Changeset 7f185f9 for src/UIElements

Timestamp:

Apr 20, 2016, 11:07:47 PM (9 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:

273c8a

Parents:

f1b5ca

git-author:

Frederik Heber <heber@…> (04/12/16 11:19:05)

git-committer:

Frederik Heber <heber@…> (04/20/16 23:07:47)

Message:

QtObservedBond also offers direct access to stored QtObservedAtoms as const refs.

• leftatom and rightatom are const throughout the lifetime of the bond. Hence, there is no need to update them and we simply store the refs directly. This will be different for the atom, where the molecule ref may change over the lifetime!

Location:

src/UIElements/Qt4/InstanceBoard

Files:

• QtObservedBond.cpp (modified) (4 diffs)
• QtObservedBond.hpp (modified) (5 diffs)

src/UIElements/Qt4/InstanceBoard/QtObservedBond.cpp

@@ -114 +114 @@
   leftatom(_leftatom),
   rightatom(_rightatom),
-  oldleftatomId(_id.first),
-  oldrightatomId(_id.second),
-  oldmoleculeId(getMolecule(_bond)->getId()),
   board(_board),
   BoardIsGone(false),
@@ -281 +278 @@
   // pass thru to signals from both atoms
   connect( leftatom.get(), SIGNAL(indexChanged(const atomId_t, const atomId_t)),
-      this, SLOT(leftAtomIndexChanges(atomId_t, atomId_t)));
+      this, SIGNAL(leftAtomIndexChanged(atomId_t, atomId_t)));
   connect( leftatom.get(), SIGNAL(elementChanged()), this, SIGNAL(leftAtomElementChanged()));
   connect( leftatom.get(), SIGNAL(positionChanged()), this, SIGNAL(leftAtomPositionChanged()));
-  connect( leftatom.get(), SIGNAL(moleculeChanged()), this, SLOT(moleculeIndexChanges(moleculeId_t, moleculeId_t)));
+  connect( leftatom.get(), SIGNAL(moleculeChanged()), this, SIGNAL(leftmoleculeChanged()));
   connect( rightatom.get(), SIGNAL(indexChanged(const atomId_t, const atomId_t)),
-      this, SLOT(rightAtomIndexChanges(atomId_t, atomId_t)));
+      this, SIGNAL(rightAtomIndexChanged(atomId_t, atomId_t)));
   connect( rightatom.get(), SIGNAL(elementChanged()), this, SIGNAL(rightAtomElementChanged()));
   connect( rightatom.get(), SIGNAL(positionChanged()), this, SIGNAL(rightAtomPositionChanged()));
-}
-
-void QtObservedBond::leftAtomIndexChanges(atomId_t, atomId_t)
-{
-  const atomId_t newid = getLeftAtomIndex();
-  emit leftAtomIndexChanged(oldleftatomId, newid);
-  oldleftatomId = newid;
-}
-
-void QtObservedBond::rightAtomIndexChanges(atomId_t, atomId_t)
-{
-  const atomId_t newid = getRightAtomIndex();
-  emit rightAtomIndexChanged(oldrightatomId, newid);
-  oldrightatomId = newid;
-}
-
-void QtObservedBond::moleculeIndexChanges(moleculeId_t, moleculeId_t)
-{
-  const moleculeId_t newid = getMoleculeIndex();
-  emit moleculeIndexChanged(oldmoleculeId, newid);
-  oldmoleculeId = newid;
+  connect( rightatom.get(), SIGNAL(moleculeChanged()), this, SIGNAL(rightmoleculeChanged()));
 }
 
@@ -409 +386 @@
 }
 
+const moleculeId_t QtObservedBond::getLeftMoleculeIndex() const
+{
+  return leftatom->getMoleculeIndex();
+}
+
 const atomId_t& QtObservedBond::getRightAtomIndex() const
 {
@@ -424 +406 @@
 }
 
-const moleculeId_t QtObservedBond::getMoleculeIndex() const
-{
-  const moleculeId_t leftmolid = leftatom->getMoleculeIndex();
-  const moleculeId_t rightmolid = rightatom->getMoleculeIndex();
-  ASSERT( leftmolid == rightmolid,
-      "QtObservedBond::getMoleculeIndex() - left and right atom belong to different molecules, "
-      +toString(leftmolid)+" vs. "+toString(rightmolid));
-  return leftmolid;
-}
+const moleculeId_t QtObservedBond::getRightMoleculeIndex() const
+{
+  return rightatom->getMoleculeIndex();
+}

src/UIElements/Qt4/InstanceBoard/QtObservedBond.hpp

@@ -123 +123 @@
   const int& getBondDegree() const;
 
+  /** Getter to the observed state of the left atom of this bond.
+   *
+   * \return const ref to left atom's observed state.
+   */
+  const QtObservedAtom* const getLeftAtom() const
+  { return leftatom.get(); }
+
+  /** Getter to the observed state of the right atom of this bond.
+   *
+   * \return const ref to right atom's observed state.
+   */
+  const QtObservedAtom* const getRightAtom() const
+  { return rightatom.get(); }
+
   /** Getter to bond's left atom index contained in \a ObservedValues.
    *
@@ -135 +149 @@
   const atomicNumber_t& getLeftAtomElement() const;
 
+  /** Getter to left atoms's molecule index contained in \a ObservedValues.
+   *
+   * \return left atom's molecule index
+   */
+  const moleculeId_t getLeftMoleculeIndex() const;
+
   /** Getter to bond's right atom position contained in \a ObservedValues.
    *
@@ -159 +179 @@
   const Vector& getRightAtomPosition() const;
 
-  /** Getter to bond's molecule index contained in \a ObservedValues.
-   *
-   * \return bond's molecule index
-   */
-  const moleculeId_t getMoleculeIndex() const;
+  /** Getter to right atom's molecule index contained in \a ObservedValues.
+   *
+   * \return right atom's molecule index
+   */
+  const moleculeId_t getRightMoleculeIndex() const;
 
   //!> typedef for internal observable counter maps
@@ -175 +195 @@
   void leftAtomElementChanged();
   void leftAtomPositionChanged();
+  void leftmoleculeChanged();
   void rightAtomIndexChanged(atomId_t, atomId_t);
   void rightAtomElementChanged();
   void rightAtomPositionChanged();
-  void moleculeIndexChanged(moleculeId_t, moleculeId_t);
+  void rightmoleculeChanged();
   void bondRemoved();
 
-private slots:
-
-  void leftAtomIndexChanges(atomId_t, atomId_t);
-  void rightAtomIndexChanges(atomId_t, atomId_t);
-  void moleculeIndexChanges(moleculeId_t, moleculeId_t);
+//private slots:
 
 private:
@@ -295 +312 @@
   const QtObservedAtom::ptr rightatom;
 
-  //!> contains still the old leftatom id after the index of the bond changed
-  atomId_t oldleftatomId;
-
-  //!> contains still the old rightatom id after the index of the bond changed
-  atomId_t oldrightatomId;
-
-  //!> contains still the old molecule id after the index of the bond changed
-  moleculeId_t oldmoleculeId;
-
   //!> reference to InstanceBoard for callbacks on subjectKilled()
   QtObservedInstanceBoard & board;