Changeset 115bf4 for molecuilder/src/molecules.hpp

Timestamp:

May 5, 2008, 4:19:05 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

8449ed

Parents:

38fc0d

Message:

ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments structure is now in BOSSANOVA

ForcesFile is again written, as we need it for the hydrogen not coming saturation (forces!)
TEFactors are back, as despite my notion they are needed in the evaluation
UniqueFragments structure is shifted from PowerSetGenerator to FragmentBOSSANOVA. Actually only for the labels - however, the if was changed to test the real indices (which are also always the same, which is better for adaptive runs) - but might be more useful there still.
analyzer and joiner again parse indices.

File:

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

molecuilder/src/molecules.hpp

@@ -525 +525 @@
   bool ParseOrderAtSiteFromFile(ofstream *out, char *path);
   bool StoreOrderAtSiteFile(ofstream *out, char *path);
-  bool ParseKeySetFile(ofstream *out, char *filename, atom **ListOfAtoms, MoleculeListClass *&FragmentList, bool IsAngstroem);
+  bool ParseKeySetFile(ofstream *out, char *filename, Graph *&FragmentList, bool IsAngstroem);
+  bool StoreKeySetFile(ofstream *out, Graph &KeySetList, char *path);
+  bool StoreForcesFile(ofstream *out, MoleculeListClass *BondFragments, char *path, int *SortIndex);
   bool ScanBufferIntoKeySet(ofstream *out, char *buffer, KeySet &CurrentSet);
   void BreadthFirstSearchAdd(ofstream *out, molecule *Mol, atom **&AddedAtomList, bond **&AddedBondList, atom *Root, bond *Bond, int BondOrder, bool IsAngstroem);
   /// -# BOSSANOVA
-  Graph * FragmentBOSSANOVA(ofstream *out, KeyStack &RootStack);
-        int PowerSetGenerator(ofstream *out, int Order, Graph *ReturnKeySets, KeySet RestrictedKeySet, int RootKeyNr);
+  void FragmentBOSSANOVA(ofstream *out, Graph *&FragmentList, KeyStack &RootStack);
+        int PowerSetGenerator(ofstream *out, int Order, struct UniqueFragments &FragmentSearch, KeySet RestrictedKeySet);
   bool BuildInducedSubgraph(ofstream *out, const molecule *Father);
   molecule * StoreFragmentFromKeySet(ofstream *out, KeySet &Leaflet, bool IsAngstroem);
@@ -563 +565 @@
 
   /// Output configs.
+  bool StoreForcesFile(ofstream *out, char *path, int *SortIndex);
   bool OutputConfigForListOfFragments(ofstream *out, config *configuration, int *SortIndex);
   void Output(ofstream *out);