Changeset 69b434 for src/UIElements/Views/Qt4/MoleculeList/SpecificItems

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*.

Location:

src/UIElements/Views/Qt4/MoleculeList/SpecificItems

Files:

• QtMoleculeItem_atomcount.hpp (modified) (3 diffs)
• QtMoleculeItem_formula.hpp (modified) (3 diffs)
• QtMoleculeItem_name.hpp (modified) (3 diffs)
• QtMoleculeItem_occurrence.hpp (modified) (1 diff)
• QtMoleculeItem_visibility.hpp (modified) (1 diff)

src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_atomcount.hpp

@@ -16 +16 @@
 #include "UIElements/Views/Qt4/MoleculeList/QtMoleculeItem.hpp"
 
+#include "Descriptors/MoleculeIdDescriptor.hpp"
 #include "molecule.hpp"
+#include "World.hpp"
 
 class QtMoleculeItemFactory;
@@ -29 +31 @@
 
   QtMoleculeItem_atomcount(
-      const molecule * const _mol,
+      const moleculeId_t _molid,
       emitDirtyState_t _emitDirtyState) :
-        QtMoleculeItem(_mol, channellist_atomcount, QtMoleculeItem::NeedsMove, _emitDirtyState)
+        QtMoleculeItem(_molid, channellist_atomcount, QtMoleculeItem::NeedsMove, _emitDirtyState)
   {
     // cannot call pure virtual function in QtMoleculeItem's cstor
@@ -42 +44 @@
   void internal_updateState()
   {
-    setText(QString::number(mol->getAtomCount()));
+    const molecule * mol = World::getInstance().getMolecule(MoleculeById(molid));
+    if (mol != NULL)
+      setText(QString::number(mol->getAtomCount()));
+    else
+      setText(QString::number(-1));
   }
 

src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_formula.hpp

@@ -18 +18 @@
 #include <string>
 
+#include "Descriptors/MoleculeIdDescriptor.hpp"
 #include "Formula.hpp"
 #include "molecule.hpp"
+#include "World.hpp"
 
 class QtMoleculeItemFactory;
@@ -32 +34 @@
 
   QtMoleculeItem_formula(
-      const molecule * const _mol,
+      const moleculeId_t _molid,
       emitDirtyState_t _emitDirtyState) :
-        QtMoleculeItem(_mol, channellist_formula, QtMoleculeItem::NeedsMove, _emitDirtyState)
+        QtMoleculeItem(_molid, channellist_formula, QtMoleculeItem::NeedsMove, _emitDirtyState)
   {
     // cannot call pure virtual function in QtMoleculeItem's cstor
@@ -45 +47 @@
   void internal_updateState()
   {
-    setText(QString(mol->getFormula().toString().c_str()));
+    const molecule * mol = World::getInstance().getMolecule(MoleculeById(molid));
+    if (mol != NULL)
+      setText(QString(mol->getFormula().toString().c_str()));
+    else
+      setText(QString(""));
   }
 

src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_name.hpp

@@ -16 +16 @@
 #include "UIElements/Views/Qt4/MoleculeList/QtMoleculeItem.hpp"
 
+#include "Descriptors/MoleculeIdDescriptor.hpp"
 #include "molecule.hpp"
+#include "World.hpp"
 
 class QtMoleculeItemFactory;
@@ -29 +31 @@
 
   QtMoleculeItem_name(
-      const molecule * const _mol,
+      const moleculeId_t _molid,
       emitDirtyState_t _emitDirtyState) :
-        QtMoleculeItem(_mol, channellist_name, QtMoleculeItem::DoesNotMove, _emitDirtyState)
+        QtMoleculeItem(_molid, channellist_name, QtMoleculeItem::DoesNotMove, _emitDirtyState)
   {
     // cannot call pure virtual function in QtMoleculeItem's cstor
@@ -42 +44 @@
   void internal_updateState()
   {
-    setText(QString(mol->getName().c_str()));
+    const molecule * mol = World::getInstance().getMolecule(MoleculeById(molid));
+    if (mol != NULL)
+      setText(QString(mol->getName().c_str()));
+    else
+      setText(QString("to be removed"));
   }
 

src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_occurrence.hpp

@@ -27 +27 @@
 
   QtMoleculeItem_occurrence(
-      const molecule * const _mol,
+      const moleculeId_t _molid,
       emitDirtyState_t _emitDirtyState) :
-        QtMoleculeItem(_mol, channellist_occurrence, QtMoleculeItem::DoesNotMove, _emitDirtyState)
+        QtMoleculeItem(_molid, channellist_occurrence, QtMoleculeItem::DoesNotMove, _emitDirtyState)
   {
     // cannot call pure virtual function in QtMoleculeItem's cstor

src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_visibility.hpp

@@ -27 +27 @@
 
   QtMoleculeItem_visibility(
-      const molecule * const _mol,
+      const moleculeId_t _molid,
       emitDirtyState_t _emitDirtyState) :
-        QtMoleculeItem(_mol, channellist_visibility, QtMoleculeItem::DoesNotMove, _emitDirtyState)
+        QtMoleculeItem(_molid, channellist_visibility, QtMoleculeItem::DoesNotMove, _emitDirtyState)
   {
     setFlags(flags() | Qt::ItemIsUserCheckable);