> BTW, 'charge' is different from formal charge... and both can co-exist... > So therefore I would like to add a partialCharge field instead of changing > the formal charge field into a float...
OK [snip] > The covalent radii is indeed depending on the formal charge, but we should > not start adapting based on the partial charge... another reason to keep > those separate fields.. OK good. Then we should change the current method name so that it explicitly says getFormalCharge ... to make it more clear. >> The color interpolation should be straightforward. There is currently a >> table of RGB values in JmolConstants for looking up integer charge >> values >> between -4 and +7 inclusive. > > CDK partial atom charge colors make the most negative charge red, and the > most positive blue, neutral white, and everything else an interpolation > between red and white, or blue and white... So, do we have two different coloring methods color atoms formalCharge and color atoms partialCharge ? 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
