Changeset 1b07b1 for src/UIElements/Views/Qt4/MoleculeList

Timestamp:

Feb 14, 2016, 12:34:28 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:

62a0ee

Parents:

e7ed12

git-author:

Frederik Heber <heber@…> (01/06/16 17:34:22)

git-committer:

Frederik Heber <heber@…> (02/14/16 12:34:28)

Message:

QtObservedInstanceBoard now sends QtObserved..::ptr around in signals.

• this should get rid of the problem that we need to keep the QtObservedAtom until it was requested at least once. And we don't know for how long. Now, we simply place the shared_ptr into the signal (to which it seems to be copied) and hence a representation of the atoms remains valid.
• cstor of GLMoleculeObject_.. take Observed.. as ref.

Location:

src/UIElements/Views/Qt4/MoleculeList

Files:

• QtMoleculeList.cpp (modified) (4 diffs)
• QtMoleculeList.hpp (modified) (2 diffs)

src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp

@@ -82 +82 @@
   connect(this,SIGNAL(itemChanged(QStandardItem*)),this,SLOT(moleculeNameChanged(QStandardItem*)));
   connect(this, SIGNAL(itemChanged(QStandardItem*)), this, SLOT(checkForVisibilityChange(QStandardItem*)));
-  connect(board, SIGNAL(moleculeInserted(const moleculeId_t)), this, SLOT(moleculeInserted(const moleculeId_t)));
+  connect(board, SIGNAL(moleculeInserted(QtObservedMolecule::ptr)), this, SLOT(moleculeInserted(QtObservedMolecule::ptr)));
   connect(board, SIGNAL(moleculeRemoved(const moleculeId_t)), this, SLOT(moleculeRemoved(const moleculeId_t)));
   connect(board, SIGNAL(moleculeIndexChanged(const moleculeId_t,const moleculeId_t)),
@@ -102 +102 @@
 }
 
-void QtMoleculeList::moleculeInserted(const moleculeId_t _id)
+void QtMoleculeList::moleculeInserted(QtObservedMolecule::ptr _mol)
 {
   // get ObservedMolecule from board
   boost::recursive_mutex::scoped_lock lock(listAccessing_mutex);
-  newMolecules.push_back( _id );
+  newMolecules.push_back( _mol );
 }
 
@@ -678 +678 @@
   list_of_group_items_t visibilityGroupItems_copy = visibilityGroupItems;
   visibilityGroupItems.clear();
-  std::vector<moleculeId_t> newMolecules_copy = newMolecules;
+  std::vector<QtObservedMolecule::ptr> newMolecules_copy = newMolecules;
   newMolecules.clear();
   std::vector<moleculeId_t> removedMolecules_copy = removedMolecules;
@@ -784 +784 @@
 
   /// 4. instantiate all new items
-  for (std::vector<moleculeId_t>::iterator moliter = newMolecules_copy.begin();
+  for (std::vector<QtObservedMolecule::ptr>::iterator moliter = newMolecules_copy.begin();
       moliter != newMolecules_copy.end(); ++moliter) {
-    QtObservedMolecule::ptr ObservedMolecule = board->getObservedMolecule(*moliter);
-    if (ObservedMolecule) {
-//     LOG(1, "Adding molecule " << ObservedMolecule->getMoleculeName());
-      // check that World knows the molecule still
-      const std::string formula = addMolecule(ObservedMolecule);
-//        LOG(1, "Adding " << formula << " to toBeSetOccurrence.");
-      toBeSetOccurrence.insert( formula );
-    }
+//   LOG(1, "Adding molecule " << ObservedMolecule->getMoleculeName());
+    // check that World knows the molecule still
+    const std::string formula = addMolecule(*moliter);
+//      LOG(1, "Adding " << formula << " to toBeSetOccurrence.");
+    toBeSetOccurrence.insert( formula );
   }
 

src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.hpp

@@ -65 +65 @@
 
 private slots:
-  void moleculeInserted(const moleculeId_t _id);
+  void moleculeInserted(QtObservedMolecule::ptr _mol);
   void moleculeRemoved(const moleculeId_t _id);
   void moleculeIndexChanged(const moleculeId_t _oldid, const moleculeId_t _newid);
@@ -155 +155 @@
   list_of_group_items_t visibilityGroupItems;
   //!> list of new molecules which need to be added
-  std::vector<moleculeId_t> newMolecules;
+  std::vector<QtObservedMolecule::ptr> newMolecules;
   //!> list of molecules that have been removed
   std::vector<moleculeId_t> removedMolecules;