Changeset a39d72 for src


Ignore:
Timestamp:
Aug 5, 2015, 5:32:11 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:
07b800
Parents:
015f8c
git-author:
Frederik Heber <heber@…> (07/19/15 11:35:26)
git-committer:
Frederik Heber <heber@…> (08/05/15 17:32:11)
Message:

Fixed formula usage in Qt part of code.

  • formula of a molecule is only access through ObservedValue or directly within the World's O/O system.
  • Molecule may disappear before selection event.
  • Atoms may disappear before selection event.
Location:
src/UIElements/Views/Qt4
Files:
6 edited

Legend:

Unmodified
Added
Removed

  • src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp

    r015f8c ra39d72  
    246246}
    247247
    248 void QtMoleculeList::addMoleculeItem(
    249     QStandardItem *_groupitem,
     248QList<QStandardItem *> QtMoleculeList::createMoleculeItems(
    250249    const moleculeId_t _molid,
    251     const std::string &_molecule_formula)
     250    std::string &_molecule_formula)
    252251{
    253252  QList<QStandardItem *> molItems =
    … …  
    258257  QtMoleculeItem *mol_item = dynamic_cast<QtMoleculeItem *>(molItems.front());
    259258  ASSERT( mol_item != NULL,
    260       "QtMoleculeList::addMoleculeItem() - item from factory was not a QtMoleculeItem?");
     259      "QtMoleculeList::createMoleculeItems() - item from factory was not a QtMoleculeItem?");
    261260  {
    262261    boost::recursive_mutex::scoped_lock lock(map_mutex);
    263262    MoleculeItemBiMap.left.insert( std::make_pair(_molid, mol_item) );
    264     LOG(1, "Adding" << _molecule_formula << " for " << _molid << " to MoleculeFormulaMap.");
     263  }
     264
     265  QStandardItem *formulaitem = molItems.at(QtMoleculeItem::FORMULA);
     266  ASSERT( formulaitem != NULL,
     267      "QtMoleculeList::createMoleculeItems() - Formula item not created by factory?");
     268  _molecule_formula = formulaitem->text().toStdString();
     269  {
     270    boost::recursive_mutex::scoped_lock lock(map_mutex);
     271    LOG(1, "Adding " << _molecule_formula << " for " << _molid << " to MoleculeFormulaMap.");
    265272    MoleculeFormulaMap.insert( std::make_pair( _molid, _molecule_formula) );
    266273  }
    267274//  LOG(1, "Inserting molecule " << _mol->getId() << ": " << _mol);
    268   _groupitem->appendRow(molItems);
     275  return molItems;
    269276}
    270277
    … …  
    274281  QStandardItem *groupItem = NULL;
    275282
    276   const std::string molecule_formula = _mol->getFormula().toString();
     283  // create molecule items and obtain the molecule's formula
     284  std::string molecule_formula;
     285  QList<QStandardItem *> molItems = createMoleculeItems(_mol->getId(), molecule_formula);
    277286
    278287  // new molecule type -> create new group
    … …  
    296305      "QtMoleculeList::addMolecule() - item with id "+toString(_mol->getId())
    297306      +" has no parent?");
    298 
    299   // add molecule
    300   addMoleculeItem(groupItem, _mol->getId(), molecule_formula);
     307  groupItem->appendRow(molItems);
    301308
    302309  return molecule_formula;
    … …  
    552559      "QtMoleculeList::readdItem() - mol item at "+toString(_molitem->index().row())
    553560      +" does not have a groupitem?");
    554   const molecule * const mol = _molitem->getMolecule();
     561  // get updated formula from the item
     562  QStandardItem *formulaitem =
     563      _molitem->parent()->child(_molitem->index().row(), QtMoleculeItem::FORMULA);
     564  const std::string molecule_formula = formulaitem->text().toStdString();
    555565  QList<QStandardItem *> mol_row = _molitem->parent()->takeRow(_molitem->index().row());
    556566  // ..  and re-add where new formula fits
    557   std::string molecule_formula;
    558   if (mol != NULL) {
    559     molecule_formula = mol->getFormula().toString();
    560     if (!isGroupItemPresent(molecule_formula)) {
    561       // add new group item and formula entry
    562        addGroupItem(groupitem, molecule_formula);
    563     } else {
    564       groupitem = FormulaToGroupItem(molecule_formula);
    565     }
    566     ASSERT( groupitem != NULL,
    567         "QtMoleculeList::readdItem() - failed to create a sensible new groupitem");
    568     // finally add again
    569     groupitem->appendRow(mol_row);
     567  if (!isGroupItemPresent(molecule_formula)) {
     568    // add new group item and formula entry
     569     addGroupItem(groupitem, molecule_formula);
    570570  } else {
    571     for (QList<QStandardItem *>::iterator iter = mol_row.begin();
    572         iter != mol_row.end(); ++iter)
    573       delete *iter;
    574   }
     571    groupitem = FormulaToGroupItem(molecule_formula);
     572  }
     573  ASSERT( groupitem != NULL,
     574      "QtMoleculeList::readdItem() - failed to create a sensible new groupitem");
     575  // finally add again
     576  groupitem->appendRow(mol_row);
    575577
    576578  return molecule_formula;

