Changeset 51be2a

Timestamp:

Jul 14, 2010, 10:36:29 AM (14 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

e3d865

Parents:

8774c5

Message:

Made iterator access to the molecules observed

Location:

src

Files:

• Descriptors/MoleculeDescriptor.cpp (modified) (4 diffs)
• Descriptors/MoleculeIdDescriptor.cpp (modified) (1 diff)
• World.cpp (modified) (1 diff)
• World.hpp (modified) (3 diffs)

src/Descriptors/MoleculeDescriptor.cpp

@@ -12 +12 @@
 
 #include "World.hpp"
+#include "Patterns/ObservedContainer_impl.hpp"
 
 #include "molecule.hpp"
@@ -20 +21 @@
 using namespace std;
 
-typedef World::MoleculeSet::iterator molecules_iter_t;
+typedef World::MoleculeSet::internal_iterator molecules_iter_t;
 
 /************************ Forwarding object **************************************/
@@ -74 +75 @@
 molecule* MoleculeDescriptor_impl::find() {
   World::MoleculeSet molecules = getMolecules();
-  molecules_iter_t res = find_if(molecules.begin(),molecules.end(),boost::bind(&MoleculeDescriptor_impl::predicate,this,_1));
-  return (res!=molecules.end())?((*res).second):0;
+  molecules_iter_t res = find_if(molecules.begin_internal(),molecules.end_internal(),boost::bind(&MoleculeDescriptor_impl::predicate,this,_1));
+  return (res!=molecules.end_internal())?((*res).second):0;
 }
 
@@ -82 +83 @@
   World::MoleculeSet molecules = getMolecules();
   molecules_iter_t iter;
-  for(iter=molecules.begin();iter!=molecules.end();++iter) {
+  for(iter=molecules.begin_internal();iter!=molecules.end_internal();++iter) {
     if(predicate(*iter)){
       res.push_back((*iter).second);

src/Descriptors/MoleculeIdDescriptor.cpp

@@ -10 +10 @@
 #include "MoleculeIdDescriptor.hpp"
 #include "MoleculeIdDescriptor_impl.hpp"
+
+#include "Patterns/ObservedContainer_impl.hpp"
 
 #include "molecule.hpp"

src/World.cpp

@@ -480 +480 @@
     lastAtomPoolSize(0),
     numAtomDefragSkips(0),
-    molecules(),
+    molecules(this),
     currMoleculeId(0),
     molecules_deprecated(new MoleculeListClass(this))

src/World.hpp

@@ -70 +70 @@
   // Types for Atom and Molecule structures
   typedef ObservedContainer<std::map<atomId_t,atom*> > AtomSet;
-  typedef std::map<moleculeId_t,molecule*> MoleculeSet;
+  typedef ObservedContainer<std::map<moleculeId_t,molecule*> > MoleculeSet;
 
   /***** getter and setter *****/
@@ -236 +236 @@
 
   AtomIterator atomEnd();
+
+  typedef SelectiveIterator<molecule*,MoleculeSet,MoleculeDescriptor> MoleculeIterator;
 
 protected:
@@ -263 +265 @@
   // Molecules
 
-  typedef SelectiveIterator<molecule*,MoleculeSet,MoleculeDescriptor> MoleculeIterator;
+
 
   /**