The bug fixes sound great, particularly support for occupancy. Can you submit a pull request to the openbabel/openbabel repository?
https://help.github.com/articles/creating-a-pull-request Thanks very much, -Geoff On Jul 25, 2013, at 6:44 AM, Kirill Okhotnikov wrote: > Dear OpenBabel Developers, > > I want to contribute some bug fixes for the openbabel project. The code > you can find in a fork https://github.com/orex/openbabel > > cifformat.cpp > 1) cif format write bug: No atoms output if "_atom_site_label" data exists. > 2) cif format read bug: "atom_site_occupancy" was not read. > 3) Add new functionality to store occupation in cif format. > > generic.cpp/.h > > 1) Partial occupancy was not treated correctly in FillUnitCell. Fixed. > 2) Clone method added to OBPairTemplate. > > Best regards, > Kirill Okhotnikov. > > > ------------------------------------------------------------------------------ > See everything from the browser to the database with AppDynamics > Get end-to-end visibility with application monitoring from AppDynamics > Isolate bottlenecks and diagnose root cause in seconds. > Start your free trial of AppDynamics Pro today! > http://pubads.g.doubleclick.net/gampad/clk?id=48808831&iu=/4140/ostg.clktrk > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel ------------------------------------------------------------------------------ See everything from the browser to the database with AppDynamics Get end-to-end visibility with application monitoring from AppDynamics Isolate bottlenecks and diagnose root cause in seconds. Start your free trial of AppDynamics Pro today! http://pubads.g.doubleclick.net/gampad/clk?id=48808831&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
