On 10/11/2011 15:35, David Lonie wrote: >But I'm still confused as to why > index and idx are both included in the API.
(Tim has just posted all this.) idx is the original and still the most used and starts at 1. It changes if you delete an atom with a lower idx. index starts at 0 (because really serious arrays do - and and to be consistent with the bond index). id is unique within a molecule, and remains the same even after deletions. It is a number but but it is dangerous to increment it to get the next atom. The confusion caused by too much choice and the deficiencies in all of the above mean that MolCore API (the proposed re-writing of the central part of the toolkit) deserves better. I am pushing for no atom indexes at all, and only one way for a user to reference an atom - a sort of atom pointer which remains valid whatever you do to the molecule. It is also an iterator that can be can be incremented in various interesting ways. Chris ------------------------------------------------------------------------------ RSA(R) Conference 2012 Save $700 by Nov 18 Register now http://p.sf.net/sfu/rsa-sfdev2dev1 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
