Changeset a3ff7b2 for molecuilder/src/molecules.hpp

Timestamp:

May 8, 2008, 5:31:04 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

310b25

Parents:

461e93

Message:

molecule::CheckOrderAtSite() now interprets negative Orders as adaptive increase by parsing EnergyPerFragment.da
t

positive Order is global increase till all sites have at least this order, Order 0 means single global increase step, negative Order is the exponent in 10^{{-Order} to give the threshold value: ENERGYPERFRAGMENT is scanned in
to a map (sorted by values) and all fragments still above the threshold are taken into AtomMask for increase. Jo
iner has to write this file with (Root id of Fragment, energy contribution) pairs.}

File:

• molecuilder/src/molecules.hpp (modified) (3 diffs)

molecuilder/src/molecules.hpp

@@ -37 +37 @@
 #define KeyStack deque<int>
 #define KeySet set<int>
-#define Graph map<KeySet, pair<int, double>, KeyCompare >
-#define GraphPair pair<KeySet, pair<int, double> >
+#define NumberValuePair pair<int, double>
+#define Graph map<KeySet, NumberValuePair, KeyCompare >
+#define GraphPair pair<KeySet, NumberValuePair >
 #define KeySetTestPair pair<KeySet::iterator, bool>
 #define GraphTestPair pair<Graph::iterator, bool>
@@ -340 +341 @@
   /// Fragment molecule by two different approaches:
   void FragmentMolecule(ofstream *out, int Order, config *configuration);
-  bool CheckOrderAtSite(ofstream *out, int Order);
+  bool CheckOrderAtSite(ofstream *out, bool *AtomMask, Graph *GlobalKeySetList, int Order, char *path = NULL);
   bool StoreAdjacencyToFile(ofstream *out, char *path);
   bool CheckAdjacencyFileAgainstMolecule(ofstream *out, char *path, atom **ListOfAtoms);
@@ -412 +413 @@
   bool AddLeaf(molecule *ptr, MoleculeLeafClass *Previous);
   bool FillBondStructureFromReference(ofstream *out, molecule *reference, int &FragmentCounter, atom ***&ListOfLocalAtoms, bool FreeList = false);
-  bool FillRootStackForSubgraphs(ofstream *out, KeyStack *&RootStack, int Order, int &FragmentCounter);
+  bool FillRootStackForSubgraphs(ofstream *out, KeyStack *&RootStack, bool *AtomMask, int Order, int &FragmentCounter);
   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);