Changeset 785d89 for src/UIElements

Timestamp:

Apr 20, 2016, 11:06:59 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:

f1b5ca

Parents:

4112691

git-author:

Frederik Heber <heber@…> (04/07/16 16:14:04)

git-committer:

Frederik Heber <heber@…> (04/20/16 23:06:59)

Message:

FIX: QtObservedAtom: getAtomMolecule() -> getMoleculeIndex().

• changed QtInfoBox and QtObservedBond::getMoleculeIndex() which used it.

Location:

src/UIElements

Files:

• Qt4/InstanceBoard/QtObservedAtom.cpp (modified) (7 diffs)
• Qt4/InstanceBoard/QtObservedAtom.hpp (modified) (4 diffs)
• Qt4/InstanceBoard/QtObservedBond.cpp (modified) (1 diff)
• Qt4/InstanceBoard/QtObservedBond.hpp (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::AtomMoleculeChannels(1, AtomObservable::MoleculeChanged);
+QtObservedAtom::MoleculeIndexChannels(1, AtomObservable::MoleculeChanged);
 const Observable::channels_t
 QtObservedAtom::AtomNameChannels(1, AtomObservable::NameChanged);
@@ -120 +120 @@
   boost::any_cast<ObservedValue_wCallback<ListOfBonds_t, ObservedValue_Index_t> *>(ObservedValues[AtomBonds])->noteCallBackIsGone();
   boost::any_cast<ObservedValue_wCallback<atomicNumber_t, ObservedValue_Index_t> *>(ObservedValues[AtomElement])->noteCallBackIsGone();
-  boost::any_cast<ObservedValue_wCallback<QtObservedMolecule*, ObservedValue_Index_t> *>(ObservedValues[AtomMolecule])->noteCallBackIsGone();
+  boost::any_cast<ObservedValue_wCallback<QtObservedMolecule*, ObservedValue_Index_t> *>(ObservedValues[MoleculeIndex])->noteCallBackIsGone();
   boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[AtomName])->noteCallBackIsGone();
   boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(ObservedValues[AtomPosition])->noteCallBackIsGone();
@@ -178 +178 @@
 inline
 #endif
-QtObservedMolecule* QtObservedAtom::updateMoleculeIndex(
+moleculeId_t QtObservedAtom::updateMoleculeIndex(
     const atom &_atom)
 {
   if (_atom.getMolecule() != NULL) {
     const moleculeId_t molid = _atom.getMolecule()->getId();
-      QtObservedMolecule* mol = board.getObservedMolecule(molid).get();
-      if (mol != NULL)
-        return mol;
-      else
-        return (QtObservedMolecule*)NULL;
+    return molid;
   } else {
-    return (QtObservedMolecule*)NULL;
+    return (moleculeId_t)-1;
   }
 }
@@ -344 +340 @@
   const boost::function<atomicNumber_t ()> AtomElementUpdater(
       boost::bind(&QtObservedAtom::updateElement, boost::cref(*_atomref)));
-  const boost::function<QtObservedMolecule* ()> AtomMoleculeUpdater(
+  const boost::function<moleculeId_t ()> MoleculeIndexUpdater(
       boost::bind(&QtObservedAtom::updateMoleculeIndex, this, boost::cref(*_atomref)));
   const boost::function<std::string ()> AtomNameUpdater(
@@ -374 +370 @@
       AtomElementChannels,
       _subjectKilled);
-  _ObservedValues[AtomMolecule] = new ObservedValue_wCallback<QtObservedMolecule*, ObservedValue_Index_t>(
-      _atomref,
-      AtomMoleculeUpdater,
-      "AtomMolecule"+toString(_id),
-      AtomMoleculeUpdater(),
-      AtomMoleculeChannels,
+  _ObservedValues[MoleculeIndex] = new ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t>(
+      _atomref,
+      MoleculeIndexUpdater,
+      "AtomMoleculeIndex"+toString(_id),
+      MoleculeIndexUpdater(),
+      MoleculeIndexChannels,
       _subjectKilled);
   _ObservedValues[AtomName] = new ObservedValue_wCallback<std::string, ObservedValue_Index_t>(
@@ -410 +406 @@
   delete boost::any_cast<ObservedValue_wCallback<ListOfBonds_t, ObservedValue_Index_t> *>(_ObservedValues[AtomBonds]);
   delete boost::any_cast<ObservedValue_wCallback<atomicNumber_t, ObservedValue_Index_t> *>(_ObservedValues[AtomElement]);
-  delete boost::any_cast<ObservedValue_wCallback<QtObservedMolecule*, ObservedValue_Index_t> *>(_ObservedValues[AtomMolecule]);
+  delete boost::any_cast<ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t> *>(_ObservedValues[MoleculeIndex]);
   delete boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(_ObservedValues[AtomName]);
   delete boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(_ObservedValues[AtomPosition]);
@@ -439 +435 @@
 }
 
