Changes in src/bondgraph.cpp [d74077:952f38]

File:

• src/bondgraph.cpp (modified) (4 diffs)

src/bondgraph.cpp

@@ -14 +14 @@
 #include "bondgraph.hpp"
 #include "element.hpp"
-#include "info.hpp"
-#include "verbose.hpp"
-#include "log.hpp"
+#include "Helpers/Info.hpp"
+#include "Helpers/Verbose.hpp"
+#include "Helpers/Log.hpp"
 #include "molecule.hpp"
 #include "parser.hpp"
 #include "periodentafel.hpp"
-#include "vector.hpp"
+#include "LinearAlgebra/Vector.hpp"
 
 /** Constructor of class BondGraph.
@@ -128 +128 @@
 
   for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
-    if ((*iter)->getType()->CovalentRadius > max_distance)
-      max_distance = (*iter)->getType()->CovalentRadius;
+    if ((*iter)->type->CovalentRadius > max_distance)
+      max_distance = (*iter)->type->CovalentRadius;
   }
   max_distance *= 2.;
@@ -145 +145 @@
 void BondGraph::CovalentMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem)
 {
-  MinDistance = OtherWalker->getType()->CovalentRadius + Walker->getType()->CovalentRadius;
+  MinDistance = OtherWalker->type->CovalentRadius + Walker->type->CovalentRadius;
   MinDistance *= (IsAngstroem) ? 1. : 1. / AtomicLengthToAngstroem;
   MaxDistance = MinDistance + BONDTHRESHOLD;
@@ -166 +166 @@
     CovalentMinMaxDistance(Walker, OtherWalker, MinDistance, MaxDistance, IsAngstroem);
   } else {
-    MinDistance = GetBondLength(Walker->getType()->Z-1, OtherWalker->getType()->Z-1);
+    MinDistance = GetBondLength(Walker->type->Z-1, OtherWalker->type->Z-1);
     MinDistance *= (IsAngstroem) ? 1. : 1. / AtomicLengthToAngstroem;
     MaxDistance = MinDistance + BONDTHRESHOLD;