Changeset b71881

Timestamp:

Feb 11, 2016, 8:06:49 AM (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:

7f1865d

Parents:

a0fa14

git-author:

Frederik Heber <heber@…> (12/28/15 06:18:42)

git-committer:

Frederik Heber <heber@…> (02/11/16 08:06:49)

Message:

Added select() and unselect() functions to atom and molecule, also SelectionChanged channel.

• this allows for more specific selection changs to be signalled.
• this extends the current World's SelectionChanged channel that informs about selection changes by a more fine-grained/instance-specific change signalling.

Location:

src

Files:

• Atom/atom.cpp (modified) (3 diffs)
• Atom/atom.hpp (modified) (2 diffs)
• Atom/atom_observable.hpp (modified) (1 diff)
• molecule.cpp (modified) (2 diffs)
• molecule.hpp (modified) (3 diffs)

src/Atom/atom.cpp

@@ -56 +56 @@
   father(this),
   sort(&Nr),
-  mol(0)
+  mol(0),
+  selected(false)
 {
   // note AtomObserver about inserted atom
@@ -67 +68 @@
     father(pointer),
     sort(&Nr),
-    mol(0)
+    mol(0),
+    selected(false)
 {
   // sign on to father atom to be notified when it is removed
@@ -370 +372 @@
   // no need to sign off
 }
+
+void atom::select()
+{
+  OBSERVE;
+  selected = true;
+  NOTIFY(SelectionChanged);
+}
+
+void atom::unselect()
+{
+  OBSERVE;
+  selected = false;
+  NOTIFY(SelectionChanged);
+}

src/Atom/atom.hpp

@@ -249 +249 @@
     void unsetMolecule();
 
+    //!> grant World (only) access to selection state changers
+    friend class World;
+
+    /** Sets the internal selection state to true.
+     *
+     */
+    void select();
+
+    /** Unsets the internal selection state to true.
+     *
+     */
+    void unselect();
+
 //    virtual void update(Observable *publisher);
 //    virtual void recieveNotification(Observable *publisher, Notification_ptr notification);
     virtual void subjectKilled(Observable *publisher);
+
+  public:
+
+    /** Getter to internal selection status.
+     *
+     * \return true - atom is selected, false - else
+     */
+    bool getSelected() const { return selected; }
 
   private:
@@ -257 +278 @@
     World* world;
     atomId_t id;
+    //!> internal state whether atom is selected or not
+    bool selected;
 };
 

src/Atom/atom_observable.hpp

@@ -37 +37 @@
     BondsRemoved,       // new bonds have appeared on ListOfBonds
     TrajectoryChanged,  // trajectory has been extended
+    SelectionChanged,  // indicate change of internal selection status
     NotificationType_MAX  // denotes the maximum of available notification types
   };

src/molecule.cpp

@@ -97 +97 @@
   _lastchangedatomid(-1),
   last_atom(0),
-  molcenter(zeroVec)
+  molcenter(zeroVec),
+  selected(false)
 {
   // add specific channels
@@ -1190 +1191 @@
 }
 
+void molecule::select()
+{
+  OBSERVE;
+  selected = true;
+  NOTIFY(SelectionChanged);
+}
+
+void molecule::unselect()
+{
+  OBSERVE;
+  selected = false;
+  NOTIFY(SelectionChanged);
+}
+
 // construct idpool
 CONSTRUCT_IDPOOL(atomId_t, continuousId)

src/molecule.hpp

@@ -124 +124 @@
     BoundingBoxChanged,
     AboutToBeRemoved,
+    SelectionChanged,
     NotificationType_MAX
   };
@@ -278 +279 @@
   void resetFormula();
 
+  //!> grant World (only) access to selection state changers
+  friend class World;
+
+  /** Sets the internal selection state to true.
+   *
+   */
+  void select();
+
+  /** Unsets the internal selection state to true.
+   *
+   */
+  void unselect();
+
 public:
+
+  /** Getter to internal selection status.
+   *
+   * \return true - molecule is selected, false - else
+   */
+  bool getSelected() const { return selected; }
 
   /** Structure for the required information on the bounding box.
@@ -436 +456 @@
 
 private:
+  //!> id of last atom that signalled changed associated with this molecule
   atomId_t _lastchangedatomid;
 
   int last_atom; //!< number given to last atom
 
+  //!> center of the molecule
   Vector molcenter;
+
+  //!> internal state whether atom is selected or not
+  bool selected;
 };