Changeset 174f8b

Timestamp:

Oct 17, 2013, 7:24:25 AM (11 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:

958312

Parents:

16893f

git-author:

Frederik Heber <heber@…> (09/28/13 09:20:46)

git-committer:

Frederik Heber <heber@…> (10/17/13 07:24:25)

Message:

Extending QtFragmentList to show value and contribution of summed results.

• Fixed selection in QtFragmentList, allowing multi selection.

Location:

src/UIElements/Views/Qt4

Files:

• QtFragmentList.cpp (modified) (8 diffs)
• QtFragmentList.hpp (modified) (1 diff)

src/UIElements/Views/Qt4/QtFragmentList.cpp

@@ -41 +41 @@
 
 #include "CodePatterns/MemDebug.hpp"
+
+#include "CodePatterns/Log.hpp"
 
 #include "Descriptors/AtomIdDescriptor.hpp"
@@ -53 +55 @@
 
 const int QtFragmentList::COLUMNCOUNT = COLUMNTYPES_MAX;
-const char *QtFragmentList::COLUMNNAMES[QtFragmentList::COLUMNCOUNT]={"Number","KeySet","Formula","Energy"};
+const char *QtFragmentList::COLUMNNAMES[QtFragmentList::COLUMNCOUNT]={"Number","KeySet","Formula","Energy value","Energy contribution"};
 
 QtFragmentList::QtFragmentList(QWidget * _parent) :
@@ -65 +67 @@
         setHeaderLabels(header);
 
-        setSelectionMode( SingleSelection );
+        setSelectionMode( MultiSelection );
 
         dirty = true;
@@ -95 +97 @@
   clear();
   clearing = false;
-  //emit changed(); doesn't work!?!
+  emit changed(); // doesn't work!?!
 }
 
@@ -112 +114 @@
   const IndexSetContainer keysets(fragments.getKeySets());
   const FragmentationResultContainer::shortrangedata_t &shortrange = fragments.getShortRangeResults();
+  const FragmentationShortRangeResults::summedshortrange_t &summedshortrange = fragments.getShortRangeSummedResults();
   IndexSetContainer::Container_t::const_iterator keyiter = keysets.getContainer().begin();
   FragmentationResultContainer::shortrangedata_t::const_iterator resultiter = shortrange.begin();
@@ -131 +134 @@
           ++indexiter) {
         const atom *_atom = World::getInstance().getAtom(AtomById(*indexiter));
-        formula.addElements(_atom->getElementNo(), 1);
+        if (_atom != NULL)
+          formula.addElements(_atom->getElementNo(), 1);
+        else
+          ELOG(2, "QtFragmentList::refill() - Could not find id " << *indexiter << " for formula.");
       }
       output << formula.toString();
       treeItem->setText(FORMULA, QString(output.str().c_str()));
     }
-    {
-      std::stringstream output;
-      output << resultiter->second.energies.total;
-      treeItem->setText(ENERGY, QString(output.str().c_str()));
+    if (summedshortrange.empty()) {
+      {
+        std::stringstream output;
+        output << resultiter->second.energies.total;
+        treeItem->setText(ENERGYVALUE, QString(output.str().c_str()));
+      }
+      {
+        std::stringstream output;
+        output << "";
+        treeItem->setText(ENERGYCONTRIBUTION, QString(output.str().c_str()));
+      }
+    } else {
+      FragmentationShortRangeResults::summedshortrange_t::const_iterator sumresiter =
+          summedshortrange.find(*keyiter);
+      ASSERT( sumresiter != summedshortrange.end(),
+          "QtFragmentList::refill() - "+toString(*keyiter)+" not present in summed results.");
+      {
+        std::stringstream output;
+        output << sumresiter->second.first.energies.total;
+        treeItem->setText(ENERGYVALUE, QString(output.str().c_str()));
+      }
+      {
+        std::stringstream output;
+        output << sumresiter->second.second.energies.total;
+        treeItem->setText(ENERGYCONTRIBUTION, QString(output.str().c_str()));
+      }
     }
     FragmentSelection.push_back(treeItem->isSelected());
@@ -167 +195 @@
 {
   //std::cout << "rowSelected\n";
+  // unselect
+  for (int i=0;i<topLevelItemCount();++i) {
+    QTreeWidgetItem *item = topLevelItem(i);
+    bool newSelection = item->isSelected();
+    if (newSelection != FragmentSelection[i]){
+      // get the keyset and select the specific atoms
+      if (!newSelection)
+        for (IndexSet::const_iterator iter = indexsets[i].begin();
+            iter != indexsets[i].end();
+            ++iter)
+          World::getInstance().unselectAtom(*iter);
+    }
+  }
+  // select all
   for (int i=0;i<topLevelItemCount();++i) {
     QTreeWidgetItem *item = topLevelItem(i);
@@ -173 +215 @@
       FragmentSelection[i] = newSelection;
       // get the keyset and select the specific atoms
-      for (IndexSet::const_iterator iter = indexsets[i].begin();
-          iter != indexsets[i].end();
-          ++iter)
-        if (newSelection)
+      if (newSelection)
+        for (IndexSet::const_iterator iter = indexsets[i].begin();
+            iter != indexsets[i].end();
+            ++iter)
           World::getInstance().selectAtom(*iter);
-        else
-          World::getInstance().unselectAtom(*iter);
     }
   }

src/UIElements/Views/Qt4/QtFragmentList.hpp

@@ -37 +37 @@
 
   static const int COLUMNCOUNT;
-  enum {NUMBER,KEYSET,FORMULA,ENERGY,COLUMNTYPES_MAX} COLUMNTYPES;
+  enum {NUMBER,KEYSET,FORMULA,ENERGYVALUE,ENERGYCONTRIBUTION,COLUMNTYPES_MAX} COLUMNTYPES;
   static const char *COLUMNNAMES[];