Changeset b4bd0e for src/UIElements/Qt4/InstanceBoard/QtObservedInstanceBoard.cpp

Timestamp:

Apr 20, 2016, 10:58:42 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:

96f14a

Parents:

6af6a62

git-author:

Frederik Heber <heber@…> (03/15/16 10:10:54)

git-committer:

Frederik Heber <heber@…> (04/20/16 22:58:42)

Message:

Added QtObservedBond, managed by QtObservedInstanceBoard.

• QtObservedBond is special because it observes not only a bond, but also two atoms and a molecule in total.
• but the general idea is to rather have information duplicate, i.e. the left atom's position is also available via the QtObservedAtom. But in this way QtObservedBond does not depend on the QtObservedAtom being still or already present.

File:

• src/UIElements/Qt4/InstanceBoard/QtObservedInstanceBoard.cpp (modified) (11 diffs)

src/UIElements/Qt4/InstanceBoard/QtObservedInstanceBoard.cpp

@@ -62 +62 @@
       *this,
       boost::bind(&QtObservedInstanceBoard::atomcountsubjectKilled, this, _1)),
+  bondObservedValues(
+      "bond",
+      *this,
+      boost::bind(&QtObservedInstanceBoard::bondcountsubjectKilled, this, _1)),
   moleculeObservedValues(
       "molecule",
@@ -69 +73 @@
   qRegisterMetaType<ObservedValue_Index_t>("ObservedValue_Index_t");
   qRegisterMetaType<QtObservedAtom::ptr>("QtObservedAtom::ptr");
+  qRegisterMetaType<QtObservedBond::ptr>("QtObservedBond::ptr");
   qRegisterMetaType<QtObservedMolecule::ptr>("QtObservedMolecule::ptr");
 
@@ -83 +88 @@
     World::getInstance().signOff(this, World::MoleculeInserted);
   }
-  // sign off from all remaining molecules and atoms
+  // sign off from all remaining molecules, bonds, and atoms
   for (SignedOn_t::iterator iter = AtomSignedOn.begin(); !AtomSignedOn.empty();
       iter = AtomSignedOn.begin()) {
     (*iter)->signOff(this, atom::IndexChanged);
-    AtomSignedOn.erase(iter);
+    (*iter)->signOff(this, atom::BondsAdded);
+    AtomSignedOn.erase(*iter);
   }
 
@@ -108 +114 @@
   if ( iter != AtomSignedOn.end()) {
     LOG(3, "DEBUG: InstanceBoard got subjectKilled() from atom " << publisher);
-    AtomSignedOn.erase(iter);
+    AtomSignedOn.erase(iter); // only remove one
   } else {
     iter = MoleculeSignedOn.find(publisher);
@@ -176 +182 @@
           LOG(3, "DEBUG: InformationBoard signOn()s to atom " << _id);
           _atom->signOn(this, atom::IndexChanged);
+          _atom->signOn(this, atom::BondsAdded);
+          AtomSignedOn.insert( static_cast<Observable *>(const_cast<atom *>(_atom)) );
           AtomSignedOn.insert( static_cast<Observable *>(const_cast<atom *>(_atom)) );
           emit atomInserted(observedatom);
@@ -232 +240 @@
         break;
       }
+      case AtomObservable::BondsAdded:
+      {
+        const atom * _atom = dynamic_cast<atom *>(publisher);
+        const atomId_t _id = _atom->getId();
+#ifdef LOG_OBSERVER
+      observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast<Observer *>(this)) << " received notification that atom "+toString(_id)+" has been inserted.";
+#endif
+        LOG(3, "DEBUG: InformationBoard got bondInserted signal for atom " << _id);
+        if (_atom != NULL) {
+          // find the new bond by simply taking the last added to the list
+          const BondList &ListOfBonds = _atom->getListOfBonds();
+          const bond::ptr bondref = ListOfBonds.back();
+          const bondId_t bondid =
+              std::make_pair( bondref->leftatom->getId(), bondref->rightatom->getId());
+          LOG(3, "DEBUG: InformationBoard initializes QtObservedBond for " << bondid);
+          QtObservedBond::ptr observedbond(
+              new QtObservedBond(bondid, bondref, *this));
+          const ObservedValue_Index_t index = observedbond->getIndex();
+          bondObservedValues.insert(index, observedbond);
+          bondids_lookup.left.insert( std::make_pair(bondid, index) );
+          emit bondInserted(observedbond);
+        } else {
+          ELOG(1, "QtObservedInstanceBoard got BondsAdded for unknown atom id " << _id);
+        }
+        break;
+      }
       default:
         ASSERT(0, "QtObservedInstanceBoard::recieveNotification() - we cannot get here.");
@@ -239 +273 @@
     ASSERT(0, "QtObservedInstanceBoard::recieveNotification() - notification from unknown source.");
   }
-}
-
-void QtObservedInstanceBoard::atomcountsubjectKilled(ObservedValue_Index_t _id)
-{
-  LOG(3, "DEBUG: InstanceBoard emits atomRemoved for " << _id);
-  emit atomRemoved(_id);
-}
-
-void QtObservedInstanceBoard::moleculecountsubjectKilled(ObservedValue_Index_t _id)
-{
-  LOG(3, "DEBUG: InstanceBoard emits moleculeRemoved for " << _id);
-  emit moleculeRemoved(_id);
 }
 
