Changeset 3f805d for molecuilder/src/molecules.cpp

Timestamp:

Jul 28, 2008, 2:18:25 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

126934

Parents:

39651f

Message:

CyclicStructureAnalysis: BUGFIX - MinimumRingSize was not set correctly

• During BFS search from non-loop members to loops, Walker was pushed instead of Root at start of BFS
• if Backedge lead to a terminal hydrogen, this hydrogen ended up with AtomCount MinimumRingSize instead of correct one.

File:

• molecuilder/src/molecules.cpp (modified) (3 diffs)

molecuilder/src/molecules.cpp

@@ -1888 +1888 @@
       // walk through all and set MinimumRingSize
       Walker = Root;
+      MinimumRingSize[Walker->GetTrueFather()->nr] = RingSize;
       while (Walker != BackEdge->rightatom) {
         Walker = PredecessorList[Walker->nr];
@@ -1914 +1915 @@
       
       if (MinimumRingSize[Root->GetTrueFather()->nr] == AtomCount) { // check whether MinimumRingSize is set, if not BFS to next where it is
+        Walker = Root;
         ShortestPathList[Walker->nr] = 0;
         BFSStack->ClearStack();  // start with empty BFS stack
@@ -1920 +1922 @@
         //*out << Verbose(1) << "---------------------------------------------------------------------------------------------------------" << endl;
         OtherAtom = Walker;
-        while ((Walker != Root) && (OtherAtom != NULL)) {  // look for Root
+        while (OtherAtom != NULL) {  // look for Root
           Walker = BFSStack->PopFirst();
           //*out << Verbose(2) << "Current Walker is " << *Walker << ", we look for SP to Root " << *Root << "." << endl;
           for(int i=0;i<NumberOfBondsPerAtom[Walker->nr];i++) {
             Binder = ListOfBondsPerAtom[Walker->nr][i];
-            if (Binder != BackEdge) { // only walk along DFS spanning tree (otherwise we always find SP of one being backedge Binder)
+            if ((Binder != BackEdge) || (NumberOfBondsPerAtom[Walker->nr] == 1)) { // only walk along DFS spanning tree (otherwise we always find SP of 1 being backedge Binder), but terminal hydrogens may be connected via backedge, hence extra check
               OtherAtom = Binder->GetOtherAtom(Walker);
               //*out << Verbose(2) << "Current OtherAtom is: " << OtherAtom->Name << " for bond " << *Binder << "." << endl;