what would be broken then.... No problem. I think everything is working now. You can: color atoms formalCharge AND color atoms partialCharge Also, benzene.cml is showing the aromatic bonds properly. Good job with the CML stuff. Now, we need a file which has both formalCharge and partialCharge data. Q: Why is it that formal charges can range from -4 to +7 but partial charges are only in the range -1.0 to +1.0 ? Miguel ------------------------------------------------------- This SF.Net email is sponsored by: Oracle 10g Get certified on the hottest thing ever to hit the market... Oracle 10g. Take an Oracle 10g class now, and we'll give you the exam FREE. http://ads.osdn.com/?ad_id=3149&alloc_id=8166&op=click _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
