Changeset 2affd1 for src/Actions/GraphAction/UpdateMoleculesAction.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/Actions/GraphAction/UpdateMoleculesAction.cpp (modified) (4 diffs)

src/Actions/GraphAction/UpdateMoleculesAction.cpp

@@ -46 +46 @@
 #include "Graph/DepthFirstSearchAnalysis.hpp"
 #include "molecule.hpp"
-#include "MoleculeListClass.hpp"
 #include "World.hpp"
 
@@ -83 +82 @@
   // 0a. remove all present molecules
   LOG(0, "STATUS: Removing all present molecules.");
-  MoleculeListClass *molecules = World::getInstance().getMolecules();
   vector<molecule *> allmolecules = World::getInstance().getAllMolecules();
-  for (vector<molecule *>::iterator MolRunner = allmolecules.begin(); MolRunner != allmolecules.end(); ++MolRunner) {
-    molecules->erase(*MolRunner);
+  for (vector<molecule *>::iterator MolRunner = allmolecules.begin();
+      MolRunner != allmolecules.end();
+      ++MolRunner)
     World::getInstance().destroyMolecule(*MolRunner);
-  }
 
   // 2. scan for connected subgraphs
@@ -112 +110 @@
   {
     // remove all present molecules
-    MoleculeListClass *molecules = World::getInstance().getMolecules();
     vector<molecule *> allmolecules = World::getInstance().getAllMolecules();
-    for (vector<molecule *>::iterator MolRunner = allmolecules.begin(); MolRunner != allmolecules.end(); ++MolRunner) {
-      molecules->erase(*MolRunner);
+    for (vector<molecule *>::iterator MolRunner = allmolecules.begin();
+        MolRunner != allmolecules.end();
+        ++MolRunner)
       World::getInstance().destroyMolecule(*MolRunner);
-    }
   }
 
   {
     // construct the old state
-    MoleculeListClass *molecules = World::getInstance().getMolecules();
     molecule *mol = NULL;
     for (MolAtomList::const_iterator iter = state->moleculelist.begin(); iter != state->moleculelist.end(); ++iter) {
@@ -132 +128 @@
         mol->AddAtom(Walker);
       }
-      molecules->insert(mol);
     }
   }