Changeset 1b6415a for src/UIElements/Qt4/InstanceBoard

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.

Location:

src/UIElements/Qt4/InstanceBoard

Files:

• QtObservedMolecule.cpp (modified) (11 diffs)
• QtObservedMolecule.hpp (modified) (6 diffs)

src/UIElements/Qt4/InstanceBoard/QtObservedMolecule.cpp

@@ -60 +60 @@
       molecule::AtomInserted,
       molecule::AtomRemoved,
+      molecule::FormulaChanged,
       molecule::IndexChanged,
       molecule::MoleculeNameChanged,
@@ -66 +67 @@
 }
 
+static const Observable::channels_t getAllAtomCountChannels()
+{
+  Observable::channels_t channels;
+  channels +=
+      molecule::AtomInserted,
+      molecule::AtomRemoved;
+  return channels;
+}
+
 // static instances
+const Observable::channels_t QtObservedMolecule::AtomCountChannels(getAllAtomCountChannels());
 const Observable::channels_t QtObservedMolecule::BoundingBoxChannels(1, molecule::BoundingBoxChanged);
+const Observable::channels_t QtObservedMolecule::FormulaStringChannels(1, molecule::FormulaChanged);
 const Observable::channels_t QtObservedMolecule::IndexChannels(1, molecule::IndexChanged);
 const Observable::channels_t QtObservedMolecule::NameChannels(1, molecule::MoleculeNameChanged);
@@ -154 +166 @@
       {
         const atomId_t _id = _molecule->lastChangedAtomId();
+        emit atomcountChanged();
         emit atomInserted(_id);
         break;
@@ -160 +173 @@
       {
         const atomId_t _id = _molecule->lastChangedAtomId();
+        emit atomcountChanged();
         emit atomRemoved(_id);
         break;
@@ -170 +184 @@
         emit tesselationhullChanged();
         emit boundingboxChanged();
+        break;
+      }
+      case molecule::FormulaChanged:
+      {
+        emit formulaChanged();
         break;
       }
@@ -246 +265 @@
 
   // fill ObservedValues: then all the other that need index
+  const boost::function<int ()> AtomCountUpdater(
+      boost::bind(&QtObservedMolecule::updateAtomCount, MolIndexGetter));
+  const boost::function<std::string ()> MolFormulaUpdater(
+      boost::bind(&QtObservedMolecule::updateFormulaString, MolIndexGetter));
   const boost::function<std::string ()> MolNameUpdater(
       boost::bind(&QtObservedMolecule::updateName, MolIndexGetter));
@@ -251 +274 @@
       boost::bind(&QtObservedMolecule::updateBoundingBox, MolIndexGetter));
 
-  _ObservedValues[MolName] = new ObservedValue_wCallback<std::string, moleculeId_t>(
+  _ObservedValues[AtomCount] = new ObservedValue_wCallback<int, moleculeId_t>(
       _molref,
-      MolNameUpdater,
-      "MoleculeName_"+toString(_molid),
-      MolNameUpdater(),
-      NameChannels,
+      AtomCountUpdater,
+      "MoleculeAtomCount_"+toString(_molid),
+      AtomCountUpdater(),
+      AtomCountChannels,
       _subjectKilled,
       MolIndexGetter);
@@ -267 +290 @@
       _subjectKilled,
       MolIndexGetter);
+  _ObservedValues[FormulaString] = new ObservedValue_wCallback<std::string, moleculeId_t>(
+      _molref,
+      MolFormulaUpdater,
+      "MoleculeFormula_"+toString(_molid),
+      MolFormulaUpdater(),
+      FormulaStringChannels,
+      _subjectKilled,
+      MolIndexGetter);
+  _ObservedValues[MolName] = new ObservedValue_wCallback<std::string, moleculeId_t>(
+      _molref,
+      MolNameUpdater,
+      "MoleculeName_"+toString(_molid),
+      MolNameUpdater(),
+      NameChannels,
+      _subjectKilled,
+      MolIndexGetter);
 }
 
@@ -273 +312 @@
 {
   delete boost::any_cast<ObservedValue_wCallback<moleculeId_t> *>(_ObservedValues[MolIndex]);
+  delete boost::any_cast<ObservedValue_wCallback<int, moleculeId_t> *>(_ObservedValues[AtomCount]);
+  delete boost::any_cast<ObservedValue_wCallback<std::string, moleculeId_t> *>(_ObservedValues[FormulaString]);
+  delete boost::any_cast<ObservedValue_wCallback<molecule::BoundingBoxInfo, moleculeId_t> *>(_ObservedValues[BoundingBox]);
   delete boost::any_cast<ObservedValue_wCallback<std::string, moleculeId_t> *>(_ObservedValues[MolName]);
-  delete boost::any_cast<ObservedValue_wCallback<molecule::BoundingBoxInfo, moleculeId_t> *>(_ObservedValues[BoundingBox]);
   _ObservedValues.clear();
+}
+
+int QtObservedMolecule::updateAtomCount(
+    const boost::function<const moleculeId_t ()> &_getMolIndex)
+{
+  const molecule * const mol = getMolecule(_getMolIndex());
+  if (mol != NULL)
+    return mol->getAtomCount();
+  else
+    return (int)0;
 }
 
@@ -288 +339 @@
 }
 
+std::string QtObservedMolecule::updateFormulaString(
+    const boost::function<const moleculeId_t ()> &_getMolIndex)
+{
+  const molecule * const mol = getMolecule(_getMolIndex());
+  if (mol != NULL)
+    return mol->getFormula().toString();
+  else
+    return std::string("");
+}
+
 moleculeId_t QtObservedMolecule::updateIndex()
 {
@@ -303 +364 @@
 }
 
+int QtObservedMolecule::getAtomCount() const
+{
+  return boost::any_cast<ObservedValue_wCallback<int, moleculeId_t> *>(ObservedValues[AtomCount])->get();
+}
+
+std::string QtObservedMolecule::getMolFormula() const
+{
+  return boost::any_cast<ObservedValue_wCallback<std::string, moleculeId_t> *>(ObservedValues[FormulaString])->get();
+}
+
 moleculeId_t QtObservedMolecule::getMolIndex() const
 {

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,