diff --git a/modules/conop/src/conop.cc b/modules/conop/src/conop.cc index 30e7b2f9b0c30a52be79bb1f3880472dd56acff2..e634b6a7386159b0d0dba1895a44526b9acbcc89 100644 --- a/modules/conop/src/conop.cc +++ b/modules/conop/src/conop.cc @@ -39,21 +39,34 @@ Conopology::Conopology(): { builder_map_["HEURISTIC"]=BuilderP(new HeuristicBuilder()); builder_map_["DEFAULT"]=builder_map_["HEURISTIC"]; + ele_rad_map_["H"] = 1.09; + ele_rad_map_["C"] = 1.75; ele_rad_map_["N"] = 1.55; ele_rad_map_["O"] = 1.52; ele_rad_map_["F"] = 1.47; + ele_rad_map_["Na"] = 2.27; ele_rad_map_["Mg"] = 1.73; + ele_rad_map_["Si"] = 2.10; ele_rad_map_["P"] = 1.80; ele_rad_map_["S"] = 1.80; ele_rad_map_["Cl"] = 1.75; + ele_rad_map_["K"] = 2.75; ele_rad_map_["Ca"] = 2.00; + ele_rad_map_["Mn"] = 2.00; + ele_rad_map_["Fe"] = 2.00; + ele_rad_map_["Co"] = 2.00; + ele_rad_map_["Ni"] = 1.63; + ele_rad_map_["Cu"] = 1.40; + ele_rad_map_["Zn"] = 1.39; ele_rad_map_["Br"] = 1.85; + ele_rad_map_["I"] = 1.98; + // Element masses according to IUPAC standards // see http://www.chem.qmul.ac.uk/iupac/AtWt/ ele_mass_map_["H"] = 1.00794;