Changeset 4d72e4

Timestamp:

Jul 30, 2010, 1:07:00 PM (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:

14d541

Parents:

5a5c47

Message:

Made the World use the new mixin for sets of atoms

Location:

src

Files:

• Descriptors/AtomDescriptor.hpp (modified) (1 diff)
• World.cpp (modified) (1 diff)
• World.hpp (modified) (3 diffs)

src/Descriptors/AtomDescriptor.hpp

@@ -35 +35 @@
   // close coupling to the world to allow access
   friend atom* World::getAtom(AtomDescriptor descriptor);
-  friend std::vector<atom*> World::getAllAtoms(AtomDescriptor descriptor);
+  friend World::AtomComposite World::getAllAtoms(AtomDescriptor descriptor);
   template <class,class,class> friend class SelectiveIterator;
 

src/World.cpp

@@ -48 +48 @@
 }
 
-vector<atom*> World::getAllAtoms(AtomDescriptor descriptor){
+World::AtomComposite World::getAllAtoms(AtomDescriptor descriptor){
   return descriptor.findAll();
 }
 
-vector<atom*> World::getAllAtoms(){
+World::AtomComposite World::getAllAtoms(){
   return getAllAtoms(AllAtoms());
 }

src/World.hpp

@@ -25 +25 @@
 #include "Patterns/ObservedContainer.hpp"
 #include "Helpers/Range.hpp"
+#include "AtomSet.hpp"
 
 // include config.h
@@ -76 +77 @@
   typedef ObservedContainer<std::map<moleculeId_t,molecule*> > MoleculeSet;
 
+  typedef ATOMSET(std::vector) AtomComposite;
+
   /***** getter and setter *****/
   // reference to pointer is used for legacy reason... reference will be removed latter to keep encapsulation of World object
@@ -97 +100 @@
    * returns a vector containing all atoms that match a given descriptor
    */
-  std::vector<atom*> getAllAtoms(AtomDescriptor descriptor);
-  std::vector<atom*> getAllAtoms();
+  AtomComposite getAllAtoms(AtomDescriptor descriptor);
+  AtomComposite getAllAtoms();
 
   /**