Changeset 2b79c3 for molecuilder

Timestamp:

May 8, 2008, 3:39:36 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

d88597

Parents:

169b24

Message:

new function MoleculeLeafClass::TranslateIndicesToGlobalIDs() used in molecule::FragmentMolecule()

MoleculeLeafClass::TranslateIndicesToGlobalIDs() abstractizes translation of local atom::nr returned by BOSSANOVA per fragment into one list of global indices that can be used to store fragment configs and globally valid keyset file

Location:

molecuilder/src

Files:

• moleculelist.cpp (modified) (1 diff)
• molecules.cpp (modified) (1 diff)
• molecules.hpp (modified) (1 diff)

molecuilder/src/moleculelist.cpp

@@ -540 +540 @@
 };
 
+/** Translate list into global numbers (i.e. ones that are valid in "this" molecule, not in MolecularWalker->Leaf)
+ * \param *out output stream for debugging
+ * \param **FragmentList Graph with local numbers per fragment
+ * \param &FragmentCounter counts the fragments as we move along the list
+ * \param &TotalNumberOfKeySets global key set counter
+ * \param &TotalGraph Graph to be filled with global numbers
+ */ 
+void MoleculeLeafClass::TranslateIndicesToGlobalIDs(ofstream *out, Graph **FragmentList, int &FragmentCounter, int &TotalNumberOfKeySets, Graph &TotalGraph)
+{
+  KeySet *TempSet = new KeySet;
+  for(Graph::iterator runner = FragmentList[FragmentCounter]->begin(); runner != FragmentList[FragmentCounter]->end(); runner++) {
+    for(KeySet::iterator sprinter = (*runner).first.begin(); sprinter != (*runner).first.end(); sprinter++)
+      TempSet->insert((Leaf->FindAtom(*sprinter))->GetTrueFather()->nr);
+    TotalGraph.insert(GraphPair(*TempSet, pair<int,double>(TotalNumberOfKeySets++, (*runner).second.second)));
+    TempSet->clear();
+  }
+  delete(TempSet);
+  if (next != NULL)
+    next->TranslateIndicesToGlobalIDs(out, FragmentList, ++FragmentCounter, TotalNumberOfKeySets, TotalGraph);
+  FragmentCounter--;
+};
+
 /** Simply counts the number of items in the list, from given MoleculeLeafClass.
  * \return number of items

molecuilder/src/molecules.cpp

@@ -2273 +2273 @@
 
   // ===== 8a. translate list into global numbers (i.e. ones that are valid in "this" molecule, not in MolecularWalker->Leaf)
-  MolecularWalker = Subgraphs;
-  FragmentCounter = 0;
-  while (MolecularWalker->next != NULL) {
-    MolecularWalker = MolecularWalker->next;
-    KeySet *TempSet = new KeySet;
-    for(Graph::iterator runner = FragmentList[FragmentCounter]->begin(); runner != FragmentList[FragmentCounter]->end(); runner++) {
-      for(KeySet::iterator sprinter = (*runner).first.begin(); sprinter != (*runner).first.end(); sprinter++)
-        TempSet->insert((MolecularWalker->Leaf->FindAtom(*sprinter))->GetTrueFather()->nr);
-      TotalGraph.insert(GraphPair(*TempSet, pair<int,double>(TotalNumberOfKeySets++, (*runner).second.second)));
-      TempSet->clear();
-    }
-    delete(TempSet);
-    delete(FragmentList[FragmentCounter]);
-    FragmentCounter++;
-  }
-  Free((void **)&FragmentList, "molecule::FragmentMolecule - **FragmentList");
+  Subgraphs->next->TranslateIndicesToGlobalIDs(out, FragmentList, (FragmentCounter = 0), TotalNumberOfKeySets, TotalGraph);
+  
   // free subgraph memory again
   delete(ParsedFragmentList);
+  FragmentCounter = 0;
   if (Subgraphs != NULL) {
     while (Subgraphs->next != NULL) {
       Subgraphs = Subgraphs->next;
+      delete(FragmentList[FragmentCounter++]);
       delete(Subgraphs->previous);
     }
     delete(Subgraphs);
   }
+  Free((void **)&FragmentList, "molecule::FragmentMolecule - **FragmentList");
 
   // ===== 8b. gather keyset lists (graphs) from all subgraphs and transform into MoleculeListClass =====

molecuilder/src/molecules.hpp

@@ -414 +414 @@
   bool AssignKeySetsToFragment(ofstream *out, molecule *reference, Graph *KeySetList, atom ***&ListOfLocalAtoms, Graph **&FragmentList, int &FragmentCounter, bool FreeList = false);
   bool FillListOfLocalAtoms(ofstream *out, atom ***&ListOfLocalAtoms, int &FragmentCounter, int GlobalAtomCount, bool &FreeList);
+  void TranslateIndicesToGlobalIDs(ofstream *out, Graph **FragmentList, int &FragmentCounter, int &TotalNumberOfKeySets, Graph &TotalGraph);
   int Count() const;
 };