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
