Changeset 08fd83

Timestamp:

May 8, 2008, 12:45:52 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

84e88a

Parents:

7b80a5

Message:

MoleculeLeafClass::FillRootStackForSubgraphs used to remove filling of root stack (abstraction)

File:

• molecuilder/src/molecules.cpp (modified) (1 diff)

molecuilder/src/molecules.cpp

@@ -2217 +2217 @@
     *out << Verbose(0) << "Bond order " << Order << " greater than or equal to Minimum Ring size of " << MinimumRingSize << " found is not allowed." << endl;
   } else {
-    FragmentList = (Graph **) Malloc(sizeof(Graph *)*FragmentCounter, "molecule::FragmentMolecule - **BondFragments");
+    FragmentList = (Graph **) Malloc(sizeof(Graph *)*Subgraphs->next->Count(), "molecule::FragmentMolecule - **BondFragments");
     
     // ===== 6a. fill RootStack for each subgraph (second adaptivity check) ===== 
     // NOTE: (keep this extern of following while loop, as lateron we may here look for which site to add to which subgraph)
     // fill the root stack
-    KeyStack RootStack[FragmentCounter];
-
-    if (Order == -1) {  // means we want to increase order adaptively
-      cerr << "Adaptive chosing of sites not yet implemented!" << endl;
-    } else {  // means we just want to increase it at every site by one
-      FragmentCounter = 0;
-      MolecularWalker = Subgraphs;
-      // count subgraphs and allocate fragments
-      while (MolecularWalker->next != NULL) {
-        MolecularWalker = MolecularWalker->next;
-        // find first root candidates  
-        RootStack[FragmentCounter].clear();  
-        Walker = MolecularWalker->Leaf->start;
-        while (Walker->next != MolecularWalker->Leaf->end) { // go through all (non-hydrogen) atoms
-          Walker = Walker->next;
-      #ifdef ADDHYDROGEN
-          if (Walker->type->Z != 1) // skip hydrogen
-      #endif
-            if (Walker->GetTrueFather()->AdaptiveOrder < Order) // only if Order is still greater
-              RootStack[FragmentCounter].push_front(Walker->nr);
-        }
-        FragmentCounter++;
-      }
-    }
+    KeyStack *RootStack = new KeyStack[Subgraphs->next->Count()];
+    Subgraphs->next->FillRootStackForSubgraphs(out, RootStack, Order, (FragmentCounter = 0));
 
    // ===== 6b. assign each keyset to its respective subgraph =====