Changeset c67518

Timestamp:

Apr 6, 2012, 11:57:23 AM (13 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:

3b229e

Parents:

42c6a47

git-author:

Michael Ankele <ankele@…> (03/30/12 14:59:47)

git-committer:

Frederik Heber <heber@…> (04/06/12 11:57:23)

Message:

GL: molecules show if they're selected (mostly dummy)

• adden new GLMoleculeObject_molecule class (without mesh)
• draws a cube if molecule is selected (does NOT use correct position/size yet!)

Location:

src/UIElements

Files:

• Makefile.am (modified) (2 diffs)
• Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) (2 diffs)
• Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) (1 diff)
• Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) (1 diff)
• Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (added)
• Views/Qt4/Qt3D/GLMoleculeObject_molecule.hpp (added)
• Views/Qt4/Qt3D/GLWorldScene.cpp (modified) (3 diffs)
• Views/Qt4/Qt3D/GLWorldScene.hpp (modified) (5 diffs)
• Views/Qt4/Qt3D/GLWorldView.cpp (modified) (4 diffs)
• Views/Qt4/Qt3D/GLWorldView.hpp (modified) (1 diff)

src/UIElements/Makefile.am

@@ -205 +205 @@
         UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp \
         UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp \
-        UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp
+        UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp \
+        UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp
 #  UIElements/Views/Qt4/dialoglight.cpp
              
@@ -237 +238 @@
         UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp \
         UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.hpp \
-        UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp
+        UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp \
+        UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.hpp
 
 QTUIUI_UIFILES = \

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

@@ -78 +78 @@
 GLMoleculeObject::~GLMoleculeObject()
 {
-   delete m_mesh;
 }
 
@@ -234 +233 @@
   }
 }
+
+
+void GLMoleculeObject::setSelected(bool value)
+{
+  if (value != m_selected){
+    m_selected = value;
+    emit selectionChanged();
+  }
+}

src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp

@@ -73 +73 @@
 
    bool selected() const { return m_selected; }
-   void setSelected(bool value) { m_selected = value; }
+   void setSelected(bool value);
 
    void initialize(QGLView *view, QGLPainter *painter);

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

@@ -195 +195 @@
       case World::SelectionChanged:
         setSelected(World::getInstance().isSelected(_atom));
-        emit selectionChanged();
         break;
       default:

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

@@ -25 +25 @@
 #include "GLMoleculeObject_atom.hpp"
 #include "GLMoleculeObject_bond.hpp"
+#include "GLMoleculeObject_molecule.hpp"
 
 #include "CodePatterns/MemDebug.hpp"
@@ -74 +75 @@
         Runner != molecules.end();
         Runner++) {
+
       // create molecule
+      moleculeInserted(*Runner);
+
       for (molecule::const_iterator atomiter = (*Runner)->begin();
           atomiter != (*Runner)->end();
@@ -133 +137 @@
   AtomsinSceneMap.erase(iter);
   delete atomObject;
+  emit changeOccured();
+}
+
+/** Adds a molecule to the scene.
+ *
+ * @param _molecule molecule to add
+ */
+void GLWorldScene::moleculeInserted(const molecule*_molecule)
+{
+  LOG(3, "INFO: GLWorldScene: Received signal moleculeInserted for atom "+toString(_molecule->getId())+".");
+  GLMoleculeObject_molecule *molObject = new GLMoleculeObject_molecule(this, _molecule);
+  MoleculeNodeMap::iterator iter = MoleculesinSceneMap.find(_molecule->getId());
+  ASSERT(iter == MoleculesinSceneMap.end(),
+      "GLWorldScene::moleculeInserted() - same molecule "+_molecule->getName()+" added again.");
+  MoleculesinSceneMap.insert( make_pair(_molecule->getId(), molObject) );
+  connect (molObject, SIGNAL(changed()), this, SIGNAL(changed()));
+  connect (molObject, SIGNAL(selectionChanged()), this, SIGNAL(changed()));
+  connect (molObject, SIGNAL(selectionChanged()), this, SIGNAL(changed()));
+  emit changeOccured();
+}
+
+/** Removes a molecule from the scene.
+ *
+ * @param _molecule molecule to remove
+ */
+void GLWorldScene::moleculeRemoved(const molecule *_molecule)
+{
+  LOG(3, "INFO: GLWorldScene: Received signal moleculeRemoved for atom "+toString(_molecule->getId())+".");
+  MoleculeNodeMap::iterator iter = MoleculesinSceneMap.find(_molecule->getId());
+  ASSERT(iter != MoleculesinSceneMap.end(),
+      "GLWorldScene::moleculeRemoved() - molecule "+_molecule->getName()+" not on display.");
+  GLMoleculeObject_molecule *molObject = iter->second;
+  molObject->disconnect();
+  MoleculesinSceneMap.erase(iter);
+  delete molObject;
   emit changeOccured();
 }

