Changeset 1259df for src/Actions/GraphAction

Timestamp:

Jul 24, 2015, 4:44:34 PM (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:

f01769

Parents:

63fb7a

git-author:

Frederik Heber <heber@…> (06/01/15 08:56:36)

git-committer:

Frederik Heber <heber@…> (07/24/15 16:44:34)

Message:

Replaced World::getAllMolecules() wherever possible by const version.

Location:

src/Actions/GraphAction

Files:

• CreateAdjacencyAction.cpp (modified) (1 diff)
• UpdateMoleculesAction.cpp (modified) (4 diffs)

src/Actions/GraphAction/CreateAdjacencyAction.cpp

@@ -109 +109 @@
   // give info
   size_t BondCount = 0;
-  std::vector<molecule *> molecules = World::getInstance().getAllMolecules();
-  for (std::vector<molecule *>::const_iterator iter = molecules.begin();
+  std::vector<const molecule *> molecules = const_cast<const World &>(World::getInstance()).
+      getAllMolecules();
+  for (std::vector<const molecule *>::const_iterator iter = molecules.begin();
       iter != molecules.end(); ++iter)
     BondCount += (*iter)->getBondCount();

src/Actions/GraphAction/UpdateMoleculesAction.cpp

@@ -67 +67 @@
   LOG(0, "STATUS: Creating undo state.");
   MolAtomList moleculelist;
-  vector<molecule *> allmolecules = World::getInstance().getAllMolecules();
-  for (vector<molecule *>::const_iterator moliter = allmolecules.begin(); moliter != allmolecules.end(); ++moliter) {
-    std::vector<atomId_t> atomlist;
-    atomlist.resize((*moliter)->size());
-    for (molecule::const_iterator atomiter = (*moliter)->begin(); atomiter != (*moliter)->end(); ++atomiter) {
-      atomlist.push_back((*atomiter)->getId());
+  {
+    vector<const molecule *> allmolecules = const_cast<const World &>(World::getInstance()).
+        getAllMolecules();
+    for (vector<const molecule *>::const_iterator moliter = allmolecules.begin(); moliter != allmolecules.end(); ++moliter) {
+      std::vector<atomId_t> atomlist;
+      atomlist.resize((*moliter)->size());
+      for (molecule::const_iterator atomiter = (*moliter)->begin(); atomiter != (*moliter)->end(); ++atomiter) {
+        atomlist.push_back((*atomiter)->getId());
+      }
+      moleculelist.insert( std::pair< moleculeId_t, std::vector<atomId_t> > ((*moliter)->getId(), atomlist));
     }
-    moleculelist.insert( std::pair< moleculeId_t, std::vector<atomId_t> > ((*moliter)->getId(), atomlist));
   }
   GraphUpdateMoleculesState *UndoState = new GraphUpdateMoleculesState(moleculelist, params);
@@ -81 +84 @@
   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);
@@ -90 +94 @@
   DFS();
   DFS.UpdateMoleculeStructure();
-  if (World::getInstance().numMolecules() == 0) {
+  const size_t numMolecules =
+      const_cast<const World &>(World::getInstance()).numMolecules();
+  if (numMolecules == 0) {
     //World::getInstance().destroyMolecule(mol);
     STATUS("There are no molecules.");
@@ -96 +102 @@
   }
 
-  LOG(1, "I scanned " << World::getInstance().numMolecules() << " molecules.");
+  LOG(1, "I scanned " << numMolecules << " molecules.");
 
   return ActionState::ptr(UndoState);