Changeset 99db9b for src/Actions/AnalysisAction

Timestamp:

Jul 24, 2015, 4:44:35 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:

fac58f

Parents:

a58c16

git-author:

Frederik Heber <heber@…> (06/02/15 08:32:10)

git-committer:

Frederik Heber <heber@…> (07/24/15 16:44:35)

Message:

Replaced all World::getSelected...() to const version where possible.

• also added const version of World::getSelectedAtoms().

Location:

src/Actions/AnalysisAction

Files:

• DipoleAngularCorrelationAction.cpp (modified) (4 diffs)
• DipoleCorrelationAction.cpp (modified) (1 diff)
• PointCorrelationAction.cpp (modified) (1 diff)
• SurfaceCorrelationAction.cpp (modified) (1 diff)

src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp

@@ -64 +64 @@
 
   // get selected atoms
-  std::vector<atom*> old_atom_selection = World::getInstance().getSelectedAtoms();
-  std::vector<molecule*> old_molecule_selection = World::getInstance().getSelectedMolecules();
+  std::vector<const atom*> old_atom_selection =
+      const_cast<const World &>(World::getInstance()).getSelectedAtoms();
+  std::vector<const molecule*> old_molecule_selection =
+      const_cast<const World &>(World::getInstance()).getSelectedMolecules();
 
   // get current time step
@@ -75 +77 @@
   World::getInstance().clearMoleculeSelection(); // TODO: This should be done in setTime or where molecules are re-done
   World::getInstance().selectAllMolecules(MoleculeByFormula(DipoleFormula));
-  std::vector<molecule *> molecules = World::getInstance().getSelectedMolecules();
+  std::vector<const molecule *> molecules =
+      const_cast<const World &>(World::getInstance()).getSelectedMolecules();
   std::map<atomId_t, Vector> ZeroVector = CalculateZeroAngularDipole(molecules);
 
@@ -81 +84 @@
   World::getInstance().clearAtomSelection();
   World::getInstance().selectAllAtoms(AtomsByMoleculeSelection());
-  std::vector<atom *> atoms = World::getInstance().getSelectedAtoms();
+  std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
+      getSelectedAtoms();
   if (atoms.empty()) {
     STATUS("Formula "+toString(DipoleFormula)+" selects no atoms.");
@@ -130 +134 @@
   // reset to old selections
   World::getInstance().clearAtomSelection();
-  BOOST_FOREACH(atom *_atom, old_atom_selection) {
+  BOOST_FOREACH(const atom *_atom, old_atom_selection) {
     World::getInstance().selectAtom(_atom);
   }
   World::getInstance().clearMoleculeSelection();
-  BOOST_FOREACH(molecule *_mol, old_molecule_selection) {
+  BOOST_FOREACH(const molecule *_mol, old_molecule_selection) {
     World::getInstance().selectMolecule(_mol);
   }

src/Actions/AnalysisAction/DipoleCorrelationAction.cpp

@@ -66 +66 @@
   binoutput.open(params.binoutputname.get().string().c_str());
   DipoleCorrelationMap *correlationmap = NULL;
-  std::vector<molecule*> molecules = World::getInstance().getSelectedMolecules();
+  const std::vector<const molecule*> molecules =
+      const_cast<const World &>(World::getInstance()).getSelectedMolecules();
   STATUS("There are "+toString(molecules.size())+" selected molecules.");
   ASSERT(!params.periodic.get(), "AnalysisDipoleCorrelationAction() - periodic case not implemented.");

src/Actions/AnalysisAction/PointCorrelationAction.cpp

@@ -71 +71 @@
   for(std::vector<const element *>::const_iterator iter = params.elements.get().begin(); iter != params.elements.get().end(); ++iter)
     cout << "element is " << (*iter)->getSymbol() << endl;
-  std::vector<molecule*> molecules = World::getInstance().getSelectedMolecules();
+  const std::vector<const molecule*> molecules =
+      const_cast<const World &>(World::getInstance()).getSelectedMolecules();
   if (params.periodic.get())
     correlationmap  = PeriodicCorrelationToPoint(molecules, params.elements.get(), &params.Point.get(), ranges);

src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp

@@ -96 +96 @@
 
   // correlate
-  std::vector<molecule*> molecules = World::getInstance().getSelectedMolecules();
+  const std::vector<const molecule*> molecules =
+      const_cast<const World &>(World::getInstance()).getSelectedMolecules();
   std::cout << "There are " << molecules.size() << " selected molecules." << std::endl;
   CorrelationToSurfaceMap *surfacemap = NULL;