Changes in src/bondgraph.cpp [97b825:83f176]

File:

• src/bondgraph.cpp (modified) (5 diffs)

src/bondgraph.cpp ¶

@@ +1 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
 /*
  * bondgraph.cpp
@@ -5 +12 @@
  *      Author: heber
  */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
 
 #include "Helpers/MemDebug.hpp"
@@ -132 +144 @@
 
   for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
-    if ((*iter)->getType()->CovalentRadius > max_distance)
-      max_distance = (*iter)->getType()->CovalentRadius;
+    if ((*iter)->getType()->getCovalentRadius() > max_distance)
+      max_distance = (*iter)->getType()->getCovalentRadius();
   }
   max_distance *= 2.;
@@ -149 +161 @@
 void BondGraph::CovalentMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem)
 {
-  MinDistance = OtherWalker->getType()->CovalentRadius + Walker->getType()->CovalentRadius;
+  MinDistance = OtherWalker->getType()->getCovalentRadius() + Walker->getType()->getCovalentRadius();
   MinDistance *= (IsAngstroem) ? 1. : 1. / AtomicLengthToAngstroem;
   MaxDistance = MinDistance + BondThreshold;
@@ -170 +182 @@
     CovalentMinMaxDistance(Walker, OtherWalker, MinDistance, MaxDistance, IsAngstroem);
   } else {
-    MinDistance = GetBondLength(Walker->getType()->Z-1, OtherWalker->getType()->Z-1);
+    MinDistance = GetBondLength(Walker->getType()->getAtomicNumber()-1, OtherWalker->getType()->getAtomicNumber()-1);
     MinDistance *= (IsAngstroem) ? 1. : 1. / AtomicLengthToAngstroem;
     MaxDistance = MinDistance + BondThreshold;