Changeset 9c3496 for molecuilder/src/molecules.hpp

Timestamp:

May 8, 2008, 12:04:42 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

255d13

Parents:

b8eb3a

Message:

new function molecule::CheckOrderAtSite and molecule::FragmentMolecule() abstractized

molecule::CheckOrderAtSite() just checks a given order against atom:AdaptiveOrder and whether there's still something to do for the fragmentation.
MoleculeLeafClass::FillBondStructureFromReference, CreateFatherLookupTable, along with the molecule::CheckOrderAtSite are used to make the structure of molecule::FragmentMolecule clearer

File:

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

molecuilder/src/molecules.hpp

@@ -340 +340 @@
   /// Fragment molecule by two different approaches:
   void FragmentMolecule(ofstream *out, int Order, config *configuration);
+  void CheckOrderAtSite(ofstream *out, bool &FragmentationToDo, int Order);
   bool StoreAdjacencyToFile(ofstream *out, char *path);
   bool CheckAdjacencyFileAgainstMolecule(ofstream *out, char *path, atom **ListOfAtoms);
@@ -408 +409 @@
 
   bool AddLeaf(molecule *ptr, MoleculeLeafClass *Previous);
+  bool FillBondStructureFromReference(ofstream *out, molecule *reference, int &FragmentCounter, atom ***&ListOfLocalAtoms, bool FreeList = false);
 };