Changeset d619338 for src/UIElements/Views

Timestamp:

Jul 24, 2015, 4:44:35 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:

28864c

Parents:

8d3ee6

git-author:

Frederik Heber <heber@…> (06/02/15 17:11:15)

git-committer:

Frederik Heber <heber@…> (07/24/15 16:44:35)

Message:

Removed lots of code in GLWorldScene that now resides in GLMoleculeObject_molecule.

• atoms and their bonds are now controlled by the latter.

Location:

src/UIElements/Views/Qt4/Qt3D

Files:

• GLWorldScene.cpp (modified) (3 diffs)
• GLWorldScene.hpp (modified) (2 diffs)

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

@@ -176 +176 @@
 }
 
-
-/** Adds an atom to the scene.
- *
- * @param _atom atom to add
- */
-void GLWorldScene::atomInserted(const atomId_t _id)
-{
-  LOG(3, "INFO: GLWorldScene: Received signal atomInserted for atom "+toString(_id)+".");
-  // find associated molecule
-  const atom * const _atom = const_cast<const World &>(World::getInstance()).
-      getAtom(AtomById(_id));
-  if (_atom != NULL) {
-    const moleculeId_t molid = _atom->getMolecule()->getId();
-    MoleculeNodeMap::const_iterator moliter = MoleculesinSceneMap.find(molid );
-    ASSERT(moliter != MoleculesinSceneMap.end(),
-        "GLWorldScene::atomAdded() - molecule with id of "+toString(molid)
-        +" atom with id "+toString(_id)+" is unknown.");
-    GLMoleculeObject_molecule *molObject = moliter->second;
-
-    // add atom to internal list
-#ifndef NDEBUG
-    AtomMoleculeMap::const_iterator atomiter = AtomsinSceneMap.find(_id);
-      ASSERT(atomiter == AtomsinSceneMap.end(),
-          "GLWorldScene::atomRemoved() - atom "+toString(_id)+" already known.");
-#endif
-    AtomsinSceneMap.insert( std::make_pair( _id, molObject ));
-
-    // inform its GlMoleculeObject_molecule.
-    molObject->atomInserted(_id);
-
-    // emit change
-    emit changeOccured();
-  } else {
-    ELOG(1, "GLWorldScene::atomInserted() - added NULL molobject to AtomsinSceneMap for id " << _id);
-    GLMoleculeObject_molecule *molObject = NULL;
-    AtomsinSceneMap.insert( std::make_pair( _id, molObject ));
-  }
-}
-
-/** Removes an atom from the scene.
- *
- * We just the id as the atom might have already been destroyed.
- *
- * @param _id id of atom to remove
- */
-void GLWorldScene::atomRemoved(const atomId_t _id)
-{
-  LOG(3, "INFO: GLWorldScene: Received signal atomRemoved for atom "+toString(_id)+".");
-  // find associated molecule
-  AtomMoleculeMap::iterator iter = AtomsinSceneMap.find(_id);
-  ASSERT(iter != AtomsinSceneMap.end(),
-      "GLWorldScene::atomRemoved() - atom "+toString(_id)+" not on display.");
-  GLMoleculeObject_molecule *molObject = iter->second;
-
-  // remove from internal list
-  AtomsinSceneMap.erase(iter);
-
-  // inform its GlMoleculeObject_molecule.
-  molObject->atomRemoved(_id);
-
-  // emit change
-  emit changeOccured();
-}
-
 /** ....
  *
@@ -331 +267 @@
 }
 
