On Mon, May 17, 2010 at 12:50 PM, Noel O'Boyle <baoille...@gmail.com> wrote: > On 17 May 2010 11:19, Tim Vandermeersch <tim.vandermeer...@gmail.com> wrote: >> On Mon, May 17, 2010 at 11:22 AM, Noel O'Boyle <baoille...@gmail.com> wrote: >>> Hi all, >>> >>> I would like to be able to const iterate over the atoms of a mol with, >>> for example, FOR_CONST_ATOMS_OF_MOL or so. I am instead reduced to >>> using "for (i=1; i<=mol.NumAtoms(); ++i)" which is very sad. >>> >>> I'm not quite sure how to add this to OBMolAtomIter, so I'd appreciate >>> if someone else could do this or steer me in the right direction. >> >> The easiest way to do this would be to add a OBConstMolAtomIter I >> think. A new (const) version for OBMol::BeginAtom/NextAtom is also >> needed. Shouldn't be alot of work though. Do you want me to add this? > > That's fine. You've given me the starting point. I'll see if anyone > else comments and if not, I'll give it a go later today or tomorrow. > >> Note: Ideally, const OBMol objects would be used more. However there >> are methods which prevent this (e.g. GetSSSR, ...)
http://pastebin.com/xtrf2kVc Here is a patch for an OBMolAtomIter2 class. The class works for both const and non-const OBMol objects depending on the template parameter. While we still have to keep the old class for backwards compatibility, having one class for both const/non-const should be easier to maintain. Similar classes could be added for bond/residue iteration. The class requires boost::mpl (template metaprogramming library) to select the correct data types. We could embed the boost::mpl::if_c code in OB if you agree this is a good solution. Tim >>> - Noel >>> >>> ------------------------------------------------------------------------------ >>> >>> _______________________________________________ >>> OpenBabel-Devel mailing list >>> OpenBabel-Devel@lists.sourceforge.net >>> https://lists.sourceforge.net/lists/listinfo/openbabel-devel >>> >> > ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
