Changeset 1187c5 for src/UIElements

Timestamp:

Feb 26, 2016, 9:54:40 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:

4a187d

Parents:

640cbd

git-author:

Frederik Heber <heber@…> (02/14/16 18:49:24)

git-committer:

Frederik Heber <heber@…> (02/26/16 09:54:40)

Message:

FIX: QtObservedAtom's AtomMoleculeIndex was not informed of molecule index changes.

• hence, we return the QtObservedMolecule of the molecule to which the atom is associated. And this reference is updated whenever the associated molecule changes.
• getAtomMoleculeIndex() -> getAtomMolecule().
• signal renamed moleculeIndexChanged -> moleculeChanged.

Location:

src/UIElements

Files:

• Qt4/InstanceBoard/QtObservedAtom.cpp (modified) (8 diffs)
• Qt4/InstanceBoard/QtObservedAtom.hpp (modified) (6 diffs)
• Views/Qt4/Qt3D/GLWorldScene.cpp (modified) (1 diff)
• Views/Qt4/QtInfoBox.cpp (modified) (1 diff)

src/UIElements/Qt4/InstanceBoard/QtObservedAtom.cpp

@@ -82 +82 @@
 QtObservedAtom::AtomElementChannels(1, AtomObservable::ElementChanged);
 const Observable::channels_t
-QtObservedAtom::AtomMoleculeIndexChannels(1, AtomObservable::MoleculeChanged);
+QtObservedAtom::AtomMoleculeChannels(1, AtomObservable::MoleculeChanged);
 const Observable::channels_t
 QtObservedAtom::AtomNameChannels(1, AtomObservable::NameChanged);
@@ -120 +120 @@
   boost::any_cast<ObservedValue_wCallback<ListOfBonds_t, atomId_t> *>(ObservedValues[AtomBonds])->noteCallBackIsGone();
   boost::any_cast<ObservedValue_wCallback<atomicNumber_t, atomId_t> *>(ObservedValues[AtomElement])->noteCallBackIsGone();
-  boost::any_cast<ObservedValue_wCallback<moleculeId_t, atomId_t> *>(ObservedValues[AtomMoleculeIndex])->noteCallBackIsGone();
+  boost::any_cast<ObservedValue_wCallback<QtObservedMolecule*, atomId_t> *>(ObservedValues[AtomMolecule])->noteCallBackIsGone();
   boost::any_cast<ObservedValue_wCallback<std::string, atomId_t> *>(ObservedValues[AtomName])->noteCallBackIsGone();
   boost::any_cast<ObservedValue_wCallback<Vector, atomId_t> *>(ObservedValues[AtomPosition])->noteCallBackIsGone();
@@ -175 +175 @@
 }
 
-moleculeId_t QtObservedAtom::updateMoleculeIndex(
+QtObservedMolecule* QtObservedAtom::updateMoleculeIndex(
     const boost::function<const atomId_t ()> &_getAtomIndex)
 {
   const atom * const _atom = getAtomConst(_getAtomIndex());
   if ((_atom != NULL) && (_atom->getMolecule() != NULL)) {
-    return _atom->getMolecule()->getId();
+    const moleculeId_t molid = _atom->getMolecule()->getId();
+      QtObservedMolecule* mol = board.getObservedMolecule(molid).get();
+      if (mol != NULL)
+        return mol;
+      else
+        return (QtObservedMolecule*)NULL;
   } else {
-    return (moleculeId_t)0;
+    return (QtObservedMolecule*)NULL;
   }
 }
@@ -279 +284 @@
       break;
     case AtomObservable::MoleculeChanged:
-      emit moleculeindexChanged();
+      emit moleculeChanged();
       break;
     case AtomObservable::NameChanged:
@@ -367 +372 @@
   const boost::function<atomicNumber_t ()> AtomElementUpdater(
       boost::bind(&QtObservedAtom::updateElement, AtomIndexGetter));
-  const boost::function<moleculeId_t ()> AtomMoleculeIndexUpdater(
-      boost::bind(&QtObservedAtom::updateMoleculeIndex, AtomIndexGetter));
+  const boost::function<QtObservedMolecule* ()> AtomMoleculeUpdater(
+      boost::bind(&QtObservedAtom::updateMoleculeIndex, this, AtomIndexGetter));
   const boost::function<std::string ()> AtomNameUpdater(
       boost::bind(&QtObservedAtom::updateName, AtomIndexGetter));
@@ -392 +397 @@
       _subjectKilled,
       AtomIndexGetter);
-  _ObservedValues[AtomMoleculeIndex] = new ObservedValue_wCallback<moleculeId_t, atomId_t>(
-      _atomref,
-      AtomMoleculeIndexUpdater,
-      "AtomMoleculeIndex"+toString(_id),
-      AtomMoleculeIndexUpdater(),
-      AtomMoleculeIndexChannels,
+  _ObservedValues[AtomMolecule] = new ObservedValue_wCallback<QtObservedMolecule*, atomId_t>(
+      _atomref,
+      AtomMoleculeUpdater,
+      "AtomMolecule"+toString(_id),
+      AtomMoleculeUpdater(),
+      AtomMoleculeChannels,
       _subjectKilled,
       AtomIndexGetter);
@@ -432 +437 @@
   delete boost::any_cast<ObservedValue_wCallback<ListOfBonds_t, atomId_t> *>(_ObservedValues[AtomBonds]);
   delete boost::any_cast<ObservedValue_wCallback<atomicNumber_t, atomId_t> *>(_ObservedValues[AtomElement]);
-  delete boost::any_cast<ObservedValue_wCallback<moleculeId_t, atomId_t> *>(_ObservedValues[AtomMoleculeIndex]);
+  delete boost::any_cast<ObservedValue_wCallback<QtObservedMolecule*, atomId_t> *>(_ObservedValues[AtomMolecule]);
   delete boost::any_cast<ObservedValue_wCallback<std::string, atomId_t> *>(_ObservedValues[AtomName]);
   delete boost::any_cast<ObservedValue_wCallback<Vector, atomId_t> *>(_ObservedValues[AtomPosition]);
@@ -454 +459 @@
 }
 
