Changeset 910a5d for src/Atom

Timestamp:

Jan 27, 2015, 4:46:25 PM (10 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:

d05088

Parents:

cf5b40

git-author:

Frederik Heber <heber@…> (01/27/15 11:38:34)

git-committer:

Frederik Heber <heber@…> (01/27/15 16:46:25)

Message:

atom::father is now accessible through getter and setter only.

• this allows to manage signing on and off to and from father to be notified when it's destroyed.

Location:

src/Atom

Files:

• atom.cpp (modified) (1 diff)
• atom.hpp (modified) (2 diffs)

src/Atom/atom.cpp

@@ -125 +125 @@
     return father->GetTrueFather();
   }
-};
+}
+
+void atom::setFather(atom * const _father)
+{
+  father = _father;
+}
 
 /** Sets father to itself or its father in case of copying a molecule.

src/Atom/atom.hpp

@@ -47 +47 @@
   friend atom* NewAtom(atomId_t);
   friend void  DeleteAtom(atom*);
+
+  atom *father;   //!< In many-body bond order fragmentations points to originating atom
+  int *sort;      //!< sort criteria
+
 public:
-    atom *father;   //!< In many-body bond order fragmentations points to originating atom
-    int *sort;      //!< sort criteria
 
   /** Clones this atom.
@@ -130 +132 @@
    */
   const atom *GetTrueFather() const;
+
+  /** Const getter for the atoms father.
+   *
+   * \return father of this atom
+   */
+  atom * const getFather() const
+  { return father; }
+
+  /** Sets the father for this atom.
+   *
+   * \param _father ptr to father atom
+   */
+  void setFather(atom * const _father);
 
   /** Compares the indices of \a this atom with a given \a ptr.