Changeset 1b6415a for src/UIElements/Qt4/InstanceBoard/QtObservedMolecule.hpp

Timestamp:

Feb 12, 2016, 11:15:39 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:

ca1535

Parents:

ab628c

git-author:

Frederik Heber <heber@…> (10/29/15 21:55:51)

git-committer:

Frederik Heber <heber@…> (02/12/16 23:15:39)

Message:

Added AtomCount and FormulaChanged to QtObservedMolecule.

File:

• src/UIElements/Qt4/InstanceBoard/QtObservedMolecule.hpp (modified) (6 diffs)

src/UIElements/Qt4/InstanceBoard/QtObservedMolecule.hpp

@@ -78 +78 @@
   void recieveNotification(Observable *publisher, Notification_ptr notification);
 
+  /** Getter to molecule atom count contained in \a ObservedValues.
+   *
+   * \return molecule's atom count
+   */
+  int getAtomCount() const;
+
   /** Getter to molecule index contained in \a ObservedValues.
    *
@@ -90 +96 @@
   std::string getMolName() const;
 
+  /** Getter to molecule formula contained in \a ObservedValues.
+   *
+   * \return molecule's formula
+   */
+  std::string getMolFormula() const;
+
   /** Getter to molecule's bounding box contained in \a ObservedValues.
    *
@@ -99 +111 @@
 
 signals:
+  void atomcountChanged();
+  void formulaChanged();
   void indexChanged();
   void nameChanged();
@@ -112 +126 @@
 
 private:
+  static int updateAtomCount(
+      const boost::function<const moleculeId_t ()> &_getMolIndex);
   static molecule::BoundingBoxInfo updateBoundingBox(
+      const boost::function<const moleculeId_t ()> &_getMolIndex);
+  static std::string updateFormulaString(
       const boost::function<const moleculeId_t ()> &_getMolIndex);
   static moleculeId_t updateIndex();
@@ -118 +136 @@
       const boost::function<const moleculeId_t ()> &_getMolIndex);
 
+  //!> list of channels when atom count needs to update
+  static const Observable::channels_t AtomCountChannels;
   //!> list of channels when bounding box needs to update
   static const Observable::channels_t BoundingBoxChannels;
+  //!> list of channels when formula needs to update
+  static const Observable::channels_t FormulaStringChannels;
   //!> list of channels when the index needs to update
   static const Observable::channels_t IndexChannels;
@@ -130 +152 @@
   //!> enumeration of observed values to match with entries in ObservedValues
   enum ObservedTypes {
+    //!> contains the current molecule's atom count
+    AtomCount,
+    //!> contains the current molecule's formula
+    FormulaString,
     //!> contains the current molecule index
     MolIndex,