@@ -262 +284 @@
 }
 
+const QtObservedInstanceBoard::bondId_t
+QtObservedInstanceBoard::getBondIdToIndex(ObservedValue_Index_t _id) const
+{
+  typename IdtoIndex_t<bondId_t>::right_const_iterator iter = bondids_lookup.right.find(_id);
+  ASSERT( iter != bondids_lookup.right.end(),
+      "QtObservedInstanceBoard::getBondIdToIndex() - index "
+      +toString(_id)+" is unknown.");
+  return iter->second;
+}
+
 const moleculeId_t QtObservedInstanceBoard::getMoleculeIdToIndex(ObservedValue_Index_t _id) const
 {
@@ -271 +303 @@
 }
 
+void QtObservedInstanceBoard::atomcountsubjectKilled(ObservedValue_Index_t _id)
+{
+  LOG(3, "DEBUG: InstanceBoard emits atomRemoved for " << getAtomIdToIndex(_id));
+  emit atomRemoved(_id);
+}
+
+void QtObservedInstanceBoard::bondcountsubjectKilled(ObservedValue_Index_t _id)
+{
+  LOG(3, "DEBUG: InstanceBoard emits bondRemoved for " << getBondIdToIndex(_id));
+  emit bondRemoved(_id);
+}
+
+void QtObservedInstanceBoard::moleculecountsubjectKilled(ObservedValue_Index_t _id)
+{
+  LOG(3, "DEBUG: InstanceBoard emits moleculeRemoved for " << getMoleculeIdToIndex(_id));
+  emit moleculeRemoved(_id);
+}
+
 QtObservedAtom::ptr QtObservedInstanceBoard::getObservedAtom(const atomId_t _id)
 {
@@ -279 +329 @@
 {
   return atomObservedValues.get(_id);
+}
+
+QtObservedBond::ptr QtObservedInstanceBoard::getObservedBond(const bondId_t _id)
+{
+  return bondObservedValues.get(bondids_lookup.left.at(_id));
+}
+
+QtObservedBond::ptr QtObservedInstanceBoard::getObservedBond(ObservedValue_Index_t _id)
+{
+  return bondObservedValues.get(_id);
 }
 
@@ -307 +367 @@
 }
 
+void QtObservedInstanceBoard::markObservedBondAsConnected(ObservedValue_Index_t _id)
+{
+  bondObservedValues.markObservedValuesAsConnected(_id);
+}
+
+void QtObservedInstanceBoard::markObservedBondAsDisconnected(ObservedValue_Index_t _id)
+{
+  bondObservedValues.markObservedValuesAsDisconnected(_id);
+}
+
+void QtObservedInstanceBoard::markObservedBondForErase(ObservedValue_Index_t _id)
+{
+  bondObservedValues.eraseObservedValues(_id);
+  bondids_lookup.right.erase(_id);
+}
+
 void QtObservedInstanceBoard::markObservedMoleculeAsConnected(ObservedValue_Index_t _id)
 {