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

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
@@ -12 +5 @@
  *      Author: heber
  */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
 
 #include "Helpers/MemDebug.hpp"
@@ -144 +132 @@
 
   for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
-    if ((*iter)->getType()->getCovalentRadius() > max_distance)
-      max_distance = (*iter)->getType()->getCovalentRadius();
+    if ((*iter)->getType()->CovalentRadius > max_distance)
+      max_distance = (*iter)->getType()->CovalentRadius;
   }
   max_distance *= 2.;
@@ -161 +149 @@
 void BondGraph::CovalentMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem)
 {
-  MinDistance = OtherWalker->getType()->getCovalentRadius() + Walker->getType()->getCovalentRadius();
+  MinDistance = OtherWalker->getType()->CovalentRadius + Walker->getType()->CovalentRadius;
   MinDistance *= (IsAngstroem) ? 1. : 1. / AtomicLengthToAngstroem;
   MaxDistance = MinDistance + BondThreshold;
@@ -182 +170 @@
     CovalentMinMaxDistance(Walker, OtherWalker, MinDistance, MaxDistance, IsAngstroem);
   } else {
-    MinDistance = GetBondLength(Walker->getType()->getAtomicNumber()-1, OtherWalker->getType()->getAtomicNumber()-1);
+    MinDistance = GetBondLength(Walker->getType()->Z-1, OtherWalker->getType()->Z-1);
     MinDistance *= (IsAngstroem) ? 1. : 1. / AtomicLengthToAngstroem;
     MaxDistance = MinDistance + BondThreshold;