> On Jul 10, 2017, at 8:17 PM, Geoffrey Hutchison <geoff.hutchi...@gmail.com> > wrote: > >> What I need is to read and store all the charge types. >> My concern is that if I add this feature, how it will affect other parts of >> the code or other tools, other places that the partial charges are used to >> calculate energy, for example. > > Partial charges are not used to calculate energy. > > You're correct that at the moment, OB only has one mechanism to store atomic > partial charges, albeit several charge model calculation methods. > > My suggestion is to add another generic data type, either at the OBMol level > or the OBAtom level. (I'd probably go with OBMol) > > OBPartialChargeList - then have an std::map of std::vector<float> that stores > named sets of partial charges.
Thanks for your comment. Your suggestion seems to work. I was thinking about the OBAtom level by defining a PartialCharge object that has two attributes: the model of the charge and the value, then OBAtom will have a vector of the PartialCharge object like this std::vector<PartialCharge> _pcharge Best, Mohammad > > Does that make sense? > > -Geoff ------------------------------------------------------------------------------ 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