  • src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.hpp

    r015f8c ra39d72  
    101101  std::string addMolecule(const molecule * const _mol);
    102102  void addGroupItem(QStandardItem *&mainitem, const std::string &_molecule_formula);
    103   void addMoleculeItem(QStandardItem *_groupitem, const moleculeId_t _molid, const std::string &molecule_formula);
     103  QList<QStandardItem *> createMoleculeItems(const moleculeId_t _molid, std::string &molecule_formula);
    104104  void removeMoleculeItem(QtMoleculeItem * const _item);
    105105  int setOccurrence(QStandardItem * const _groupitem);

  • src/UIElements/Views/Qt4/MoleculeList/QtMoleculeListView.cpp

    r015f8c ra39d72  
    163163
    164164  const QtMoleculeList *moleculelist = dynamic_cast<const QtMoleculeList *>(model());
    165   QModelIndex index = moleculelist->MoleculeIdToIndex(_id);
    166   ASSERT( !selectionModel()->isSelected(index),
    167       "QtMoleculeListView::MoleculeSelected() - row to molecule "
    168       +toString(_id)+" is already selected.");
    169 
    170   // select the full row
    171   expand(index);
    172   selectionModel()->select(index, QItemSelectionModel::Select | QItemSelectionModel::Rows);
     165  if (moleculelist->isMoleculeItemPresent(_id)) {
     166    QModelIndex index = moleculelist->MoleculeIdToIndex(_id);
     167//    ASSERT( !selectionModel()->isSelected(index),
     168//        "QtMoleculeListView::MoleculeSelected() - row to molecule "
     169//        +toString(_id)+" is already selected.");
     170
     171    // select the full row
     172    expand(index);
     173    selectionModel()->select(index, QItemSelectionModel::Select | QItemSelectionModel::Rows);
     174  }
    173175
    174176  selecting = false;
    … …  
    183185
    184186  const QtMoleculeList *moleculelist = dynamic_cast<const QtMoleculeList *>(model());
    185   QModelIndex index = moleculelist->MoleculeIdToIndex(_id);
    186   ASSERT( selectionModel()->isSelected(index),
    187       "QtMoleculeListView::MoleculeSelected() - row to molecule "
    188       +toString(_id)+" is already unselected.");
    189 
    190   // unselect the full row
    191   expand(index);
    192   selectionModel()->select(index, QItemSelectionModel::Deselect | QItemSelectionModel::Rows);
     187  if (moleculelist->isMoleculeItemPresent(_id)) {
     188    QModelIndex index = moleculelist->MoleculeIdToIndex(_id);
     189//    ASSERT( selectionModel()->isSelected(index),
     190//        "QtMoleculeListView::MoleculeSelected() - row to molecule "
     191//        +toString(_id)+" is already unselected.");
     192
     193    // unselect the full row
     194    expand(index);
     195    selectionModel()->select(index, QItemSelectionModel::Deselect | QItemSelectionModel::Rows);
     196  }
    193197
    194198  selecting = false;

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

    r015f8c ra39d72  
    110110  resetElement();
    111111
     112  m_selected = const_cast<const World &>(World::getInstance()).isAtomSelected(_id);
     113
    112114  // sign On
    113115  activateObserver();

