Otis Rothenberger schrieb: > Subsequent methylamine to ethylamine adds the carbon atom, but it will > not connect, nor will it add hydrogens. Checking all three atomInfo's > shows the problem. There is atomIndex confusion with all the deleting > and adding going on. The array lengths are correct, but atomIndex > problems start with the generated methylamaine. They run 0,4,5,6,7,8,9. > It looks like deleted H's are taken out of the counting sequence. > I wwas suspecting that deletions might interfere. That's why I proposed (unlike Bob) to determine the current maximum atomIndex and then add 1 to it. Unless deleted atomIndex numbers are refused this should work.
Have you tried my other proposal to store the old atoms as an atomset and use the set to determine the new atom? This should work in any case. Regards, Rolf ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
