Dear Geoff, Regarding "Store multiple partial charge models #1740”:
Below is one of our old emails about storing different partial charges. That is the reason I added the charges to OBMol rather than OBAtom. Maybe, I misunderstood your email. Here, I concluded that you recommend to add partial charges to OBMol as generic data. Please let me know if I misunderstood you. To clean up the patch, as I messed it up long time ago, I will make a new fork and then will make a separate branch per change. Cheers, Mohammad > 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. > > 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
