Changes in src/molecule_graph.cpp [59fff1:d103d3]

File:

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

src/molecule_graph.cpp

@@ -52 +52 @@
 bool molecule::FillBondStructureFromReference(const molecule * const reference, atom **&ListOfLocalAtoms, bool FreeList)
 {
-  bool status = true;
+  atom *OtherWalker = NULL;
+  atom *Father = NULL;
+  bool status = true;
+  int AtomNo;
 
   LOG(1, "Begin of FillBondStructureFromReference.");
@@ -68 +71 @@
 
 
-    for(molecule::iterator iter = begin(); iter != end(); ++iter) {
-      const atom * const Father = (*iter)->GetTrueFather();
-      const int AtomNo = Father->getNr(); // global id of the current walker
+    for(molecule::const_iterator iter = begin(); iter != end(); ++iter) {
+      Father = (*iter)->GetTrueFather();
+      AtomNo = Father->getNr(); // global id of the current walker
       const BondList& ListOfBonds = Father->getListOfBonds();
       for (BondList::const_iterator Runner = ListOfBonds.begin();
           Runner != ListOfBonds.end();
           ++Runner) {
-        atom * const OtherAtom = (*Runner)->GetOtherAtom((*iter)->GetTrueFather());
-        atom * const OtherWalker = ListOfLocalAtoms[OtherAtom->getNr()]; // local copy of current bond partner of walker
+        OtherWalker = ListOfLocalAtoms[(*Runner)->GetOtherAtom((*iter)->GetTrueFather())->getNr()]; // local copy of current bond partner of walker
         if (OtherWalker != NULL) {
           if (OtherWalker->getNr() > (*iter)->getNr())
             AddBond((*iter), OtherWalker, (*Runner)->BondDegree);
         } else {
-          LOG(1, "OtherWalker = ListOfLocalAtoms[" << OtherAtom->getNr() << "] is NULL!");
+          LOG(1, "OtherWalker = ListOfLocalAtoms[" << (*Runner)->GetOtherAtom((*iter)->GetTrueFather())->getNr() << "] is NULL!");
           status = false;
         }
@@ -152 +154 @@
   if (AdjacencyFile.good()) {
     AdjacencyFile << "m\tn" << endl;
-    for_each(begin(),end(),bind2nd(mem_fun(&atom::OutputAdjacency),&AdjacencyFile));
+    for_each(atoms.begin(),atoms.end(),bind2nd(mem_fun(&atom::OutputAdjacency),&AdjacencyFile));
     AdjacencyFile.close();
     LOG(1, "\t... done.");
@@ -184 +186 @@
   if (BondFile.good()) {
     BondFile << "m\tn" << endl;
-    for_each(begin(),end(),bind2nd(mem_fun(&atom::OutputBonds),&BondFile));
+    for_each(atoms.begin(),atoms.end(),bind2nd(mem_fun(&atom::OutputBonds),&BondFile));
     BondFile.close();
     LOG(1, "\t... done.");