Changeset 865a945


Ignore:
Timestamp:
Feb 18, 2010, 1:21:35 PM (15 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:
b2cfdb
Parents:
7dad10
Message:

Added iterator structure that allows iterating over selected atoms in the World.

Location:
src
Files:
5 edited

Legend:

Unmodified
Added
Removed
  • TabularUnified src/Descriptors/AtomDescriptor.hpp

    r7dad10 r865a945  
    1515#include "World.hpp"
    1616
     17class World;
    1718class atom;
    1819
     
    2122
    2223class AtomDescriptor {
     24  // close coupling to the world to allow access
    2325  friend atom* World::getAtom(AtomDescriptor descriptor);
    2426  friend std::vector<atom*> World::getAllAtoms(AtomDescriptor descriptor);
     27  friend class World::AtomIterator;
    2528
    2629  friend AtomDescriptor operator&&(const AtomDescriptor &lhs, const AtomDescriptor &rhs);
  • TabularUnified src/Descriptors/AtomDescriptor_impl.hpp

    r7dad10 r865a945  
    1 #include "Descriptors/AtomDescriptor.hpp"
    2 
    31/************************ Declarations of implementation Objects ************************/
    42
  • TabularUnified src/Descriptors/AtomIdDescriptor_impl.hpp

    r7dad10 r865a945  
    1 #include "Descriptors/AtomIdDescriptor.hpp"
    21#include "Descriptors/AtomDescriptor_impl.hpp"
    32
  • TabularUnified src/World.cpp

    r7dad10 r865a945  
    1212#include "periodentafel.hpp"
    1313#include "Descriptors/AtomDescriptor.hpp"
     14#include "Descriptors/AtomDescriptor_impl.hpp"
    1415
    1516using namespace std;
     
    4647}
    4748
     49/******************************* Iterators ********************************/
     50
     51World::AtomIterator::AtomIterator(AtomDescriptor _descr, World* _world) :
     52    descr(_descr.get_impl()),
     53    world(_world)
     54{
     55  state = world->atoms.begin();
     56  advanceState();
     57}
     58
     59World::AtomIterator::AtomIterator(const AtomIterator& rhs) :
     60    state(rhs.state),
     61    descr(rhs.descr)
     62  {}
     63
     64World::AtomIterator& World::AtomIterator::operator++(){
     65  advanceState();
     66}
     67
     68bool World::AtomIterator::operator==(const AtomIterator& rhs){
     69  return state==rhs.state;
     70}
     71
     72bool World::AtomIterator::operator!=(const AtomIterator& rhs){
     73  return state!=rhs.state;
     74}
     75
     76atom* World::AtomIterator::operator*(){
     77  return (*state).second;
     78}
     79
     80void World::AtomIterator::advanceState(){
     81  while(state!=world->atoms.end() && !descr->predicate(*state))
     82    state++;
     83}
     84
     85World::AtomIterator World::getAtomIter(AtomDescriptor descr){
     86  return AtomIterator(descr,this);
     87}
    4888
    4989/******************************* Singleton Stuff **************************/
  • TabularUnified src/World.hpp

    r7dad10 r865a945  
    1313#include <vector>
    1414#include <set>
     15#include <boost/shared_ptr.hpp>
    1516
    1617#include "Patterns/Observer.hpp"
     
    2829{
    2930friend class AtomDescriptor_impl;
     31friend class AtomDescriptor;
     32
     33typedef std::map<int,atom*> AtomList;
    3034public:
    3135
     
    4044  /***** Methods to work with the World *****/
    4145  molecule *createMolecule();
     46
     47protected:
     48  /**** Iterators to use internal data structures */
     49  class AtomIterator {
     50  public:
     51    AtomIterator(AtomDescriptor, World*);
     52    AtomIterator(const AtomIterator&);
     53    AtomIterator& operator++();
     54    bool operator==(const AtomIterator&);
     55    bool operator!=(const AtomIterator&);
     56    atom* operator*();
     57  protected:
     58    void advanceState();
     59    World* world;
     60    AtomList::iterator state;
     61    boost::shared_ptr<AtomDescriptor_impl>  descr;
     62  };
     63
     64  AtomIterator getAtomIter(AtomDescriptor descr);
     65
    4266private:
    4367  periodentafel *periode;
    44   std::map<int,atom*> atoms;
     68  AtomList atoms;
    4569  std::set<molecule*> molecules;
    4670
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