Changeset a39d72 for src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp

Timestamp:

Aug 5, 2015, 5:32:11 PM (10 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.

File:

• src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp (modified) (5 diffs)

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

@@ -246 +246 @@
 }
 
-void QtMoleculeList::addMoleculeItem(
-    QStandardItem *_groupitem,
+QList<QStandardItem *> QtMoleculeList::createMoleculeItems(
     const moleculeId_t _molid,
-    const std::string &_molecule_formula)
+    std::string &_molecule_formula)
 {
   QList<QStandardItem *> molItems =
@@ -258 +257 @@
   QtMoleculeItem *mol_item = dynamic_cast<QtMoleculeItem *>(molItems.front());
   ASSERT( mol_item != NULL,
-      "QtMoleculeList::addMoleculeItem() - item from factory was not a QtMoleculeItem?");
+      "QtMoleculeList::createMoleculeItems() - item from factory was not a QtMoleculeItem?");
   {
     boost::recursive_mutex::scoped_lock lock(map_mutex);
     MoleculeItemBiMap.left.insert( std::make_pair(_molid, mol_item) );
-    LOG(1, "Adding" << _molecule_formula << " for " << _molid << " to MoleculeFormulaMap.");
+  }
+
+  QStandardItem *formulaitem = molItems.at(QtMoleculeItem::FORMULA);
+  ASSERT( formulaitem != NULL,
+      "QtMoleculeList::createMoleculeItems() - Formula item not created by factory?");
+  _molecule_formula = formulaitem->text().toStdString();
+  {
+    boost::recursive_mutex::scoped_lock lock(map_mutex);
+    LOG(1, "Adding " << _molecule_formula << " for " << _molid << " to MoleculeFormulaMap.");
     MoleculeFormulaMap.insert( std::make_pair( _molid, _molecule_formula) );
   }
 //  LOG(1, "Inserting molecule " << _mol->getId() << ": " << _mol);
-  _groupitem->appendRow(molItems);
+  return molItems;
 }
 
@@ -274 +281 @@
   QStandardItem *groupItem = NULL;
 
-  const std::string molecule_formula = _mol->getFormula().toString();
+  // create molecule items and obtain the molecule's formula
+  std::string molecule_formula;
+  QList<QStandardItem *> molItems = createMoleculeItems(_mol->getId(), molecule_formula);
 
   // new molecule type -> create new group
@@ -296 +305 @@
       "QtMoleculeList::addMolecule() - item with id "+toString(_mol->getId())
       +" has no parent?");
-
-  // add molecule
-  addMoleculeItem(groupItem, _mol->getId(), molecule_formula);
+  groupItem->appendRow(molItems);
 
   return molecule_formula;
@@ -552 +559 @@
       "QtMoleculeList::readdItem() - mol item at "+toString(_molitem->index().row())
       +" does not have a groupitem?");
-  const molecule * const mol = _molitem->getMolecule();
+  // get updated formula from the item
+  QStandardItem *formulaitem =
+      _molitem->parent()->child(_molitem->index().row(), QtMoleculeItem::FORMULA);
+  const std::string molecule_formula = formulaitem->text().toStdString();
   QList<QStandardItem *> mol_row = _molitem->parent()->takeRow(_molitem->index().row());
   // ..  and re-add where new formula fits
-  std::string molecule_formula;
-  if (mol != NULL) {
-    molecule_formula = mol->getFormula().toString();
-    if (!isGroupItemPresent(molecule_formula)) {
-      // add new group item and formula entry
-       addGroupItem(groupitem, molecule_formula);
-    } else {
-      groupitem = FormulaToGroupItem(molecule_formula);
-    }
-    ASSERT( groupitem != NULL,
-        "QtMoleculeList::readdItem() - failed to create a sensible new groupitem");
-    // finally add again
-    groupitem->appendRow(mol_row);
+  if (!isGroupItemPresent(molecule_formula)) {
+    // add new group item and formula entry
+     addGroupItem(groupitem, molecule_formula);
   } else {
-    for (QList<QStandardItem *>::iterator iter = mol_row.begin();
-        iter != mol_row.end(); ++iter)
-      delete *iter;
-  }
+    groupitem = FormulaToGroupItem(molecule_formula);
+  }
+  ASSERT( groupitem != NULL,
+      "QtMoleculeList::readdItem() - failed to create a sensible new groupitem");
+  // finally add again
+  groupitem->appendRow(mol_row);
 
   return molecule_formula;