  • src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp

    r015f8c ra39d72  
    146146  setMaterial(getMaterial(1));
    147147
     148  m_selected = const_cast<const World &>(World::getInstance()).isMoleculeSelected(_molid);
     149
    148150  // initially, atoms and bonds should be visible
    149151  m_visible = false;
    … …  
    212214  setMaterial(getMaterial(1));
    213215
     216  m_selected = const_cast<const World &>(World::getInstance()).isMoleculeSelected(_molid);
     217
    214218  // initially, atoms and bonds should be visible
    215219  m_visible = false;
    … …  
    459463{
    460464  AtomNodeMap::iterator iter = AtomsinSceneMap.find(_id);
    461   ASSERT( iter != AtomsinSceneMap.end(),
    462       "GLMoleculeObject_molecule::AtomSelected() - atom "+toString(_id)
    463       +" unknown to GLMoleculeObject_molecule.");
    464   QMetaObject::invokeMethod(iter->second,        // pointer to a QObject
     465  if (iter != AtomsinSceneMap.end())
     466    QMetaObject::invokeMethod(iter->second,        // pointer to a QObject
    465467                            "Selected",       // member name (no parameters here)
    466468                            Qt::QueuedConnection);     // connection type
     469  else
     470    ELOG(2, "GLMoleculeObject_molecule::AtomSelected() - atom "
     471        << _id << " unknown to GLMoleculeObject_molecule.");
    467472}
    468473
    … …  
    470475{
    471476  AtomNodeMap::iterator iter = AtomsinSceneMap.find(_id);
    472   ASSERT( iter != AtomsinSceneMap.end(),
    473       "GLMoleculeObject_molecule::AtomUnselected() - atom "+toString(_id)
    474       +" unknown to GLMoleculeObject_molecule.");
    475   QMetaObject::invokeMethod(iter->second,        // pointer to a QObject
     477  if (iter != AtomsinSceneMap.end())
     478    QMetaObject::invokeMethod(iter->second,        // pointer to a QObject
    476479                            "Unselected",       // member name (no parameters here)
    477480                            Qt::QueuedConnection);     // connection type
     481  else ELOG(2,  "GLMoleculeObject_molecule::AtomUnselected() - atom "
     482      << _id << " unknown to GLMoleculeObject_molecule.");
    478483}
    479484
    … …  
    567572        break;
    568573    }
    569   } else
    570     ASSERT(0, "GLMoleculeObject_molecule::recieveNotification() - received notification from unexpected source.");
     574  }
    571575}
    572576

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

    r015f8c ra39d72  
    482482{
    483483  MoleculeNodeMap::iterator iter = MoleculesinSceneMap.find(_molid);
    484   ASSERT( iter != MoleculesinSceneMap.end(),
    485       "GLWorldScene::AtomSelected() - molecule "+toString(_molid)
    486       +" unknown to GLWorldScene.");
    487   QMetaObject::invokeMethod(iter->second,        // pointer to a QObject
     484  if (iter != MoleculesinSceneMap.end())
     485    QMetaObject::invokeMethod(iter->second,        // pointer to a QObject
    488486                            "AtomSelected",       // member name (no parameters here)
    489487                            Qt::QueuedConnection,     // connection type
    490488                            Q_ARG(const atomId_t, _id));     // parameters
     489  else
     490    ELOG(2, "DEBUG: GLWorldScene::AtomSelected() - molecule " <<
     491        _molid << " unknown to GLWorldScene.");
    491492}
    492493
    … …  
    494495{
    495496  MoleculeNodeMap::iterator iter = MoleculesinSceneMap.find(_molid);
    496   ASSERT( iter != MoleculesinSceneMap.end(),
    497       "GLWorldScene::AtomUnselected() - molecule "+toString(_molid)
    498       +" unknown to GLWorldScene.");
    499   QMetaObject::invokeMethod(iter->second,        // pointer to a QObject
     497  if (iter != MoleculesinSceneMap.end())
     498    QMetaObject::invokeMethod(iter->second,        // pointer to a QObject
    500499                            "AtomUnselected",       // member name (no parameters here)
    501500                            Qt::QueuedConnection,     // connection type
    502501                            Q_ARG(const atomId_t, _id));     // parameters
     502  else
     503    ELOG(2, "GLWorldScene::AtomUnselected() - molecule "
     504        << _molid << " unknown to GLWorldScene.");
    503505}
    504506
    … …  
    506508{
    507509  MoleculeNodeMap::iterator iter = MoleculesinSceneMap.find(_molid);
    508   ASSERT( iter != MoleculesinSceneMap.end(),
    509       "GLWorldScene::MoleculeSelected() - molecule "+toString(_molid)
    510       +" unknown to GLWorldScene.");
    511   QMetaObject::invokeMethod(iter->second,        // pointer to a QObject
     510  if (iter != MoleculesinSceneMap.end())
     511    QMetaObject::invokeMethod(iter->second,        // pointer to a QObject
    512512                            "Selected",       // member name (no parameters here)
    513513                            Qt::QueuedConnection);     // connection type
     514  else
     515    ELOG(2, "GLWorldScene::MoleculeSelected() - molecule "
     516        << _molid << " unknown to GLWorldScene.");
    514517}
    515518
    … …  
    517520{
    518521  MoleculeNodeMap::iterator iter = MoleculesinSceneMap.find(_molid);
    519   ASSERT( iter != MoleculesinSceneMap.end(),
    520       "GLWorldScene::MoleculeUnselected() - molecule "+toString(_molid)
    521       +" unknown to GLWorldScene.");
    522   QMetaObject::invokeMethod(iter->second,        // pointer to a QObject
     522  if (iter != MoleculesinSceneMap.end())
     523    QMetaObject::invokeMethod(iter->second,        // pointer to a QObject
    523524                            "Unselected",       // member name (no parameters here)
    524525                            Qt::QueuedConnection);     // connection type
    525 }
     526  else
     527    ELOG(2, "GLWorldScene::MoleculeUnselected() - molecule "
     528        << _molid << " unknown to GLWorldScene.");
     529}
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