Changeset feb5d0 for src/World.cpp

Timestamp:

Apr 17, 2013, 6:56:04 PM (13 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, Candidate_v1.7.0, 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.

File:

• src/World.cpp (modified) (7 diffs)

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());
 }