src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp

@@ -23 +23 @@
 
 #include "GLMoleculeObject_bond.hpp"
+#include "GLMoleculeObject_molecule.hpp"
 
 class atom;
+class molecule;
 
 class QGLPainter;
@@ -32 +34 @@
 class GLMoleculeObject;
 class GLMoleculeObject_atom;
+class GLMoleculeObject_molecule;
 
 /** This class contains a list of all molecules in the world.
@@ -49 +52 @@
   void changeMaterials(bool perPixel);
   QGLSceneNode* getAtom(size_t);
+  QGLSceneNode* getMolecule(size_t);
   QGLSceneNode* getBond(size_t, size_t);
 
@@ -68 +72 @@
   void atomInserted(const atom *_atom);
   void atomRemoved(const atom *_atom);
+  void moleculeInserted(const molecule *_molecule);
+  void moleculeRemoved(const molecule *_molecule);
   void bondInserted(const bond *_bond, const GLMoleculeObject_bond::SideOfBond side);
   void bondRemoved(const atomId_t leftnr, const atomId_t rightnr);
@@ -80 +86 @@
   typedef std::map< atomId_t, GLMoleculeObject_atom* > AtomNodeMap;
   typedef std::map< BondIds , GLMoleculeObject_bond* > BondNodeMap;
+  typedef std::map< moleculeId_t , GLMoleculeObject_molecule* > MoleculeNodeMap;
   AtomNodeMap AtomsinSceneMap;
   BondNodeMap BondsinSceneMap;
+  MoleculeNodeMap MoleculesinSceneMap;
 };
 

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

@@ -42 +42 @@
   connect(this, SIGNAL(atomInserted(const atom *)), worldscene, SLOT(atomInserted(const atom *)));
   connect(this, SIGNAL(atomRemoved(const atom *)), worldscene, SLOT(atomRemoved(const atom *)));
+  connect(this, SIGNAL(moleculeInserted(const molecule *)), worldscene, SLOT(moleculeInserted(const molecule *)));
+  connect(this, SIGNAL(moleculeRemoved(const molecule *)), worldscene, SLOT(moleculeRemoved(const molecule *)));
   connect(this, SIGNAL(changed()), this, SLOT(updateGL()));
 
@@ -49 +51 @@
   World::getInstance().signOn(this, World::AtomRemoved);
   World::getInstance().signOn(this, World::AtomPositionChanged);
+  World::getInstance().signOn(this, World::MoleculeInserted);
+  World::getInstance().signOn(this, World::MoleculeRemoved);
 }
 
@@ -57 +61 @@
   World::getInstance().signOff(this, World::AtomRemoved);
   World::getInstance().signOff(this, World::AtomPositionChanged);
+  World::getInstance().signOff(this, World::MoleculeInserted);
+  World::getInstance().signOff(this, World::MoleculeRemoved);
   delete worldscene;
 }
@@ -107 +113 @@
 #endif
       emit changed();
+      break;
+    }
+    case World::MoleculeInserted:
+    {
+      const molecule *_molecule = World::getInstance().lastChanged<molecule>();
+#ifdef LOG_OBSERVER
+      observerLog().addMessage() << "++ Observer " << observerLog().getName(this) << " received notification that molecule "+toString(_molecule->getId())+" has been inserted.";
+#endif
+      emit moleculeInserted(_molecule);
+      break;
+    }
+    case World::MoleculeRemoved:
+    {
+      const molecule *_molecule = World::getInstance().lastChanged<molecule>();
+#ifdef LOG_OBSERVER
+      observerLog().addMessage() << "++ Observer " << observerLog().getName(this) << " received notification that molecule "+toString(_molecule->getId())+" has been removed.";
+#endif
+      emit moleculeRemoved(_molecule);
       break;
     }

src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp

@@ -47 +47 @@
   void atomInserted(const atom *_atom);
   void atomRemoved(const atom *_atom);
+  void moleculeInserted(const molecule *_molecule);
+  void moleculeRemoved(const molecule *_molecule);
 
 protected: