Changeset 4112691 for src/UIElements/Qt4/InstanceBoard/QtObservedBond.hpp

Timestamp:

Apr 20, 2016, 11:06:55 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:

785d89

Parents:

e4b13a

git-author:

Frederik Heber <heber@…> (04/06/16 17:04:01)

git-committer:

Frederik Heber <heber@…> (04/20/16 23:06:55)

Message:

QtObservedBond now simply gets both QtObservedAtoms on construction.

• they must exist as QtObservedInstanceBoard is in the current update() loop.
• and we don't need to take care of them and may throw them away when the bonf itself is removed. We don't need to care for anything else.

File:

• src/UIElements/Qt4/InstanceBoard/QtObservedBond.hpp (modified) (10 diffs)

src/UIElements/Qt4/InstanceBoard/QtObservedBond.hpp

@@ -28 +28 @@
 #include "UIElements/Qt4/InstanceBoard/ObservedValue_types.hpp"
 #include "UIElements/Qt4/InstanceBoard/ObservedValuesContainer.hpp"
+#include "UIElements/Qt4/InstanceBoard/QtObservedAtom.hpp"
 #include "types.hpp"
 
@@ -71 +72 @@
    * \param _id id of observed bond
    * \param _bond ref to observed bond
+   * \param _leftatom bond's observed left atom for position, element, ...
+   * \param _rightatom bond's observed right atom for position, element, ...
    * \param _board ref to InstanceBoard for callbacks on occasion of subjectKilled()
    * \param _parent Qt parent to automatically destroy when parent is destroyed
@@ -77 +80 @@
       const bondId_t _id,
       const bond::ptr _bond,
+      const QtObservedAtom::ptr &_leftatom,
+      const QtObservedAtom::ptr &_rightatom,
       QtObservedInstanceBoard &_board,
       QWidget * _parent=0);
@@ -176 +181 @@
   void bondRemoved();
 
-//private slots:
+private slots:
+
+  void leftAtomIndexChanges(atomId_t, atomId_t);
+  void rightAtomIndexChanges(atomId_t, atomId_t);
+  void moleculeIndexChanges(moleculeId_t, moleculeId_t);
 
 private:
@@ -187 +196 @@
 private:
   static int updateDegree(const bond &_bond);
-  static atomId_t updateLeftAtomIndex(const atom &_atomref);
-  static atomicNumber_t updateLeftAtomElement(const atom &_atomref);
-  static Vector updateLeftAtomPosition(const atom &_atomref);
-  static atomId_t updateRightAtomIndex(const atom &_atomref);
-  static atomicNumber_t updateRightAtomElement(const atom &_atomref);
-  static Vector updateRightAtomPosition(const atom &_atomref);
-  static moleculeId_t updateMoleculeIndex(const molecule &_molref);
 
   //!> enumeration of observed values to match with entries in ObservedValues
@@ -199 +201 @@
     //!> contains the current bond degree
     BondDegree,
-    //!> contains the index of the left atom
-    leftAtomIndex,
-    //!> contains the position of the left atom
-    leftAtomPosition,
-    //!> contains the element of the left atom
-    leftAtomElement,
-    //!> contains the index of the right atom
-    rightAtomIndex,
-    //!> contains the position of the right atom
-    rightAtomPosition,
-    //!> contains the element of the right atom
-    rightAtomElement,
-    //!> contains the id of the molecule this bond is associated with
-    moleculeIndex,
     //!> gives the size of the enumeration
     MAX_ObservedTypes
@@ -223 +211 @@
    * \param _bondref reference to bond
    * \param _bondsubjectKilled ref to function to call on subjectKilled() from bond
-   * \param _leftatomsubjectKilled ref to function to call on subjectKilled() from leftatom
-   * \param _rightatomsubjectKilled ref to function to call on subjectKilled() from rightatom
-   * \param _moleculesubjectKilled ref to function to call on subjectKilled() from molecule
    */
   void initObservedValues(
@@ -231 +216 @@
       const bondId_t _id,
       const bond::ptr _bondref,
-      const boost::function<void()> &_bondsubjectKilled,
-      const boost::function<void()> &_leftatomsubjectKilled,
-      const boost::function<void()> &_rightatomsubjectKilled,
-      const boost::function<void()> &_moleculesubjectKilled);
+      const boost::function<void()> &_bondsubjectKilled);
 
   /** Destroys all \a ObservedValues entries.
@@ -278 +260 @@
   //!> the Observable we are signed on, also indicates whether we are sign on (not NULL)
   const Observable *bondowner;
-  const Observable *leftatomowner;
-  const Observable *rightatomowner;
-  const Observable *moleculeowner;
 
 private:
@@ -310 +289 @@
   bondId_t oldbondId;
 
-  //!> contains still the old id after the index of the left atom changed
+  //!> observed left atom of bond for position, element, ...
+  const QtObservedAtom::ptr leftatom;
+
+  //!> observed right atom of bond for position, element, ...
+  const QtObservedAtom::ptr rightatom;
+
+  //!> contains still the old leftatom id after the index of the bond changed
   atomId_t oldleftatomId;
 
-  //!> contains still the old id after the index of the right atom changed
+  //!> contains still the old rightatom id after the index of the bond changed
   atomId_t oldrightatomId;
 
-  //!> contains still the old id after the index of the molecule changed
+  //!> contains still the old molecule id after the index of the bond changed
   moleculeId_t oldmoleculeId;