Changeset 1259df for src/Actions/WorldAction

Timestamp:

Jul 24, 2015, 4:44:34 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:

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/WorldAction

Files:

• BoundInBoxAction.cpp (modified) (2 diffs)
• CenterInBoxAction.cpp (modified) (2 diffs)
• RepeatBoxAction.cpp (modified) (5 diffs)
• RepeatBoxAction.def (modified) (1 diff)

src/Actions/WorldAction/BoundInBoxAction.cpp

@@ -56 +56 @@
   // create undo state
   std::vector< boost::shared_ptr<Vector> > OldPositions;
-  std::vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
-  for (vector<molecule*>::iterator MolRunner = AllMolecules.begin();
-      MolRunner != AllMolecules.end();
-      ++MolRunner) {
-    for(molecule::const_iterator AtomRunner = (*MolRunner)->begin();
-        AtomRunner != (*MolRunner)->end();
-        ++AtomRunner) {
-      OldPositions.push_back(
-          boost::shared_ptr<Vector>(new Vector(
-              (*AtomRunner)->getPosition()
-              ))
-          );
+  {
+    std::vector<const molecule*> AllMolecules = const_cast<const World &>(World::getInstance()).
+        getAllMolecules();
+    for (vector<const molecule*>::iterator MolRunner = AllMolecules.begin();
+        MolRunner != AllMolecules.end();
+        ++MolRunner) {
+      for(molecule::const_iterator AtomRunner = (*MolRunner)->begin();
+          AtomRunner != (*MolRunner)->end();
+          ++AtomRunner) {
+        OldPositions.push_back(
+            boost::shared_ptr<Vector>(new Vector(
+                (*AtomRunner)->getPosition()
+                ))
+            );
+      }
     }
   }
@@ -73 +76 @@
 
   // center
+  std::vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
   for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
     (*MolRunner)->BoundInBox();

src/Actions/WorldAction/CenterInBoxAction.cpp

@@ -68 +68 @@
   oa << matrix;
   std::vector< boost::shared_ptr<Vector> > OldPositions;
-  std::vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
-  for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin();
-      MolRunner != AllMolecules.end();
-      ++MolRunner) {
-    for(molecule::const_iterator AtomRunner = (*MolRunner)->begin();
-        AtomRunner != (*MolRunner)->end();
-        ++AtomRunner) {
-      OldPositions.push_back(
-          boost::shared_ptr<Vector>(new Vector(
-              (*AtomRunner)->getPosition()
-              ))
-          );
+  {
+    std::vector<const molecule*> AllMolecules = const_cast<const World &>(World::getInstance()).
+        getAllMolecules();
+    for (std::vector<const molecule*>::iterator MolRunner = AllMolecules.begin();
+        MolRunner != AllMolecules.end();
+        ++MolRunner) {
+      for(molecule::const_iterator AtomRunner = (*MolRunner)->begin();
+          AtomRunner != (*MolRunner)->end();
+          ++AtomRunner) {
+        OldPositions.push_back(
+            boost::shared_ptr<Vector>(new Vector(
+                (*AtomRunner)->getPosition()
+                ))
+            );
+      }
     }
   }
@@ -87 +90 @@
 
   // center atoms
+  std::vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
   for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
     (*MolRunner)->CenterInBox();

src/Actions/WorldAction/RepeatBoxAction.cpp

@@ -63 +63 @@
 void repeatMoleculesinDomain(
     std::vector< unsigned int > Repeater,
-    const std::vector<molecule *> &AllMolecules)
+    const std::vector<const molecule *> &AllMolecules)
 {
   LOG(0, "STATUS: Repeating box " << Repeater << " times for (x,y,z) axis.");
@@ -85 +85 @@
 
   // add molecules in each repeated domain part
-  molecule *newmol = NULL;
   std::vector<Vector> vectors;
   MoleculeListClass *molecules = World::getInstance().getMolecules();
@@ -96 +95 @@
         if ((n[0] == 0) && (n[1] == 0) && (n[2] == 0))
           continue;
-        for (vector<molecule *>::const_iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
-          molecule * const mol = *MolRunner;
+        for (vector<const molecule *>::const_iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
+          const molecule * const mol = *MolRunner;
           LOG(2, "DEBUG: Current mol is " << mol->name << "." << endl);
-          newmol = mol->CopyMolecule();
+          molecule * const newmol = mol->CopyMolecule();
           // TODO: remove this when World does not have MoleculeListClass anymore.
           molecules->insert(newmol);
@@ -114 +113 @@
 
 ActionState::ptr WorldRepeatBoxAction::performCall() {
-  std::vector<molecule *> AllMolecules;
   DoLog(0) && (Log() << Verbose(0) << "Using all molecules." << endl);
-  AllMolecules = World::getInstance().getAllMolecules();
+  std::vector<const molecule *> AllMolecules =
+      const_cast<const World &>(World::getInstance()).getAllMolecules();
 
   // prepare undo state
   RealSpaceMatrix olddomain = World::getInstance().getDomain().getM();
-  std::set<molecule *> oldmolecules;
-  for(std::vector<molecule *>::const_iterator iter = AllMolecules.begin();
+  std::set<const molecule *> oldmolecules;
+  for(std::vector<const molecule *>::const_iterator iter = AllMolecules.begin();
       iter != AllMolecules.end();
       ++iter)
@@ -160 +159 @@
   WorldRepeatBoxState *state = assert_cast<WorldRepeatBoxState*>(_state.get());
 
-  std::vector<molecule *> originalmolecules;
-  for(std::set<molecule *>::const_iterator iter = state->oldmolecules.begin();
+  std::vector<const molecule *> originalmolecules;
+  for(std::set<const molecule *>::const_iterator iter = state->oldmolecules.begin();
       iter != state->oldmolecules.end();
       ++iter)

src/Actions/WorldAction/RepeatBoxAction.def

@@ -28 +28 @@
 (STLVectorValidator< std::vector< unsigned int > >(NDIM, NDIM))
 
-#define statetypes (RealSpaceMatrix)(std::set< molecule *>)
+#define statetypes (RealSpaceMatrix)(std::set< const molecule *>)
 #define statereferences (olddomain)(oldmolecules)