Changeset fe493f for src/UIElements/Qt4/InstanceBoard/QtObservedAtom.hpp

Timestamp:

Feb 12, 2016, 11:15:40 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:

5a9e34

Parents:

deb5ee

git-author:

Frederik Heber <heber@…> (01/20/16 20:04:06)

git-committer:

Frederik Heber <heber@…> (02/12/16 23:15:40)

Message:

Extended QtObservedAtom by Name and Molecule.

File:

• src/UIElements/Qt4/InstanceBoard/QtObservedAtom.hpp (modified) (5 diffs)

src/UIElements/Qt4/InstanceBoard/QtObservedAtom.hpp

@@ -89 +89 @@
   atomId_t getAtomIndex() const;
 
-  /** Getter to atom position contained in \a ObservedValues.
-   *
-   * \return atom's position
-   */
-  Vector getAtomPosition() const;
-
-  /** Getter to atom element contained in \a ObservedValues.
-   *
-   * \return atom's elemnt
-   */
-  atomicNumber_t getAtomElement() const;
-
   //!> typedef for list of bonds, defined by pairs of atom ids
   typedef std::vector< std::pair<atomId_t, atomId_t> > ListOfBonds_t;
@@ -110 +98 @@
   ListOfBonds_t getAtomBonds() const;
 
+  /** Getter to atom element contained in \a ObservedValues.
+   *
+   * \return atom's element
+   */
+  atomicNumber_t getAtomElement() const;
+
+  /** Getter to atom name contained in \a ObservedValues.
+   *
+   * \return atom's name
+   */
+  std::string getAtomName() const;
+
+  /** Getter to atom position contained in \a ObservedValues.
+   *
+   * \return atom's position
+   */
+  Vector getAtomPosition() const;
+
+  /** Getter to atom's molecule index contained in \a ObservedValues.
+   *
+   * \return atom's molecule index
+   */
+  moleculeId_t getAtomMoleculeIndex() const;
+
 signals:
   void indexChanged();
+  void bondsChanged();
+  void elementChanged();
+  void moleculeindexChanged();
+  void nameChanged();
   void positionChanged();
-  void elementChanged();
-  void bondsChanged();
+  void atomRemoved();
 
 //private slots:
@@ -127 +142 @@
 private:
   static atomId_t updateIndex();
+  static ListOfBonds_t updateBonds(
+      const boost::function<const atomId_t ()> &_getAtomIndex);
+  static atomicNumber_t updateElement(
+      const boost::function<const atomId_t ()> &_getAtomIndex);
+  static moleculeId_t updateMoleculeIndex(
+      const boost::function<const atomId_t ()> &_getAtomIndex);
+  static std::string updateName(
+      const boost::function<const atomId_t ()> &_getAtomIndex);
   static Vector updatePosition(
-      const boost::function<const atomId_t ()> &_getAtomIndex);
-  static atomicNumber_t updateElement(
-      const boost::function<const atomId_t ()> &_getAtomIndex);
-  static ListOfBonds_t updateBonds(
       const boost::function<const atomId_t ()> &_getAtomIndex);
 
@@ -138 +157 @@
     //!> contains the current atom index
     AtomIndex,
+    //!> contains the current set of bonds atoms for the atom
+    AtomBonds,
+    //!> contains the current atom element
+    AtomElement,
+    //!> contains the current atom's molecule index
+    AtomMoleculeIndex,
+    //!> contains the current atom position
+    AtomName,
     //!> contains the current atom position
     AtomPosition,
-    //!> contains the current atom element
-    AtomElement,
-    //!> contains the current set of bonds atoms fort the atom
-    AtomBonds,
     //!> gives the size of the enumeration
     MAX_ObservedTypes
@@ -175 +198 @@
   //!> list of channels when index needs to update
   static const Observable::channels_t AtomIndexChannels;
+  //!> list of channels when bonds needs to update
+  static const Observable::channels_t AtomBondsChannels;
+  //!> list of channels when element needs to update
+  static const Observable::channels_t AtomElementChannels;
+  //!> list of channels when molecule index needs to update
+  static const Observable::channels_t AtomMoleculeIndexChannels;
+  //!> list of channels when name needs to update
+  static const Observable::channels_t AtomNameChannels;
   //!> list of channels when position needs to update
   static const Observable::channels_t AtomPositionChannels;
-  //!> list of channels when element needs to update
-  static const Observable::channels_t AtomElementChannels;
-  //!> list of channels when bonds needs to update
-  static const Observable::channels_t AtomBondsChannels;
 
   //!> we get multiple subjectKilled(), count and call callback() only on last