-/** Adds a bond to the scene.
- *
- * @param _bond bond to add
- * @param side which side of the bond (left or right)
- */
-void GLWorldScene::bondInserted(const bond::ptr _bond, const enum GLMoleculeObject_bond::SideOfBond _side)
-{
-  LOG(3, "INFO: GLWorldScene::bondInserted() - Adding bond "+toString(*_bond)+".");
-  //LOG(4, "INFO: Currently present bonds " << BondsinSceneMap << ".");
-  // bond partners must both belong to same atom
-  ASSERT( _bond->leftatom->getMolecule() == _bond->rightatom->getMolecule(),
-      "GLWorldScene::bondInserted() - bond partners do not belong to same molecule.");
-
-  // find associated molecule object
-  const moleculeId_t molid = _bond->leftatom->getMolecule()->getId();
-  MoleculeNodeMap::const_iterator moliter = MoleculesinSceneMap.find(molid );
-  ASSERT(moliter != MoleculesinSceneMap.end(),
-      "GLWorldScene::bondInserted() - molecule with id of "+toString(molid)
-      +" atom with id "+toString(_bond->leftatom->getId())+" is unknown.");
-  GLMoleculeObject_molecule *molObject = moliter->second;
-
-  // add to internal list
-  const GLMoleculeObject_molecule::BondIds ids =
-      GLMoleculeObject_molecule::getBondIds(_bond, _side);
-  BondMoleculeMap::const_iterator iter = BondsinSceneMap.find(ids);
-  ASSERT(iter == BondsinSceneMap.end(),
-      "GLWorldScene::bondInserted() - bond with ids "+toString(ids.first)
-      +","+toString(ids.second)+" already present.");
-  BondsinSceneMap.insert( std::make_pair( ids, molObject ));
-
-  // inform its GlMoleculeObject_molecule.
-  molObject->bondInserted(_bond, _side);
-
-  // emit change
-  emit changeOccured();
-}
-
-/** Removes a bond from the scene.
- *
- * @param _bond bond to remove
- */
-void GLWorldScene::bondRemoved(const atomId_t leftnr, const atomId_t rightnr)
-{
-  LOG(3, "INFO: GLWorldScene::bondRemoved() - Removing bond between "+toString(leftnr)+" and "+toString(rightnr)+".");
-  {
-    // left bond
-    const GLMoleculeObject_molecule::BondIds Leftids( make_pair(leftnr, rightnr) );
-    BondMoleculeMap::iterator leftiter = BondsinSceneMap.find( Leftids );
-    ASSERT(leftiter != BondsinSceneMap.end(),
-        "GLWorldScene::bondRemoved() - bond "+toString(leftnr)+"-"
-        +toString(rightnr)+" not on display.");
-    GLMoleculeObject_molecule *molObject = leftiter->second;
-
-    // remove from internal list
-    BondsinSceneMap.erase(leftiter);
-
-    // inform its GlMoleculeObject_molecule.
-    molObject->bondRemoved( leftnr, rightnr );
-  }
-
-  // emit change
-  emit changeOccured();
-}
-
 /** Adds a shape to the scene.
  *
@@ -465 +337 @@
   setSelectionMode(SelectMolecule);
 }
-
-void GLWorldScene::changeAtomId(GLMoleculeObject_atom *ob, int oldId, int newId)
-{
-  LOG(3, "INFO: GLWorldScene - change atom id " << oldId << " to " << newId << ".");
-  // Remove from map.
-  AtomMoleculeMap::iterator iter = AtomsinSceneMap.find(oldId);
-  ASSERT(iter != AtomsinSceneMap.end(),
-        "GLWorldScene::changeAtomId() - atom with old id "+toString(oldId)+" not on display.");
-  GLMoleculeObject_molecule *molObject = iter->second;
-
-  // erase by signalling removal
-  molObject->atomRemoved(oldId);
-
-  // remove from internal list
-  AtomsinSceneMap.erase(iter);
-
-  // Reinsert with new id.
-  {
-    AtomMoleculeMap::iterator iter = AtomsinSceneMap.find(newId);
-    ASSERT(iter == AtomsinSceneMap.end(),
-          "GLWorldScene::changeAtomId() - atom with new id "+toString(newId)+" already known.");
-  }
-  AtomsinSceneMap.insert( make_pair(newId, molObject) );
-
-  // inform molecule object
-  molObject->atomInserted(newId);
-}

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

@@ -80 +80 @@
 private slots:
   void atomClicked(atomId_t no);
-  void atomInserted(const atomId_t _id);
-  void atomRemoved(const atomId_t _id);
   void moleculeClicked(moleculeId_t no);
   void moleculeRemoved(const moleculeId_t _id);
   void moleculeInserted(const moleculeId_t _id);
   void worldSelectionChanged();
-  void bondInserted(const bond::ptr _bond, const GLMoleculeObject_bond::SideOfBond side);
-  void bondRemoved(const atomId_t leftnr, const atomId_t rightnr);
   void setSelectionModeAtom();
   void setSelectionModeMolecule();
-  void changeAtomId(GLMoleculeObject_atom *ob, int oldId, int newOd);
   void addShape();
   void removeShape();
@@ -104 +99 @@
 private:
 
-  typedef std::map< atomId_t, GLMoleculeObject_molecule* > AtomMoleculeMap;
-  typedef std::map< GLMoleculeObject_molecule::BondIds , GLMoleculeObject_molecule* > BondMoleculeMap;
   typedef std::map< moleculeId_t , GLMoleculeObject_molecule* > MoleculeNodeMap;
   typedef std::map< std::string , GLMoleculeObject_shape* > ShapeNodeMap;
-  AtomMoleculeMap AtomsinSceneMap;
-  BondMoleculeMap BondsinSceneMap;
   MoleculeNodeMap MoleculesinSceneMap;
   ShapeNodeMap ShapesinSceneMap;