Changeset 69b434 for src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp

Timestamp:

Jun 23, 2015, 6:29:02 AM (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:

6b474e

Parents:

704d59

git-author:

Frederik Heber <heber@…> (05/22/15 21:14:50)

git-committer:

Frederik Heber <heber@…> (06/23/15 06:29:02)

Message:

QtMoleculeItem now uses moleculeId_t instead molecule*.

File:

• src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp (modified) (9 diffs)

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

@@ -102 +102 @@
 }
 
-QtMoleculeItem * QtMoleculeList::MoleculeToItem(const molecule * const _mol) const
+QtMoleculeItem * QtMoleculeList::MoleculeIdToItem(const moleculeId_t _molid) const
 {
   MoleculeItemBiMap_t::left_const_iterator iter =
-      MoleculeItemBiMap.left.find(_mol);
+      MoleculeItemBiMap.left.find(_molid);
   if( iter != MoleculeItemBiMap.left.end())
     return iter->second;
@@ -112 +112 @@
 }
 
-const molecule * const QtMoleculeList::ItemToMolecule(const QtMoleculeItem * const _item) const
+const moleculeId_t QtMoleculeList::ItemToMoleculeId(const QtMoleculeItem * const _item) const
 {
   const MoleculeItemBiMap_t::right_const_iterator iter =
@@ -119 +119 @@
     return iter->second;
   else
-      return NULL;
-}
-
-const molecule * const QtMoleculeList::IndexToMolecule(const QModelIndex &_index) const
+    return -1;
+}
+
+const moleculeId_t QtMoleculeList::IndexToMoleculeId(const QModelIndex &_index) const
 {
   QtMoleculeItem * const item = dynamic_cast<QtMoleculeItem *>(itemFromIndex(_index));
   if (item == NULL)
-    return NULL;
+    return -1;
   else
-    return ItemToMolecule(item);
+    return ItemToMoleculeId(item);
 }
 
@@ -153 +153 @@
         list_accessing = false;
 
-        const QtMoleculeItem *mol_item = MoleculeToItem(mol);
+        const QtMoleculeItem *mol_item = MoleculeIdToItem(mol->getId());
         if (mol_item != NULL) {
           QStandardItem *parent_item = mol_item->parent();
@@ -194 +194 @@
 void QtMoleculeList::addMoleculeItem(
     QStandardItem *_groupitem,
-    const molecule * const _mol,
+    const moleculeId_t _molid,
     const std::string &_molecule_formula)
 {
   QList<QStandardItem *> molItems =
-      QtMoleculeItemFactory::getInstance().createMoleculeItems(_mol, callback_DirtyItems);
+      QtMoleculeItemFactory::getInstance().createMoleculeItems(_molid, callback_DirtyItems);
   QtMoleculeItem *mol_item = dynamic_cast<QtMoleculeItem *>(molItems.front());
   ASSERT( mol_item != NULL,
       "QtMoleculeList::addMoleculeItem() - item from factory was not a QtMoleculeItem?");
-  MoleculeItemBiMap.left.insert( std::make_pair(_mol, mol_item) );
+  MoleculeItemBiMap.left.insert( std::make_pair(_molid, mol_item) );
 //  LOG(1, "Inserting molecule " << _mol->getId() << ": " << _mol);
   _groupitem->appendRow(molItems);
@@ -242 +242 @@
 
   // add molecule
-  addMoleculeItem(groupItem, _mol, molecule_formula);
+  addMoleculeItem(groupItem, _mol->getId(), molecule_formula);
 }
 
@@ -567 +567 @@
   for (std::vector<const molecule *>::iterator removeiter = toBeRemovedItems_copy.begin();
       removeiter != toBeRemovedItems_copy.end(); ++removeiter) {
-    QtMoleculeItem *item = MoleculeToItem(*removeiter);
+    QtMoleculeItem *item = MoleculeIdToItem((*removeiter)->getId());
     dirtyItems_copy.erase(item);
     toBeMovedItems_copy.erase(item);
@@ -577 +577 @@
             (*visiter)->index().row(),
             QtMoleculeItemFactory::NAME));
-    const molecule *mol = ItemToMolecule(_item);
+    const moleculeId_t molid = ItemToMoleculeId(_item);
+    const molecule *mol = World::getInstance().getMolecule(MoleculeById(molid));
     if (std::binary_search(
             toBeRemovedItems_copy.begin(), toBeRemovedItems_copy.end(),
@@ -613 +614 @@
       removeiter != toBeRemovedItems_copy.end(); ++removeiter) {
 //    LOG(1, "Removing molecule " << *removeiter); // cannot access directly, molecule is gone
-    QtMoleculeItem *item = MoleculeToItem(*removeiter);
+    QtMoleculeItem *item = MoleculeIdToItem((*removeiter)->getId());
     if (item != NULL)
       removeItem(item);