Changeset 53059e for src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp

Timestamp:

Apr 11, 2012, 4:52:37 PM (14 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:

3e93332

Parents:

c0ed1e (diff), 3927ef (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

git-author:

Frederik Heber <heber@…> (04/06/12 11:59:28)

git-committer:

Frederik Heber <heber@…> (04/11/12 16:52:37)

Message:

Merge branch 'michi-track-molecules' into stable

Conflicts:

src/World.hpp

• World had removed NotificationType MoleculeChange but added SelectionChanged.
• FIX: World::AtomPositionChanged is no more, GLWorldView listens to AtomObserver instead.

File:

• src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified) (6 diffs)

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

@@ -39 +39 @@
 #include "LinearAlgebra/Vector.hpp"
 
-static QGLSceneNode *createBond(QObject *parent, double distance)
+static QGLSceneNode *createBond(QObject *parent)
 {
    QGLBuilder builder;
-   QGLCylinder cylinder(.25,.25,.25);
-   cylinder.setHeight(distance);
+   QGLCylinder cylinder(.25,.25,1.0,16);
    builder << cylinder;
    QGLSceneNode *n = builder.finalizedSceneNode();
@@ -50 +49 @@
 }
 
-GLMoleculeObject_bond::GLMoleculeObject_bond(QObject *parent, const bond *bondref, const double distance, const enum SideOfBond side) :
-  GLMoleculeObject(createBond(parent, distance), parent),
+GLMoleculeObject_bond::GLMoleculeObject_bond(QObject *parent, const bond *bondref, const enum SideOfBond side) :
+  GLMoleculeObject(createBond(parent), parent),
   Observer(std::string("GLMoleculeObject_bond")
       +toString(bondref->leftatom->getId())
@@ -61 +60 @@
   // sign on as observer (obtain non-const instance before)
   _bond->signOn(this, BondObservable::BondRemoved);
-
-  Vector Position;
-  Vector OtherPosition;
+  _bond->leftatom->signOn(this, AtomObservable::PositionChanged);
+  _bond->rightatom->signOn(this, AtomObservable::PositionChanged);
+
   size_t elementno = 0;
   switch (BondSide) {
     case left:
-      Position = _bond->leftatom->getPosition();
-      OtherPosition = _bond->rightatom->getPosition();
       if (_bond->leftatom->getType() != NULL) {
         elementno = _bond->leftatom->getType()->getAtomicNumber();
@@ -76 +73 @@
       break;
     case right:
-      Position = _bond->rightatom->getPosition();
-      OtherPosition = _bond->leftatom->getPosition();
       if (_bond->rightatom->getType() != NULL) {
         elementno = _bond->rightatom->getType()->getAtomicNumber();
@@ -93 +88 @@
   QGLMaterial *elementmaterial = getMaterial(elementno);
   setMaterial(elementmaterial);
+
+  resetPosition();
+}
+
+GLMoleculeObject_bond::~GLMoleculeObject_bond()
+{
+  // sign on as observer (obtain non-const instance before)
+  _bond->signOff(this, BondObservable::BondRemoved);
+  _bond->leftatom->signOff(this, AtomObservable::PositionChanged);
+  _bond->rightatom->signOff(this, AtomObservable::PositionChanged);
+
+  LOG(2, "INFO: Destroying  GLMoleculeObject_bond to bond " << *_bond << " and side " << BondSide << ".");
+}
+
+void GLMoleculeObject_bond::update(Observable *publisher)
+{
+#ifdef LOG_OBSERVER
+  observerLog().addMessage() << "++ Update of Observer " << observerLog().getName(this) << " from bond " << *_bond << ".";
+#endif
+}
+
+void GLMoleculeObject_bond::subjectKilled(Observable *publisher)
+{
+  LOG(2, "INFO: Received subjectKilled from " << *_bond << ".");
+  switch (BondSide) {
+    case left:
+      emit BondRemoved(_bond->leftatom->getId(), _bond->rightatom->getId());
+      break;
+    case right:
+      emit BondRemoved(_bond->rightatom->getId(), _bond->leftatom->getId());
+      break;
+    default:
+      ASSERT(0,
+          "GLMoleculeObject_bond::subjectKilled() - side is not a valid argument: "+toString(BondSide)+".");
+      break;
+  }
+  delete this;
+}
+
+void GLMoleculeObject_bond::recieveNotification(Observable *publisher, Notification_ptr notification)
+{
+#ifdef LOG_OBSERVER
+  observerLog().addMessage() << "++ Update of Observer "<< observerLog().getName(this)
+      << " received notification from bond " << *_bond << " for channel "
+      << notification->getChannelNo() << ".";
+#endif
+  if (publisher == dynamic_cast<const Observable*>(_bond)){
+    // from the bond
+    switch (notification->getChannelNo()) {
+      case BondObservable::BondRemoved:
+        LOG(2, "INFO: Received notification of BondRemoved from " << *_bond << ".");
+        switch (BondSide) {
+          case left:
+            emit BondRemoved(_bond->leftatom->getId(), _bond->rightatom->getId());
+            break;
+          case right:
+            emit BondRemoved(_bond->rightatom->getId(), _bond->leftatom->getId());
+            break;
+          default:
+            ASSERT(0,
+                "GLMoleculeObject_bond::recieveNotification() - side is not a valid argument: "+toString(BondSide)+".");
+            break;
+        }
+        delete this;
+        break;
+          default:
+            break;
+    }
+  }else{
+    // from an atom
+    switch (notification->getChannelNo()) {
+      case AtomObservable::PositionChanged:
+        LOG(2, "INFO: Received notification of PositionChanged.");
+        resetPosition();
+        emit changed();
+    }
+  }
+}
+
+void GLMoleculeObject_bond::resetPosition()
+{
+  Vector Position;
+  Vector OtherPosition;
+  switch (BondSide) {
+    case left:
+      Position = _bond->leftatom->getPosition();
+      OtherPosition = _bond->rightatom->getPosition();
+      break;
+    case right:
+      Position = _bond->rightatom->getPosition();
+      OtherPosition = _bond->leftatom->getPosition();
+      break;
+    default:
+      ASSERT(0,
+          "GLMoleculeObject_bond::resetPosition() - side is not a valid argument: "+toString(BondSide)+".");
+      break;
+  }
+  const double distance =
+      Position.distance(OtherPosition)/2.;
+  setScaleZ(distance);
 
