Changeset fe0cb8 for src/Graph/CyclicStructureAnalysis.cpp

Timestamp:

Oct 14, 2013, 11:42:03 PM (12 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

adb51ab

Parents:

8dbcaf

git-author:

Frederik Heber <heber@…> (09/25/13 08:49:20)

git-committer:

Frederik Heber <heber@…> (10/14/13 23:42:03)

Message:

Added option DoCyclesFull to FragmentationAction.

• FIX: Fragmentation::Fragmentation() has no need for a ref to DFS anymore.
• DFS in FragmentationAction is now used for Cycle detection only.
• CyclicStructureAnalysis::RetrieveCycleMembers() also fills internal vector with all found cycles (as KeySet's), with a getter.

File:

• src/Graph/CyclicStructureAnalysis.cpp (modified) (2 diffs)

src/Graph/CyclicStructureAnalysis.cpp

@@ -208 +208 @@
     Root->GetTrueFather()->IsCyclic = true;
 
-    std::stringstream output;
-    output << "Found ring contains: ";
-    Walker = Root;
-    while (Walker != BackEdge->rightatom) {
-      output << Walker->getName() << " <-> ";
-      Walker = PredecessorList[Walker->getNr()];
-      Walker->GetTrueFather()->IsCyclic = true;
-      RingSize++;
-    }
-    output << Walker->getName() << "  with a length of " << RingSize << ".";
-    LOG(0, "INFO: " << output.str());
+    {
+      CyclicStructureAnalysis::cycle_t currentcycle;
+      std::stringstream output;
+      output << "Found ring contains: ";
+      Walker = Root;
+      currentcycle.insert(Walker->GetTrueFather()->getId());
+      while (Walker != BackEdge->rightatom) { // leftatom is root
+        output << Walker->getName() << " <-> ";
+        Walker = PredecessorList[Walker->getNr()];
+        Walker->GetTrueFather()->IsCyclic = true;
+#ifndef NDEBUG
+        std::pair< cycle_t::iterator, bool > inserter =
+#endif
+            currentcycle.insert(Walker->GetTrueFather()->getId());
+        ASSERT( inserter.second,
+            "CyclicStructureAnalysis::RetrieveCycleMembers() - we already inserted "
+            +toString(Walker->GetTrueFather()->getId())+" into currentcycle.");
+        RingSize++;
+      }
+      output << Walker->getName() << "  with a length of " << RingSize << ".";
+      LOG(0, "INFO: " << output.str());
+      allcycles.push_back(currentcycle);
+    }
 
     // walk through all and set MinimumRingSize
@@ -365 +377 @@
   int MinRingSize = -1;
 
+  // clear cycle container
+  allcycles.clear();
+
   {
     std::stringstream output;