From f78195d1a0164bd2de959487c4a2883af1aaf28e Mon Sep 17 00:00:00 2001 From: tobias <tobias@5a81b35b-ba03-0410-adc8-b2c5c5119f08> Date: Mon, 26 Apr 2010 14:13:38 +0000 Subject: [PATCH] added vdw radii for additional elements git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2116 5a81b35b-ba03-0410-adc8-b2c5c5119f08 --- modules/conop/src/conop.cc | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/modules/conop/src/conop.cc b/modules/conop/src/conop.cc index 30e7b2f9b..e634b6a73 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; -- GitLab