Changeset 273c8a for src/UIElements/Qt4/InstanceBoard/QtObservedAtom.cpp

Timestamp:

Apr 20, 2016, 11:07:47 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:

bd6768

Parents:

7f185f9

git-author:

Frederik Heber <heber@…> (04/12/16 11:29:56)

git-committer:

Frederik Heber <heber@…> (04/20/16 23:07:47)

Message:

QtObservedAtom only offers direct access to associated const QtObservedMolecule ref.

• the molecule index is not part of the atom's state, hence cannot be directly observed. The only thing we observe is the association to the molecule. For this a O/O-signal is available and we may actively change the ref when getting this signal without breaking anything as it occurs in the same thread, hence the board can be safely accessed.
• QtObservedBond now needs to access mol index through the molecule ref.
• QtInfoBox may now conveniently access atom'smol ref directly.
• FIX: Removed static QtObservedBond::getMolecule().

File:

• src/UIElements/Qt4/InstanceBoard/QtObservedAtom.cpp (modified) (10 diffs)

src/UIElements/Qt4/InstanceBoard/QtObservedAtom.cpp

@@ -82 +82 @@
 QtObservedAtom::AtomElementChannels(1, AtomObservable::ElementChanged);
 const Observable::channels_t
-QtObservedAtom::MoleculeIndexChannels(1, AtomObservable::MoleculeChanged);
+QtObservedAtom::MoleculeChangedChannels(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[MoleculeIndex])->noteCallBackIsGone();
+  boost::any_cast<ObservedValue_wCallback<QtObservedMolecule*, ObservedValue_Index_t> *>(ObservedValues[MoleculeRef])->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
-moleculeId_t QtObservedAtom::updateMoleculeIndex(
+QtObservedMolecule* QtObservedAtom::updateMoleculeRef(
     const atom &_atom)
 {
   if (_atom.getMolecule() != NULL) {
     const moleculeId_t molid = _atom.getMolecule()->getId();
-    return molid;
+    const QtObservedMolecule::ptr mol = board.getObservedMolecule(molid);
+    ASSERT(mol,
+        "QtObservedAtom::updateMoleculeRef() - could not update the ref, "
+        +toString(molid)+" unknown to Instance board?");
+    return mol.get();
   } else {
-    return (moleculeId_t)-1;
+    return (QtObservedMolecule*)NULL;
   }
 }
@@ -340 +344 @@
   const boost::function<atomicNumber_t ()> AtomElementUpdater(
       boost::bind(&QtObservedAtom::updateElement, boost::cref(*_atomref)));
-  const boost::function<moleculeId_t ()> MoleculeIndexUpdater(
-      boost::bind(&QtObservedAtom::updateMoleculeIndex, this, boost::cref(*_atomref)));
   const boost::function<std::string ()> AtomNameUpdater(
       boost::bind(&QtObservedAtom::updateName, boost::cref(*_atomref)));
@@ -348 +350 @@
   const boost::function<bool ()> AtomSelectedUpdater(
       boost::bind(&QtObservedAtom::updateSelected, boost::cref(*_atomref)));
+  const boost::function<QtObservedMolecule* ()> MoleculeRefUpdater(
+      boost::bind(&QtObservedAtom::updateMoleculeRef, this, boost::cref(*_atomref)));
 
   _ObservedValues[AtomIndex] = new ObservedValue_wCallback<atomId_t, ObservedValue_Index_t>(
@@ -370 +374 @@
       AtomElementChannels,
       _subjectKilled);
-  _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>(
       _atomref,
@@ -398 +395 @@
       AtomSelectedChannels,
       _subjectKilled);
+  _ObservedValues[MoleculeRef] = new ObservedValue_wCallback<QtObservedMolecule*, ObservedValue_Index_t>(
+      _atomref,
+      MoleculeRefUpdater,
+      "AtomMoleculeIndex"+toString(_id),
+      MoleculeRefUpdater(),
+      MoleculeChangedChannels,
+      _subjectKilled);
 }
 
@@ -406 +410 @@
   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<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]);
   delete boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(_ObservedValues[AtomSelected]);
+  delete boost::any_cast<ObservedValue_wCallback<QtObservedMolecule*, ObservedValue_Index_t> *>(_ObservedValues[MoleculeRef]);
   _ObservedValues.clear();
 }
@@ -435 +439 @@
 }
 
-const moleculeId_t& QtObservedAtom::getMoleculeIndex() const
-{
-  return boost::any_cast<ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t> *>(ObservedValues[MoleculeIndex])->get();
-}
-
 const std::string& QtObservedAtom::getAtomName() const
 {
@@ -454 +453 @@
   return boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(ObservedValues[AtomSelected])->get();
 }
+
+const QtObservedMolecule* const QtObservedAtom::getMoleculeRef() const
+{
+  return boost::any_cast<ObservedValue_wCallback<QtObservedMolecule*, ObservedValue_Index_t> *>(ObservedValues[MoleculeRef])->get();
+}