Changeset 1f693d for src/Bond

Timestamp:

Apr 17, 2013, 6:56:54 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:

2d5137

Parents:

88ada9

git-author:

Frederik Heber <heber@…> (03/19/13 08:40:28)

git-committer:

Frederik Heber <heber@…> (04/17/13 18:56:54)

Message:

Wrapped Bond::BondDegree in getter.

• This is preparatory for a new signal DegreeChanged.

Location:

src/Bond

Files:

• BondInfo.cpp (modified) (2 diffs)
• bond.cpp (modified) (2 diffs)
• bond.hpp (modified) (2 diffs)
• bond_observable.hpp (modified) (1 diff)

src/Bond/BondInfo.cpp

@@ -52 +52 @@
   leftid(_bond->leftatom->getId()),
   rightid(_bond->rightatom->getId()),
-  degree(_bond->BondDegree)
+  degree(_bond->getDegree())
 {}
 
@@ -77 +77 @@
   LOG(3, "DEBUG: Re-creating bond " << leftid << "<->" << rightid << ".");
   bond::ptr const _bond = leftatom->addBond(WorldTime::getTime(), rightatom);
-  _bond->BondDegree = degree;
+  _bond->setDegree(degree);
   return true;
 }

src/Bond/bond.cpp

@@ -90 +90 @@
 ostream & operator << (ostream &ost, const bond &b)
 {
-  ost << "[" << b.leftatom->getName() << " <" << b.BondDegree << "(H" << b.HydrogenBond << ")>" << b.rightatom->getName() << "]";
+  ost << "[" << b.leftatom->getName() << " <" << b.getDegree() << "(H" << b.HydrogenBond << ")>" << b.rightatom->getName() << "]";
   return ost;
 };
@@ -156 +156 @@
     rightatom = NULL;
 }
+
+void bond::setDegree(const int _degree)
+{
+  OBSERVE;
+  BondDegree = _degree;
+  NOTIFY(DegreeChanged);
+}

src/Bond/bond.hpp

@@ -47 +47 @@
   atom *rightatom;  //!< second bond partner
   int HydrogenBond;  //!< Number of hydrogen atoms in the bond
-  int BondDegree;    //!< single, double, triple, ... bond
 
   atom * GetOtherAtom(const ParticleInfo * const Atom) const;
@@ -60 +59 @@
   ~bond();
 
+  /** Getter for bond degree.
+   *
+   * \return degree
+   */
+  int getDegree() const { return BondDegree; }
+
+  /** Getter for bond degree.
+   *
+   * \param _degree new degree to set
+   */
+  void setDegree(const int _degree);
+
+private:
+  int BondDegree;    //!< single, double, triple, ... bond
+
 private:
   //!> grant atom_bondedparticle access to unregister function

src/Bond/bond_observable.hpp

@@ -28 +28 @@
   enum NotificationType {
     BondRemoved,          // bond is about to be removed
+    DegreeChanged,        // bond degree is different
     NotificationType_MAX  // denotes the maximum of available notification types
   };