Changeset 2affd1 for src/World.cpp

Timestamp:

Feb 11, 2016, 8:07:11 AM (9 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:

eb6552

Parents:

df5b8c

git-author:

Frederik Heber <heber@…> (12/30/15 10:02:58)

git-committer:

Frederik Heber <heber@…> (02/11/16 08:07:11)

Message:

Removed molecules_deprecated from World and unnecessary includes of MoleculeListClass and all insert/erase.

• this goes along the lines of removing "remove me when we don't need MoleculeCistClass anymore".

File:

• src/World.cpp (modified) (6 diffs)

src/World.cpp

@@ -65 +65 @@
 #include "LinkedCell/PointCloudAdaptor.hpp"
 #include "molecule.hpp"
-#include "MoleculeListClass.hpp"
 #include "Thermostats/ThermoStatContainer.hpp"
 #include "WorldTime.hpp"
@@ -180 +179 @@
 
 int World::numMolecules() const {
-  return molecules_deprecated->ListOfMolecules.size();
+  return molecules.size();
 }
 
@@ -355 +354 @@
     NOTIFY(MoleculeRemoved);
   }
-  // TODO: removed when depcreated MoleculeListClass is gone
-  molecules_deprecated->erase(mol);
   if (isMoleculeSelected(id)) {
     selectedMolecules.erase(id);
@@ -1037 +1034 @@
     molecules(this),
     selectedMolecules(this),
-    moleculeIdPool(0, 20,100),
-    molecules_deprecated(new MoleculeListClass(this))
+    moleculeIdPool(0, 20,100)
 {
   cell_size = new Box;
@@ -1058 +1054 @@
   delete LCcontroller;
   delete cell_size;
-  delete molecules_deprecated;
   MoleculeSet::iterator molIter;
   for(molIter=molecules.begin();molIter!=molecules.end();++molIter){
@@ -1088 +1083 @@
 
 CONSTRUCT_OBSERVEDCONTAINER(World::MoleculeSTLSet, UnobservedIterator<World::MoleculeSTLSet> )
-
-/******************************* deprecated Legacy Stuff ***********************/
-
-MoleculeListClass *&World::getMolecules() {
-  return molecules_deprecated;
-}