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;
--
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