On Sun, Jun 3, 2012 at 6:33 PM, Paul Emsley <paul.ems...@bioch.ox.ac.uk> wrote: > > OK, thanks again. > > I have done some reading about boost.python. I understand now (as you > imply) that the idea is not to (have to) use PyObject *s. OK, let's try > with that for the moment.
Yeah, the real problem is that I'm really not sure how to build a PyObject * for an RDKit object that would actually play well with the rest of the boost.python wrapped code. If we have to do this it's probably going to require a deep-dive into the boost.python source; that's unlikely to be a fun experience. > I have put the code for how I understand the boost interface should work > into the repo now, but it doesn't compile for me. I can't determine > what to do from the compile message - perhaps this is the informative > compiler message to which you refer.. :) > > So my question is: is this the pointer ownership message to which you > refer? If so, what do I do? Please tell me to RTFM if appropriate... Indeed it is. The error you're getting includes this: home/paule/autobuild/build-coot+rdkit-pre-release-gtk2-python/include/boost/python/detail/invoke.hpp:75:82: error: no match for call to '(const boost::python::detail::specify_a_return_value_policy_to_wrap_functions_returning<RDKit::ROMol*>) (RDKit::ROMol*)' (this error actually used to be somewhat more informative... they seem to have changed something) What it's telling you is that you need to specify a return_value_policy -- something that tells boost.python what to do about ownership of the pointer you return. There's an explanation here: http://www.boost.org/doc/libs/1_49_0/libs/python/doc/tutorial/doc/html/python/functions.html#python.call_policies some reference material here: http://www.boost.org/doc/libs/1_49_0/libs/python/doc/v2/return_value_policy.html or you could just do this: def("new_regularize", coot::new_regularize, return_value_policy<manage_new_object>()); That assumes that you want python to take over ownership of the returned molecule. > If/when we get this to work, I will try also passing a PyObject * (for > the target geometry description - that may not work - so I may also try > simply boosting my target geometry class - hmmm!) If you are going to want people to be able to make changes to that class from Python you'll probably need to wrap the class. If you just want to return an opaque pointer (so that you have access to the pointer from Python but can't do anything with it), then you can just use this: http://www.boost.org/doc/libs/1_49_0/libs/python/doc/v2/return_opaque_pointer.html Best, -greg ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Rdkit-devel mailing list Rdkit-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-devel
