Hi there, The OBElementTable has some problems, and I propose a replacement. Conversion of element numbers to symbols and vice versa is one of the operations that should be optimal in a cheminf toolkit but is not currently. Here's what I propose:
1. No global etab is necessary, just a collection of namespaced functions, e.g. OBElement::GetAtomicNum(). There's no need for a class to store state, as the state will be compiled in. 2. The GetAtomicNum() will be a compiled prefix tree using switch statements. Right now, if you ask what is the atomic number of Fermium (element 100), it will do 100 string comparisons. 3. The GetSymbol() will be a array lookup returning compiled-in const char*. It'll be a whisker more efficient than the current code. 4. We can add an enum for atomic symbols, in anticipation (perhaps) of removing OBAtom::IsCarbon() and friends in place of OBAtom::GetAtomicNum() == OBElem:Carbon The current OBElementTable can be implemented in terms of these new functions, but ideally it would be deprecated or better still removed. Regards, - Noel ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, SlashDot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
