Changeset 169b24 for molecuilder

Timestamp:

May 8, 2008, 3:26:55 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

2b79c3

Parents:

ea84ed

Message:

new functions MoleculeLeafClass::AssignKeySetsToFragment() and MoleculeLeafClass::FillListOfLocalAtoms() and molecule::OutputListOfBonds(), Count() now const

File:

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

molecuilder/src/molecules.hpp ¶

@@ -365 +365 @@
   // Output routines.
   bool Output(ofstream *out);
+  void OutputListOfBonds(ofstream *out) const;
   bool OutputXYZ(ofstream *out) const;
   bool Checkout(ofstream *out) const;
@@ -411 +412 @@
   bool FillBondStructureFromReference(ofstream *out, molecule *reference, int &FragmentCounter, atom ***&ListOfLocalAtoms, bool FreeList = false);
   bool FillRootStackForSubgraphs(ofstream *out, KeyStack *&RootStack, int Order, int &FragmentCounter);
-  int Count();
+  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);
+  int Count() const;
 };