> 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. 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
