Changeset 7d82a5 for src/Graph

Timestamp:

Feb 13, 2013, 3:47:38 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:

b4b364

Parents:

c8302f3

git-author:

Frederik Heber <heber@…> (11/02/12 13:38:08)

git-committer:

Frederik Heber <heber@…> (02/13/13 15:47:38)

Message:

Changed bond::ptr into boost::shared_ptr.

Changes:

• refactored some BondedParticle functions, cleaning up the interface in terms of private and public functionality, added some helper functions to find bonds.
• ptr = NULL --> .reset().
• now initialising to NULL.
• BondsPerSP is now list of boost::shared_ptr as well.
• some include of bond.hpp instead of forward references necessary.
• leftatom and rightatom are now set to NULL on UnregisterBond().
• bonds are not deleted anymore but simply unregistered.
• FIX: BondedParticleInfo did unrequiredly inherit AtomObservable.
• removed UnregisterAllBonds(), code is now in RemoveAllBonds() where UnregisterBond is called for both bond partners. This ensures that the bond is correctly released and shared_ptr free'd.

Location:

src/Graph

Files:

• BreadthFirstSearchAdd.cpp (modified) (1 diff)
• CyclicStructureAnalysis.cpp (modified) (1 diff)
• DepthFirstSearchAnalysis.cpp (modified) (4 diffs)

src/Graph/BreadthFirstSearchAdd.cpp

@@ -152 +152 @@
   Info FunctionInfo("BreadthFirstSearchAdd");
   atom *Walker = NULL, *OtherAtom = NULL;
-  bond::ptr Binder = NULL;
+  bond::ptr Binder;
 
   // add Root if not done yet

src/Graph/CyclicStructureAnalysis.cpp

@@ -332 +332 @@
   atom *Walker = NULL;
   atom *OtherAtom = NULL;
-  bond::ptr BackEdge = NULL;
+  bond::ptr BackEdge;
   int NumCycles = 0;
   int MinRingSize = -1;

src/Graph/DepthFirstSearchAnalysis.cpp

@@ -85 +85 @@
     if ((*Runner)->IsUsed() == GraphEdge::white)
       return ((*Runner));
-  return NULL;
+  return bond::ptr();
 }
 
@@ -264 +264 @@
       break;
     }
-    Binder = NULL;
+    Binder.reset();
   } while (1); // (3)
 }
@@ -355 +355 @@
   int OldGraphNr = 0;
   atom *Walker = NULL;
-  bond::ptr Binder = NULL;
+  bond::ptr Binder;
 
   if (World::getInstance().numAtoms() == 0)
@@ -385 +385 @@
           break;
         } else
-          Binder = NULL;
+          Binder.reset();
       } while (1); // (2)