Changeset 273c8a for src/UIElements/Qt4/InstanceBoard/QtObservedBond.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/QtObservedBond.cpp (modified) (4 diffs)

src/UIElements/Qt4/InstanceBoard/QtObservedBond.cpp

@@ -52 +52 @@
 using namespace boost::assign;
 
-static const Observable::channels_t getAllObservedAtomChannels()
-{
-  Observable::channels_t channels;
-  channels +=
-      AtomObservable::IndexChanged,
-      AtomObservable::ElementChanged,
-      AtomObservable::PositionChanged;
-  return channels;
-}
-
-static const molecule * getMolecule(const bond::ptr _bond)
-{
-  ASSERT( _bond->leftatom->getMolecule() == _bond->rightatom->getMolecule(),
-      "getMolecule() - leftatom and rightatom belong to different molecules.");
-  return _bond->leftatom->getMolecule();
-}
-
-static const molecule * const getMoleculeConst(const bond::ptr _bond)
-{
-  ASSERT( _bond->leftatom->getMolecule() == _bond->rightatom->getMolecule(),
-      "getMolecule() - leftatom and rightatom belong to different molecules.");
-  return _bond->leftatom->getMolecule();
-}
-
 template <class T>
 Observable * const getObservable(const T * _ptr)
@@ -87 +63 @@
   const QtObservedBond::ObservableCount_t returnlist =
       boost::assign::list_of< QtObservedBond::ObservableCount_t::value_type >
-            ( getObservable(_bond.get()), 1)
-            ( getObservable(_bond->leftatom), getAllObservedAtomChannels().size())
-            ( getObservable(_bond->rightatom), getAllObservedAtomChannels().size())
-            ( getObservable(getMolecule(_bond)), 1);
+            ( getObservable(_bond.get()), 1);
   return returnlist;
 }
-
 
 // static entities
@@ -388 +360 @@
 const moleculeId_t QtObservedBond::getLeftMoleculeIndex() const
 {
-  return leftatom->getMoleculeIndex();
+  if (leftatom->getMoleculeRef() != NULL)
+    return leftatom->getMoleculeRef()->getMolIndex();
+  else
+    return (moleculeId_t)-1;
 }
 
@@ -408 +383 @@
 const moleculeId_t QtObservedBond::getRightMoleculeIndex() const
 {
-  return rightatom->getMoleculeIndex();
-}
+  if (rightatom->getMoleculeRef() != NULL)
+    return rightatom->getMoleculeRef()->getMolIndex();
+  else
+    return (moleculeId_t)-1;
+}