Changeset feb5d0

Timestamp:

Apr 17, 2013, 6:56:04 PM (12 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:

0773bd

Parents:

2448f8

git-author:

Frederik Heber <heber@…> (03/19/13 13:31:32)

git-committer:

Frederik Heber <heber@…> (04/17/13 18:56:04)

Message:

Added SelectiveConstIterator, allows for constant iteration over Descriptor-constraint ranges.

• is copied from SelectiveIterator.

Location:

src

Files:

• Descriptors/AtomDescriptor.hpp (modified) (1 diff)
• Descriptors/DescriptorBase.hpp (modified) (1 diff)
• Descriptors/MoleculeDescriptor.hpp (modified) (1 diff)
• Descriptors/SelectiveConstIterator.hpp (added)
• Descriptors/SelectiveConstIterator_impl.hpp (added)
• Makefile.am (modified) (2 diffs)
• World.cpp (modified) (7 diffs)
• World.hpp (modified) (4 diffs)

src/Descriptors/AtomDescriptor.hpp

@@ -42 +42 @@
   friend World::AtomComposite World::getAllAtoms(AtomDescriptor descriptor);
   template <class,class,class> friend class SelectiveIterator;
+  template <class,class,class> friend class SelectiveConstIterator;
 
   friend AtomDescriptor operator&&(const AtomDescriptor &lhs, const AtomDescriptor &rhs);

src/Descriptors/DescriptorBase.hpp

@@ -37 +37 @@
 template<class _Target,
          class _Container>
+class SelectiveConstIterator;
+
+template<class _Target,
+         class _Container>
 class DescriptorBase
 {
   friend class DescriptorBase_impl<_Target,_Container>;
   friend class SelectiveIterator<_Target,_Container>;
+  friend class SelectiveConstIterator<_Target,_Container>;
 
 

src/Descriptors/MoleculeDescriptor.hpp

@@ -43 +43 @@
   friend std::vector<molecule*> World::getAllMolecules(MoleculeDescriptor descriptor);
   template <class,class,class> friend class SelectiveIterator;
+  template <class,class,class> friend class SelectiveConstIterator;
 
   friend MoleculeDescriptor operator&&(const MoleculeDescriptor &lhs, const MoleculeDescriptor &rhs);

src/Makefile.am

@@ -91 +91 @@
   Descriptors/MoleculePtrDescriptor.hpp \
   Descriptors/MoleculeSelectionDescriptor.hpp \
+  Descriptors/SelectiveConstIterator.hpp \
   Descriptors/SelectiveIterator.hpp
   
@@ -112 +113 @@
   Descriptors/MoleculePtrDescriptor_impl.hpp \
   Descriptors/MoleculeSelectionDescriptor_impl.hpp \
+  Descriptors/SelectiveConstIterator_impl.hpp \
   Descriptors/SelectiveIterator_impl.hpp
 

src/World.cpp

@@ -52 +52 @@
 #include "Descriptors/MoleculeDescriptor_impl.hpp"
 #include "Descriptors/MoleculeSelectionDescriptor.hpp"
+#include "Descriptors/SelectiveConstIterator_impl.hpp"
 #include "Descriptors/SelectiveIterator_impl.hpp"
 #include "Element/periodentafel.hpp"
@@ -372 +373 @@
 // external parts with observers
 
-CONSTRUCT_SELECTIVE_ITERATOR(atom*,World::AtomSet,AtomDescriptor);
+CONSTRUCT_SELECTIVE_ITERATOR(atom*,World::AtomSet,AtomDescriptor)
+
+CONSTRUCT_SELECTIVE_CONST_ITERATOR(atom*,World::AtomSet,AtomDescriptor)
 
 World::AtomIterator
@@ -379 +382 @@
 }
 
+World::AtomConstIterator
+World::getAtomIter(AtomDescriptor descr) const{
+    return AtomConstIterator(descr,atoms);
+}
+
 World::AtomIterator
 World::getAtomIter(){
@@ -384 +392 @@
 }
 
+World::AtomConstIterator
+World::getAtomIter() const{
+    return AtomConstIterator(AllAtoms(),atoms);
+}
+
 World::AtomIterator
 World::atomEnd(){
@@ -389 +402 @@
 }
 
-CONSTRUCT_SELECTIVE_ITERATOR(molecule*,World::MoleculeSet,MoleculeDescriptor);
+World::AtomConstIterator
+World::atomEnd() const{
+  return AtomConstIterator(AllAtoms(),atoms,atoms.end());
+}
+
+CONSTRUCT_SELECTIVE_ITERATOR(molecule*,World::MoleculeSet,MoleculeDescriptor)
+
+CONSTRUCT_SELECTIVE_CONST_ITERATOR(molecule*,World::MoleculeSet,MoleculeDescriptor)
 
 World::MoleculeIterator
@@ -396 +416 @@
 }
 
+World::MoleculeConstIterator
+World::getMoleculeIter(MoleculeDescriptor descr) const{
+    return MoleculeConstIterator(descr,molecules);
+}
+
 World::MoleculeIterator
 World::getMoleculeIter(){
@@ -401 +426 @@
 }
 
+World::MoleculeConstIterator
+World::getMoleculeIter() const{
+    return MoleculeConstIterator(AllMolecules(),molecules);
+}
+
 World::MoleculeIterator
 World::moleculeEnd(){
   return MoleculeIterator(AllMolecules(),molecules,molecules.end());
+}
+
+World::MoleculeConstIterator
+World::moleculeEnd() const{
+  return MoleculeConstIterator(AllMolecules(),molecules,molecules.end());
 }
 

src/World.hpp

@@ -25 +25 @@
 #include "Actions/ActionTrait.hpp"
 #include "Atom/AtomSet.hpp"
+#include "Descriptors/SelectiveConstIterator.hpp"
 #include "Descriptors/SelectiveIterator.hpp"
 #include "CodePatterns/Observer/Observable.hpp"
@@ -317 +318 @@
 
   typedef SelectiveIterator<atom*,AtomSet,AtomDescriptor>       AtomIterator;
+  typedef SelectiveConstIterator<atom*,AtomSet,AtomDescriptor>       AtomConstIterator;
 
   /**
@@ -324 +326 @@
    */
   AtomIterator getAtomIter(AtomDescriptor descr);
+  AtomConstIterator getAtomIter(AtomDescriptor descr) const;
   AtomIterator getAtomIter();
+  AtomConstIterator getAtomIter() const;
 
   AtomIterator atomEnd();
+  AtomConstIterator atomEnd() const;
 
   typedef SelectiveIterator<molecule*,MoleculeSet,MoleculeDescriptor>   MoleculeIterator;
+  typedef SelectiveConstIterator<molecule*,MoleculeSet,MoleculeDescriptor>   MoleculeConstIterator;
 
   /**
@@ -336 +342 @@
    */
   MoleculeIterator getMoleculeIter(MoleculeDescriptor descr);
+  MoleculeConstIterator getMoleculeIter(MoleculeDescriptor descr) const;
   MoleculeIterator getMoleculeIter();
+  MoleculeConstIterator getMoleculeIter() const;
 
   MoleculeIterator moleculeEnd();
+  MoleculeConstIterator moleculeEnd() const;
 
   /******** Selections of molecules and Atoms *************/