Changes in src/bondgraph.cpp [244a84:a67d19]

File:

• src/bondgraph.cpp (modified) (7 diffs)

src/bondgraph.cpp

@@ -9 +9 @@
 
 #include "atom.hpp"
+#include "bond.hpp"
 #include "bondgraph.hpp"
 #include "element.hpp"
@@ -49 +50 @@
   // allocate MatrixContainer
   if (BondLengthMatrix != NULL) {
-    Log() << Verbose(1) << "MatrixContainer for Bond length already present, removing." << endl;
+    DoLog(1) && (Log() << Verbose(1) << "MatrixContainer for Bond length already present, removing." << endl);
     delete(BondLengthMatrix);
   }
@@ -55 +56 @@
 
   // parse in matrix
-  if (status = TempContainer->ParseMatrix(filename.c_str(), 0, 1, 0)) {
-    Log() << Verbose(1) << "Parsing bond length matrix successful." << endl;
+  if ((status = TempContainer->ParseMatrix(filename.c_str(), 0, 1, 0))) {
+    DoLog(1) && (Log() << Verbose(1) << "Parsing bond length matrix successful." << endl);
   } else {
-    eLog() << Verbose(1) << "Parsing bond length matrix failed." << endl;
+    DoeLog(1) && (eLog()<< Verbose(1) << "Parsing bond length matrix failed." << endl);
   }
 
@@ -86 +87 @@
 bool BondGraph::ConstructBondGraph(molecule * const mol)
 {
-  bool status = true;
+  Info FunctionInfo(__func__);
+bool status = true;
 
   if (mol->start->next == mol->end) // only construct if molecule is not empty
@@ -119 +121 @@
 double BondGraph::SetMaxDistanceToMaxOfCovalentRadii(const molecule * const mol)
 {
+  Info FunctionInfo(__func__);
   max_distance = 0.;
 
@@ -159 +162 @@
 {
   if (BondLengthMatrix == NULL) {// safety measure if no matrix has been parsed yet
-    eLog() << Verbose(2) << "BondLengthMatrixMinMaxDistance() called without having parsed the bond length matrix yet!" << endl;
+    DoeLog(2) && (eLog()<< Verbose(2) << "BondLengthMatrixMinMaxDistance() called without having parsed the bond length matrix yet!" << endl);
     CovalentMinMaxDistance(Walker, OtherWalker, MinDistance, MaxDistance, IsAngstroem);
   } else {
@@ -168 +171 @@
   }
 };
-