Changeset 96f14a for src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp

Timestamp:

Apr 20, 2016, 10:58:43 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:

d48a16

Parents:

b4bd0e

git-author:

Frederik Heber <heber@…> (03/24/16 13:26:51)

git-committer:

Frederik Heber <heber@…> (04/20/16 22:58:43)

Message:

Modified all GLMoleculeObjects and GLWorldScene to the new QtObservedBond.

• GLWorldScene transmits bondInserted/bondRemoved similarly to those for the atoms to the molecule if aLready present and otherwise into the MissedStateMap.

File:

• src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) (4 diffs)

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

@@ -77 +77 @@
   connect( ObservedAtom.get(), SIGNAL(elementChanged()), this, SLOT(resetElement()));
   connect( ObservedAtom.get(), SIGNAL(positionChanged()), this, SLOT(resetPosition()));
-  connect( ObservedAtom.get(), SIGNAL(bondsChanged()), this, SLOT(resetBonds()));
   connect( ObservedAtom.get(), SIGNAL(selectedChanged()), this, SLOT(resetSelected()));
-
-  // use that ObservedValues::AtomBonds is always up-to-date
-  // don't call here, is done by GLMoleculeObject_molecule
-//  resetBonds();
-
 }
 
@@ -104 +98 @@
 {
   const Vector Position = ObservedAtom->getAtomPosition();
-  LOG(4, "INFO: GLMoleculeObject_atom::resetIndex() - new position is "+toString(Position)+".");
+  LOG(4, "INFO: GLMoleculeObject_atom::resetPosition() - new position is "+toString(Position)+".");
   setPosition(QVector3D(Position[0], Position[1], Position[2]));
 }
@@ -118 +112 @@
     elementno = 1;
   }
-  LOG(4, "INFO: GLMoleculeObject_atom::resetIndex() - new element number is "+toString(elementno)+".");
+  LOG(4, "INFO: GLMoleculeObject_atom::resetElement() - new element number is "+toString(elementno)+".");
 
   // set materials
   QGLMaterial *elementmaterial = getMaterial(elementno);
   ASSERT(elementmaterial != NULL,
-      "GLMoleculeObject_atom::GLMoleculeObject_atom() - QGLMaterial ref from getter function is NULL.");
+      "GLMoleculeObject_atom::resetElement() - QGLMaterial ref from getter function is NULL.");
   setMaterial(elementmaterial);
 
@@ -134 +128 @@
   }
   setScale( radius / 4. );
-}
-
-void GLMoleculeObject_atom::resetBonds()
-{
-  QtObservedAtom::ListOfBonds_t ListOfBonds_new = ObservedAtom->getAtomBonds();
-  std::sort(ListOfBonds_new.begin(), ListOfBonds_new.end());
-  QtObservedAtom::ListOfBonds_t BondsToAdd;
-  std::set_difference(
-      ListOfBonds_new.begin(), ListOfBonds_new.end(),
-      ListOfBonds.begin(), ListOfBonds.end(),
-      std::back_inserter(BondsToAdd));
-  QtObservedAtom::ListOfBonds_t BondsToRemove;
-  std::set_difference(
-      ListOfBonds.begin(), ListOfBonds.end(),
-      ListOfBonds_new.begin(), ListOfBonds_new.end(),
-      std::back_inserter(BondsToRemove));
-  for (QtObservedAtom::ListOfBonds_t::const_iterator iter = BondsToAdd.begin();
-      iter != BondsToAdd.end();
-      ++iter) {
-    const GLMoleculeObject_bond::SideOfBond side = (iter->first == ObservedAtom->getAtomIndex()) ?
-        GLMoleculeObject_bond::left : GLMoleculeObject_bond::right;
-    emit BondsAdded(iter->first, iter->second, side);
-  }
-  for (QtObservedAtom::ListOfBonds_t::const_iterator iter = BondsToRemove.begin();
-      iter != BondsToRemove.end();
-      ++iter) {
-    emit BondsRemoved(iter->first, iter->second);
-  }
-  ListOfBonds = ListOfBonds_new;
 }