   // calculate position
@@ -123 +218 @@
   setRotationAngle(alpha/M_PI*180.);
 }
-
-GLMoleculeObject_bond::~GLMoleculeObject_bond()
-{
-  // sign on as observer (obtain non-const instance before)
-  _bond->signOff(this, BondObservable::BondRemoved);
-
-  LOG(2, "INFO: Destroying  GLMoleculeObject_bond to bond " << *_bond << " and side " << BondSide << ".");
-}
-
-void GLMoleculeObject_bond::update(Observable *publisher)
-{
-#ifdef LOG_OBSERVER
-  observerLog().addMessage() << "++ Update of Observer " << observerLog().getName(this) << " from bond " << *_bond << ".";
-#endif
-}
-
-void GLMoleculeObject_bond::subjectKilled(Observable *publisher)
-{
-  LOG(2, "INFO: Received subjectKilled from " << *_bond << ".");
-  switch (BondSide) {
-    case left:
-      emit BondRemoved(_bond->leftatom->getId(), _bond->rightatom->getId());
-      break;
-    case right:
-      emit BondRemoved(_bond->rightatom->getId(), _bond->leftatom->getId());
-      break;
-    default:
-      ASSERT(0,
-          "GLMoleculeObject_bond::subjectKilled() - side is not a valid argument: "+toString(BondSide)+".");
-      break;
-  }
-  delete this;
-}
-
-void GLMoleculeObject_bond::recieveNotification(Observable *publisher, Notification_ptr notification)
-{
-#ifdef LOG_OBSERVER
-  observerLog().addMessage() << "++ Update of Observer "<< observerLog().getName(this)
-      << " received notification from bond " << *_bond << " for channel "
-      << notification->getChannelNo() << ".";
-#endif
-  switch (notification->getChannelNo()) {
-    case BondObservable::BondRemoved:
-      LOG(2, "INFO: Received notification of BondRemoved from " << *_bond << ".");
-      switch (BondSide) {
-        case left:
-          emit BondRemoved(_bond->leftatom->getId(), _bond->rightatom->getId());
-          break;
-        case right:
-          emit BondRemoved(_bond->rightatom->getId(), _bond->leftatom->getId());
-          break;
-        default:
-          ASSERT(0,
-              "GLMoleculeObject_bond::recieveNotification() - side is not a valid argument: "+toString(BondSide)+".");
-          break;
-      }
-      delete this;
-      break;
-    default:
-      break;
-  }
-}