-const moleculeId_t& QtObservedAtom::getAtomMoleculeIndex() const
-{
-  return boost::any_cast<ObservedValue_wCallback<moleculeId_t, atomId_t> *>(ObservedValues[AtomMoleculeIndex])->get();
+QtObservedMolecule* const QtObservedAtom::getAtomMolecule() const
+{
+  return boost::any_cast<ObservedValue_wCallback<QtObservedMolecule*, atomId_t> *>(ObservedValues[AtomMolecule])->get();
 }
 

src/UIElements/Qt4/InstanceBoard/QtObservedAtom.hpp

@@ -31 +31 @@
 class atom;
 class QtObservedInstanceBoard;
+class QtObservedMolecule;
 
 /** This instance is the ObservedValue representation of a World's atom.
@@ -122 +123 @@
    * \return atom's molecule index
    */
-  const moleculeId_t& getAtomMoleculeIndex() const;
+  QtObservedMolecule* const getAtomMolecule() const;
 
   /** Getter to atom's selected status.
@@ -134 +135 @@
   void bondsChanged();
   void elementChanged();
-  void moleculeindexChanged();
+  void moleculeChanged();
   void nameChanged();
   void positionChanged();
@@ -155 +156 @@
   static atomicNumber_t updateElement(
       const boost::function<const atomId_t ()> &_getAtomIndex);
-  static moleculeId_t updateMoleculeIndex(
+  QtObservedMolecule* updateMoleculeIndex(
       const boost::function<const atomId_t ()> &_getAtomIndex);
   static std::string updateName(
@@ -173 +174 @@
     AtomElement,
     //!> contains the current atom's molecule index
-    AtomMoleculeIndex,
+    AtomMolecule,
     //!> contains the current atom position
     AtomName,
@@ -235 +236 @@
   static const Observable::channels_t AtomElementChannels;
   //!> list of channels when molecule index needs to update
-  static const Observable::channels_t AtomMoleculeIndexChannels;
+  static const Observable::channels_t AtomMoleculeChannels;
   //!> list of channels when name needs to update
   static const Observable::channels_t AtomNameChannels;

src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp

@@ -197 +197 @@
 {
   const atomId_t atomid = _atom->getAtomIndex();
-  const atomId_t atommolid = _atom->getAtomMoleculeIndex();
-  const atomId_t molid = _mol->getMolIndex();
-  ASSERT( molid == atommolid,
-      "GLWorldScene::moleculesAtomInserted() - atom "+toString(atomid)+" claims to belong to mol "
-       +toString(atommolid)+" but signal came from QtObservedMolecule with id "
-       +toString(molid)+".");
+  QtObservedMolecule* const atommol = _atom->getAtomMolecule();
+  // this ASSERT cannot work: The same molecule may get reassigned to a different
+  // molecule, when e.g. the time step changes (which triggers an update-molecules).
+  // The GUI is slow and may lack behind and thus get  to execute the event
+  // moleculeAtomInserted when the change has been already been done.
+//  ASSERT( (atommol == NULL) || (_mol == atommol),
+//      "GLWorldScene::moleculesAtomInserted() - atom "+toString(atomid)
+//      +" claims to belong to QtObservedMolecule "+toString(atommol)
+//      +" but signal came from QtObservedMolecule "+toString(_mol)+".");
   LOG(3, "INFO: GLWorldScene: Received signal atomInserted for atom "+toString(atomid)+".");
+  const moleculeId_t molid = _mol->getMolIndex();
 
   // check of molecule is already present

src/UIElements/Views/Qt4/QtInfoBox.cpp

@@ -139 +139 @@
     connect(curAtom.get(), SIGNAL(atomRemoved()), this, SLOT(clearAtomTab()));
 
-    const moleculeId_t molid = curAtom->getAtomMoleculeIndex();
+    QtObservedMolecule * const mol = curAtom->getAtomMolecule();
+    const moleculeId_t molid = mol->getMolIndex();
     if (molid != (moleculeId_t)-1) {
       QtObservedMolecule::ptr curMolecule = board->getObservedMolecule(molid);
+      ASSERT( mol == curMolecule.get(),
+          "QtInfoBox::showAtom() - mol "+toString(mol)
+          +" obtained from atom does not match mol "+toString(curMolecule.get())
+          +" obtained via id "+toString(molid));
       if (curMolecule) {
         page_mol = new QtMoleculeInfoPage(curMolecule, this);