-QtObservedMolecule* const QtObservedAtom::getAtomMolecule() const
-{
-  return boost::any_cast<ObservedValue_wCallback<QtObservedMolecule*, ObservedValue_Index_t> *>(ObservedValues[AtomMolecule])->get();
+const moleculeId_t& QtObservedAtom::getMoleculeIndex() const
+{
+  return boost::any_cast<ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t> *>(ObservedValues[MoleculeIndex])->get();
 }
 

src/UIElements/Qt4/InstanceBoard/QtObservedAtom.hpp

@@ -140 +140 @@
    * \return atom's molecule index
    */
-  QtObservedMolecule* const getAtomMolecule() const;
+  const moleculeId_t& getMoleculeIndex() const;
 
   /** Getter to atom's selected status.
@@ -171 +171 @@
   static ListOfBonds_t updateBonds(const atom &_atom);
   static atomicNumber_t updateElement(const atom &_atom);
-  QtObservedMolecule* updateMoleculeIndex(const atom &_atom);
+  moleculeId_t updateMoleculeIndex(const atom &_atom);
   static std::string updateName(const atom &_atom);
   static Vector updatePosition(const atom &_atom);
@@ -185 +185 @@
     AtomElement,
     //!> contains the current atom's molecule index
-    AtomMolecule,
+    MoleculeIndex,
     //!> contains the current atom position
     AtomName,
@@ -248 +248 @@
   static const Observable::channels_t AtomElementChannels;
   //!> list of channels when molecule index needs to update
-  static const Observable::channels_t AtomMoleculeChannels;
+  static const Observable::channels_t MoleculeIndexChannels;
   //!> list of channels when name needs to update
   static const Observable::channels_t AtomNameChannels;

src/UIElements/Qt4/InstanceBoard/QtObservedBond.cpp

@@ -424 +424 @@
 }
 
-const moleculeId_t& QtObservedBond::getMoleculeIndex() const
-{
-  const QtObservedMolecule * leftmol = leftatom->getAtomMolecule();
-  const QtObservedMolecule * rightmol = rightatom->getAtomMolecule();
-  ASSERT( leftmol == rightmol,
+const moleculeId_t QtObservedBond::getMoleculeIndex() const
+{
+  const moleculeId_t leftmolid = leftatom->getMoleculeIndex();
+  const moleculeId_t rightmolid = rightatom->getMoleculeIndex();
+  ASSERT( leftmolid == rightmolid,
       "QtObservedBond::getMoleculeIndex() - left and right atom belong to different molecules, "
-      +toString(leftmol)+" vs. "+toString(rightmol));
-  return leftmol->getMolIndex();
-}
+      +toString(leftmolid)+" vs. "+toString(rightmolid));
+  return leftmolid;
+}

src/UIElements/Qt4/InstanceBoard/QtObservedBond.hpp

@@ -163 +163 @@
    * \return bond's molecule index
    */
-  const moleculeId_t& getMoleculeIndex() const;
+  const moleculeId_t getMoleculeIndex() const;
 
   //!> typedef for internal observable counter maps

src/UIElements/Views/Qt4/QtInfoBox.cpp

@@ -139 +139 @@
     connect(curAtom.get(), SIGNAL(atomRemoved()), this, SLOT(clearAtomTab()));
 
-    QtObservedMolecule * const mol = curAtom->getAtomMolecule();
-    const moleculeId_t molid = mol->getMolIndex();
+    const moleculeId_t molid = curAtom->getMoleculeIndex();
     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);