Changeset 04c868 for molecuilder/src/molecules.cpp

Timestamp:

Aug 18, 2008, 9:02:34 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

8c3747

Parents:

644ba1

Message:

tiny comments and docu update for FragmentMolecule()

File:

• molecuilder/src/molecules.cpp (modified) (2 diffs)

molecuilder/src/molecules.cpp

@@ -2845 +2845 @@
  * \param Order up to how many neighbouring bonds a fragment contains in BondOrderScheme::BottumUp scheme
  * \param *configuration configuration for writing config files for each fragment
+ * \return 1 - continue, 2 - stop (no fragmentation occured)
  */
 int molecule::FragmentMolecule(ofstream *out, int Order, config *configuration)
@@ -2901 +2902 @@
   Subgraphs->next->AssignKeySetsToFragment(out, this, ParsedFragmentList, ListOfLocalAtoms, FragmentList, (FragmentCounter = 0), false);
 
+  // ===== 6b. prepare and go into the adaptive (Order<0), single-step (Order==0) or incremental (Order>0) cycle
   KeyStack *RootStack = new KeyStack[Subgraphs->next->Count()];
   AtomMask = new bool[AtomCount+1];