Changes in src/Actions/FragmentationAction/SubgraphDissectionAction.cpp [952f38:bf3817]

File:

• src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified) (2 diffs)

src/Actions/FragmentationAction/SubgraphDissectionAction.cpp

@@ -6 +6 @@
  */
 
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
 #include "Helpers/MemDebug.hpp"
 
 #include "Actions/FragmentationAction/SubgraphDissectionAction.hpp"
 #include "Actions/ActionRegistry.hpp"
+#include "Descriptors/MoleculeDescriptor.hpp"
+
 #include "atom.hpp"
+#include "bond.hpp"
+#include "bondgraph.hpp"
 #include "config.hpp"
 #include "Helpers/Log.hpp"
 #include "molecule.hpp"
-#include "Descriptors/MoleculeDescriptor.hpp"
 #include "stackclass.hpp"
 #include "World.hpp"
@@ -53 +61 @@
   // @TODO rather do the dissection afterwards
   MoleculeListClass *molecules = World::getInstance().getMolecules();
-  molecules->DissectMoleculeIntoConnectedSubgraphs(World::getInstance().getPeriode(), World::getInstance().getConfig());
+  config * const configuration = World::getInstance().getConfig();
+
+  // 0a. remove all present molecules
+  vector<molecule *> allmolecules = World::getInstance().getAllMolecules();
+  for (vector<molecule *>::iterator MolRunner = allmolecules.begin(); MolRunner != allmolecules.end(); ++MolRunner) {
+    molecules->erase(*MolRunner);
+    World::getInstance().destroyMolecule(*MolRunner);
+  }
+
+  // 0b. remove all bonds and construct a molecule with all atoms
+  molecule *mol = World::getInstance().createMolecule();
+  vector <atom *> allatoms = World::getInstance().getAllAtoms();
+  for(vector<atom *>::iterator AtomRunner = allatoms.begin(); AtomRunner != allatoms.end(); ++AtomRunner) {
+    for(BondList::iterator BondRunner = (*AtomRunner)->ListOfBonds.begin(); !(*AtomRunner)->ListOfBonds.empty(); BondRunner = (*AtomRunner)->ListOfBonds.begin())
+      delete(*BondRunner);
+    mol->AddAtom(*AtomRunner);
+  }
+
+  // 1. create the bond structure of the single molecule
+  if (configuration->BG != NULL) {
+    if (!configuration->BG->ConstructBondGraph(mol)) {
+      World::getInstance().destroyMolecule(mol);
+      DoeLog(1) && (eLog()<< Verbose(1) << "There are no bonds." << endl);
+      return Action::failure;
+    }
+  } else {
+    DoeLog(1) && (eLog()<< Verbose(1) << "There is no BondGraph class present to create bonds." << endl);
+    return Action::failure;
+  }
+
+  // 2. scan for connected subgraphs
+  MoleculeLeafClass *Subgraphs = NULL;      // list of subgraphs from DFS analysis
+  class StackClass<bond *> *BackEdgeStack = NULL;
+  Subgraphs = mol->DepthFirstSearchAnalysis(BackEdgeStack);
+  delete(BackEdgeStack);
+  if ((Subgraphs == NULL) || (Subgraphs->next == NULL)) {
+    World::getInstance().destroyMolecule(mol);
+    DoeLog(1) && (eLog()<< Verbose(1) << "There are no atoms." << endl);
+    return Action::failure;
+  }
+
+  // 3. dissect (the following construct is needed to have the atoms not in the order of the DFS, but in
+  // the original one as parsed in)
+  // TODO: Optimize this, when molecules just contain pointer list of global atoms!
+
+  // 4a. create array of molecules to fill
+  const int MolCount = Subgraphs->next->Count();
+  char number[MAXSTRINGSIZE];
+  molecule **moleculelist = new molecule *[MolCount];
+  MoleculeLeafClass *MolecularWalker = Subgraphs;
+  for (int i=0;i<MolCount;i++) {
+    MolecularWalker = MolecularWalker->next;
+    moleculelist[i] = World::getInstance().createMolecule();
+    moleculelist[i]->ActiveFlag = true;
+    strncpy(moleculelist[i]->name, mol->name, MAXSTRINGSIZE);
+    if (MolCount > 1) {
+      sprintf(number, "-%d", i+1);
+      strncat(moleculelist[i]->name, number, MAXSTRINGSIZE - strlen(mol->name) - 1);
+    }
+    DoLog(1) && (Log() << Verbose(1) << "MolName is " << moleculelist[i]->name << ", id is " << moleculelist[i]->getId() << endl);
+    for (molecule::iterator iter = MolecularWalker->Leaf->begin(); iter != MolecularWalker->Leaf->end(); ++iter) {
+      DoLog(1) && (Log() << Verbose(1) << **iter << endl);
+    }
+    molecules->insert(moleculelist[i]);
+  }
+
+  // 4b. create and fill map of which atom is associated to which connected molecule (note, counting starts at 1)
+  int FragmentCounter = 0;
+  map<int, atom *> AtomToFragmentMap;
+  MolecularWalker = Subgraphs;
+  while (MolecularWalker->next != NULL) {
+    MolecularWalker = MolecularWalker->next;
+    for (molecule::iterator iter = MolecularWalker->Leaf->begin(); !MolecularWalker->Leaf->empty(); iter = MolecularWalker->Leaf->begin()) {
+      atom * Walker = *iter;
+      DoLog(1) && (Log() << Verbose(1) << "Re-linking " << Walker << "..." << endl);
+      MolecularWalker->Leaf->erase(iter);
+      moleculelist[FragmentCounter]->AddAtom(Walker);    // counting starts at 1
+    }
+    FragmentCounter++;
+  }
+  // TODO: When DepthFirstSearchAnalysis does not use AddCopyAtom() anymore, we don't need to delete all original atoms.
+  // 4d. destroy the original molecule
+  for (molecule::iterator AtomRunner = mol->begin(); !mol->empty(); AtomRunner = mol->begin())
+    World::getInstance().destroyAtom(*AtomRunner);
+  World::getInstance().destroyMolecule(mol);
+
+  // 4d. we don't need to redo bonds, as they are connected subgraphs and still maintain their ListOfBonds, but we have to remove them from first..last list
+  // TODO: check whether this is really not needed anymore
+  // 4e. free Leafs
+  MolecularWalker = Subgraphs;
+  while (MolecularWalker->next != NULL) {
+    MolecularWalker = MolecularWalker->next;
+    delete(MolecularWalker->previous);
+  }
+  delete(MolecularWalker);
+  delete[](moleculelist);
+  DoLog(1) && (Log() << Verbose(1) << "I scanned " << FragmentCounter << " molecules." << endl);
+
   return Action::success;
 }