Context Navigation

rc9db50	ra2a2f7
205	205	runner != enditer; ++runner) {
206	206	const int No = (*runner).second.first;
207		const atom *Walker = mol->FindAtom(No);
	207	// const atom *Walker = mol->FindAtom(No);
208	208	LOG(2, "Root " << No << " is already below threshold (10^{" << Order <<"}: " << runner->first << ", setting entry " << No << " of Atom mask to false.");
209	209	AtomMask.setFalse(No);

src/Fragmentation/BondsPerShortestPath.cpp

-              rc9db50
+              ra2a2f7
   // In another picture, the bonds always contain a direction by rightatom being the one more distant from root and hence
   // naturally leftatom forming its predecessor, preventing the BFS"seeker" from continuing in the wrong direction.
   int AtomKeyNr = -1;
+//  int AtomKeyNr = -1;
   atom *Walker = NULL;
   atom *OtherWalker = NULL;
 …
       Walker = (*CurrentEdge)->rightatom;    // rightatom is always the one more distant
       Predecessor = (*CurrentEdge)->leftatom;    // ... and leftatom is predecessor
       AtomKeyNr = Walker->getNr();
+//      AtomKeyNr = Walker->getNr();
       LOG(1, "INFO: Current Walker is: " << *Walker << " with nr " << Walker->getNr() << " and SP of " << SP << ", with " << RemainingWalkers << " remaining walkers on this level.");
       // check for new sp level

-              rc9db50
+              ra2a2f7
   const enum HydrogenSaturation _saturation) :
   TotalGraph(_graph),
-  CurrentKeySet(TotalGraph.begin()),
   BondFragments(World::getPointer()),
   treatment(_treatment),
+  saturation(_saturation)
+  saturation(_saturation),
+  CurrentKeySet(TotalGraph.begin())
+{
+}

-              rc9db50
+              ra2a2f7
   Info FunctionInfo(__func__);
   std::vector<Graph*> *FragmentLowerOrdersList = NULL;
   int NumLevels = 0;
   int NumMolecules = 0;
   int TotalNumMolecules = 0;
+  size_t NumLevels = 0;
+//  size_t NumMolecules = 0;
+  size_t TotalNumMolecules = 0;
   int *NumMoleculesOfOrder = NULL;
   int Order = 0;
 …
       // output resulting number
       LOG(1, "INFO: Number of resulting KeySets is: " << NumMoleculesOfOrder[RootNr] << ".");
       if (NumMoleculesOfOrder[RootNr] != 0) {
         NumMolecules = 0;
+      }
+//      if (NumMoleculesOfOrder[RootNr] != 0) {
+//        NumMolecules = 0;
+//      }
       // now, we have completely filled each cell of FragmentLowerOrdersList[] for the current Walker->AdaptiveOrder
       //NumMoleculesOfOrder[Walker->AdaptiveOrder-1] = NumMolecules;
 …
+  }
   LOG(1, output.str());
+  return true;
 };

-              rc9db50
+              ra2a2f7
+}
 // we need to explicitly instantiate the serialization functions
 BOOST_CLASS_EXPORT_IMPLEMENT(FragmentEdge)
+//
+//// we need to explicitly instantiate the serialization functions
+//BOOST_CLASS_EXPORT_IMPLEMENT(FragmentEdge)

-              rc9db50
+              ra2a2f7
+}
 // we need to explicitly instantiate the serialization functions
 BOOST_CLASS_EXPORT_IMPLEMENT(FragmentNode)
+//
+//// we need to explicitly instantiate the serialization functions
+//BOOST_CLASS_EXPORT_IMPLEMENT(FragmentNode)

rc9db50	ra2a2f7
19	19	#include <boost/serialization/split_member.hpp>
20	20	#include <boost/serialization/vector.hpp>
	21	#include <boost/serialization/version.hpp>
21	22
22	23	#include <iosfwd>

-              rc9db50
+              ra2a2f7
+}
 // we need to explicitly instantiate the serialization functions
+BOOST_CLASS_EXPORT_IMPLEMENT(HomologyGraph)
+//
+//// we need to explicitly instantiate the serialization functions
+//BOOST_CLASS_EXPORT_IMPLEMENT(HomologyGraph)

-              rc9db50
+              ra2a2f7
 //  static bool Fragment::isPositionEqual(const position_t &a, const position_t &b);
+// we need to explicitly instantiate the serialization functions
+BOOST_CLASS_EXPORT_IMPLEMENT(Fragment)
+//
+//// we need to explicitly instantiate the serialization functions
+//BOOST_CLASS_EXPORT_IMPLEMENT(Fragment)
 /** Equality operator for two nuclei.

