Changeset db7e6d for src/Bond/bond.cpp

Timestamp:

Oct 6, 2011, 4:06:10 PM (13 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:

37b2575

Parents:

7188b1

git-author:

Frederik Heber <heber@…> (09/01/11 16:25:34)

git-committer:

Frederik Heber <heber@…> (10/06/11 16:06:10)

Message:

BondedParticle:: register and unregister are private.

• adding and removing bonds is possible via addBond(), removeBond().
• this wat we encapsulate the register and unregister and make sure that never a lone bond remains at one side.
• adapted:
  • BondGraph::CreateAdjacency()
• Register and UnregisterBond are OBSERVEd.
• bond::Contains() is const member function now

File:

• src/Bond/bond.cpp (modified) (3 diffs)

src/Bond/bond.cpp

@@ -63 +63 @@
   // remove this node from the list structure
   if (leftatom != NULL)
-    leftatom->UnregisterBond(this);
+    leftatom->removeBond(this);
   // there might be self-bonds
   if ((leftatom != rightatom) && (rightatom != NULL))
-    rightatom->UnregisterBond(this);
+    rightatom->removeBond(this);
 };
 
@@ -94 +94 @@
  * \return true if it is either bond::leftatom or bond::rightatom, false otherwise
  */
-bool bond::Contains(const ParticleInfo * const ptr)
+bool bond::Contains(const ParticleInfo * const ptr) const
 {
   return ((leftatom == ptr) || (rightatom == ptr));
@@ -103 +103 @@
  * \return true if it is either bond::leftatom or bond::rightatom, false otherwise
  */
-bool bond::Contains(const int number)
+bool bond::Contains(const int number) const
 {
   return ((leftatom->getNr() == number) || (rightatom->getNr() == number));