Changeset 009e2e2 for src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp

Timestamp:

Aug 5, 2015, 5:32:07 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:

3e52834

Parents:

534374

git-author:

Frederik Heber <heber@…> (06/21/15 04:46:32)

git-committer:

Frederik Heber <heber@…> (08/05/15 17:32:07)

Message:

GLMoleculeObject_bond uses ObservedValue for internally representing atom's state.

File:

• src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp (modified) (6 diffs)

src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp

@@ -17 +17 @@
 
 #include "CodePatterns/Observer/Observer.hpp"
+#include "CodePatterns/ObservedValue.hpp"
+
+#include "LinearAlgebra/Vector.hpp"
 
 #include "Bond/bond.hpp"
@@ -31 +34 @@
   enum SideOfBond { left, right };
 
-  GLMoleculeObject_bond(QGLSceneNode *mesh[], QObject *parent, const bond::ptr bondref, const enum SideOfBond side);
+  typedef std::pair<atomId_t, atomId_t> bondIds_t;
+
+  GLMoleculeObject_bond(QGLSceneNode *mesh[], QObject *parent, const bondIds_t bondIds, const enum SideOfBond side);
   virtual ~GLMoleculeObject_bond();
 
@@ -41 +46 @@
 signals:
   void BondRemoved(const atomId_t leftnr, const atomId_t rightnr);
+  void elementChanged();
+  void positionChanged();
+  void degreeChanged();
 
-private:
+private slots:
   //!> grant GLMoleculeObject_molecule acess to reset functions
   friend class GLMoleculeObject_molecule;
+
+  /** Recalculates the element of the cylinder representing the bond.
+   *
+   */
+  void resetElement();
 
   /** Recalculates the position of the cylinder representing the bond.
@@ -56 +69 @@
   void resetWidth();
 
+private:
   /** This must be called from subjectKilled() only.
    *
@@ -71 +85 @@
   void removeRightAtom();
   void removeChannels();
-  void removeBond();
+
+  Vector updateLeftPosition() const;
+  Vector updateRightPosition() const;
+  atomicNumber_t updateLeftElement() const;
+  atomicNumber_t updateRightElement() const;
+  int updateDegree() const;
+
+  static const atom * const getAtomConst(const atomId_t _id);
+  static atom * const getAtom(const atomId_t _id);
 
 private:
-  const bond& _bond;
-  /** Observable instance inside atom_observable for left bond partner.
-   * We require this knowledge as subjectKilled is called by Observable, not
-   * by AtomObservable which has already been destroyed at this time.
-   *
-   */
-  const Observable *leftobservable;
-  /** Observable instance inside atom_observable for right bond partner.
-   * We require this knowledge as subjectKilled is called by Observable, not
-   * by AtomObservable which has already been destroyed at this time.
-   *
-   */
-  const Observable *rightobservable;
-  //!> id of left bond partner for safely emitting BondRemoved sigbal
+  //!> id of left bond partner for safely emitting BondRemoved signal
   const atomId_t leftatomId;
-  //!> id of right bond partner for safely emitting BondRemoved sigbal
+  //!> id of right bond partner for safely emitting BondRemoved signal
   const atomId_t rightatomId;
+
+  //!> temporary variable used in cstor
+  const atom * const leftatomref;
+  //!> temporary variable used in cstor
+  const atom * const rightatomref;
+  //!> temporary variable used in cstor
+  const bond &bondref;
+
   const enum SideOfBond BondSide;
+
+  ObservedValue<Vector> leftPosition;
+  ObservedValue<Vector> rightPosition;
+  ObservedValue<atomicNumber_t> leftElement;
+  ObservedValue<atomicNumber_t> rightElement;
+  ObservedValue<int> Degree;
 
   //!> indicate whether we are signed in to leftobservable
@@ -97 +120 @@
   //!> indicate whether we are signed in to rightobservable
   bool rightobservable_enabled;
-  //!> indicate whether we are signed in to _bond
+  //!> indicate whether we are signed in to bond itself
   bool bond_enabled;
+
+  //!> list of channels when position needs to update
+  static const Observable::channels_t BondPositionChannels;
+  //!>list of channels when degree needs to update
+  static const Observable::channels_t BondDegreeChannels;
+  //!> list of channels when element needs to update
+  static const Observable::channels_t BondElementChannels;
 };