-              rc9db50
+              ra2a2f7
 #include <boost/serialization/access.hpp>
+#include <boost/serialization/map.hpp>
+#include <boost/serialization/split_member.hpp>
+#include <boost/serialization/version.hpp>
 #include "CodePatterns/Singleton.hpp"
 …
   // serialization
   template <typename Archive>
+  void serialize(Archive& ar, const unsigned int version)
+  void load(Archive& ar, const unsigned int version)
+  {
+    OBSERVE;
+    ar & ResultsType;
+    ar & keysets;
+    ar & forcekeysets;
+    ar & shortrangedata;
+    if (version > 0)
+      ar & cycles;
+    if (version > 1)
+      ar & summedshortrange;
+#ifdef HAVE_VMG
+    ar & longrangedata;
+#endif
+  }
+  template <typename Archive>
+  void save(Archive& ar, const unsigned int version) const
+  {
     ar & ResultsType;
 …
 #endif
+  }
+  BOOST_SERIALIZATION_SPLIT_MEMBER()
 };

rc9db50	ra2a2f7
16	16	#include <boost/serialization/access.hpp>
17	17	#include <boost/serialization/vector.hpp>
	18	#include <boost/serialization/version.hpp>
18	19
19	20	#include <iosfwd>

-              rc9db50
+              ra2a2f7
     for(IndexSet::const_iterator keyiter = (*iter).begin();
         keyiter != (*iter).end(); ++keyiter) {
       if (*keyiter != -1)
+      if (*keyiter != (size_t)-1)
         _AllIndices->insert((Index_t)*keyiter);
+    }
 …
     for(IndexSet::const_iterator keyiter = (*iter)->begin();
         keyiter != (*iter)->end(); ++keyiter) {
       if (*keyiter != -1)
+      if (*keyiter != (size_t)-1)
         _AllIndices->insert((Index_t)*keyiter);
+    }

-              rc9db50
+              ra2a2f7
+}
+// we need to explicitly instantiate the serialization functions
+BOOST_CLASS_EXPORT_IMPLEMENT(Fragment)
+// below is not needed as we have above static ZeroInstace instantiating the code
+//// we need to explicitly instantiate the serialization functions
+//BOOST_CLASS_EXPORT_IMPLEMENT(Fragment)

-              rc9db50
+              ra2a2f7
     const size_t othersubtractedsize = otherev.subtractedsamples.size();
     const size_t addedsize = ev->addedsamples.size();
     const size_t subtractedsize = ev->subtractedsamples.size();
+//    const size_t subtractedsize = ev->subtractedsamples.size();
     *ev -= otherev;
     // otherev did not change
 …
     const size_t othersubtractedsize = otherev.subtractedsamples.size();
     const size_t addedsize = ev->addedsamples.size();
     const size_t subtractedsize = ev->subtractedsamples.size();
+//    const size_t subtractedsize = ev->subtractedsamples.size();
     *ev -= otherev;
     // otherev did not change

-              rc9db50
+              ra2a2f7
   int StartNr = 0;
   int counter = 0;
   int NumLevels = 0;
+  size_t NumLevels = 0;
   atom *Walker = NULL;
 …
     ASSERT( NumLevels == FragmentLowerOrdersList[RootNr].size(),
         "CombineAllOrderListIntoOne() - differing size and NumLevels.");
     for(int i=0;i<NumLevels;i++) {
+    for(size_t i=0;i<NumLevels;i++) {
       if (FragmentLowerOrdersList[RootNr][i] != NULL) {
         FragmentList.InsertGraph((*FragmentLowerOrdersList[RootNr][i]), counter);

Note: See TracChangeset for help on using the changeset viewer.