Changeset 2614f83 for molecuilder/src/molecules.hpp

Timestamp:

Apr 28, 2008, 9:22:38 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

34d37c

Parents:

bd8439

Message:

FragmentMolecule(): Adjacency store/check and parsing of KeySetFile incorporated

• StoreFragmentFromKey_S_et() renamed
• StoreFragmentFromKeySet() now does not get whole config structure as parameter but only needed IsAngstroem value
• two new functions: ScanBufferIntoKeySet() - scans a text line of numbers into a KeySet deque ParseKeySetFile() - parses a file of the above lines, fills each into a KeySet and spills out fragment molecules by calling StoreFragmentFromKeySet()
• FragmentMolecule(): Adjacency file written, read and checked if it matches the just created bond structure. If so, then we don't fragment again but parse the KeySetFile and reconstruct fragments thereby.

File:

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

molecuilder/src/molecules.hpp ¶

@@ -520 +520 @@
   /// Fragment molecule by two different approaches:
   void FragmentMolecule(ofstream *out, int BottomUpOrder, int TopDownOrder, enum BondOrderScheme Scheme, config *configuration, enum CutCyclicBond CutCyclic);
+  bool molecule::ParseKeySetFile(ofstream *out, char *filename, atom **ListOfAtoms, MoleculeListClass *&FragmentList, bool IsAngstroem);
+  bool molecule::ScanBufferIntoKeySet(ofstream *out, char *buffer, KeySet &CurrentSet);
   MoleculeListClass * GetAtomicFragments(ofstream *out, int NumberOfTopAtoms, bool IsAngstroem, double factor, enum CutCyclicBond CutCyclic);
   void BreadthFirstSearchAdd(ofstream *out, molecule *Mol, atom **&AddedAtomList, bond **&AddedBondList, atom *Root, bond *Bond, int BondOrder, bool IsAngstroem, enum CutCyclicBond CutCyclic);
@@ -531 +533 @@
         int CreateListOfUniqueFragmentsOfOrder(ofstream *out, int Order, Graph *ListOfGraph, KeySet Fragment, double TEFactor, config *configuration);
   bool BuildInducedSubgraph(ofstream *out, const molecule *Father);
-  molecule * StoreFragmentFromKeyset(ofstream *&out, KeySet &Leaflet, config *&configuration);
+  molecule * StoreFragmentFromKeySet(ofstream *out, KeySet &Leaflet, bool IsAngstroem);
   void SPFragmentGenerator(ofstream *out, struct UniqueFragments *FragmentSearch, int RootDistance, bond **BondsSet, int SetDimension, int SubOrder);
   int LookForRemovalCandidate(ofstream *&out, KeySet *&Leaf, int *&ShortestPathList);