Changeset d2dbac0


Ignore:
Timestamp:
Feb 25, 2010, 10:50:54 AM (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:
244d26
Parents:
0e2a47
Message:

moved Iterators for the World to a seperate file

Location:
src
Files:
1 added
3 edited

Legend:

Unmodified
Added
Removed

  • src/Makefile.am

    r0e2a47 rd2dbac0  
    3232DESCRIPTORHEADER = Descriptors/AtomDescriptor.hpp Descriptors/AtomIdDescriptor.hpp Descriptors/AtomTypeDescriptor.hpp
    3333
    34 SOURCE = ${ANALYSISSOURCE} ${ATOMSOURCE} ${PATTERNSOURCE} ${UISOURCE} ${DESCRIPTORSOURCE} ${LEGACYSOURCE} bond.cpp bondgraph.cpp boundary.cpp config.cpp element.cpp ellipsoid.cpp errorlogger.cpp graph.cpp helpers.cpp info.cpp leastsquaremin.cpp linkedcell.cpp lists.cpp log.cpp logger.cpp memoryusageobserver.cpp moleculelist.cpp molecule.cpp molecule_dynamics.cpp molecule_fragmentation.cpp molecule_geometry.cpp molecule_graph.cpp molecule_pointcloud.cpp parser.cpp periodentafel.cpp tesselation.cpp tesselationhelpers.cpp vector.cpp verbose.cpp World.cpp
     34SOURCE = ${ANALYSISSOURCE} ${ATOMSOURCE} ${PATTERNSOURCE} ${UISOURCE} ${DESCRIPTORSOURCE} ${LEGACYSOURCE} bond.cpp bondgraph.cpp boundary.cpp config.cpp element.cpp ellipsoid.cpp errorlogger.cpp graph.cpp helpers.cpp info.cpp leastsquaremin.cpp linkedcell.cpp lists.cpp log.cpp logger.cpp memoryusageobserver.cpp moleculelist.cpp molecule.cpp molecule_dynamics.cpp molecule_fragmentation.cpp molecule_geometry.cpp molecule_graph.cpp molecule_pointcloud.cpp parser.cpp periodentafel.cpp tesselation.cpp tesselationhelpers.cpp vector.cpp verbose.cpp World.cpp WorldIterators.cpp
    3535HEADER = ${ANALYSISHEADER} ${ATOMHEADER} ${PATTERNHEADER} ${UIHEADER} ${DESCRIPTORHEADER} ${LEGACYHEADER} bond.hpp bondgraph.hpp boundary.hpp config.hpp defs.hpp element.hpp ellipsoid.hpp errorlogger.hpp graph.hpp helpers.hpp info.hpp leastsquaremin.hpp linkedcell.hpp lists.hpp log.hpp logger.hpp memoryallocator.hpp memoryusageobserver.hpp molecule.hpp molecule_template.hpp parser.hpp periodentafel.hpp stackclass.hpp tesselation.hpp tesselationhelpers.hpp vector.hpp verbose.hpp World.hpp
    3636

  • src/World.cpp

    r0e2a47 rd2dbac0  
    4949  mol = new molecule(periode);
    5050  molecules_deprecated->insert(mol);
    51   molecules.insert(mol);
     51  assert(!molecules.count(currMoleculeId));
     52  molecules[currMoleculeId++] = mol;
    5253  mol->signOn(this);
    5354  return mol;
    … …  
    5859  OBSERVE;
    5960  atom *res = NewAtom();
     61  assert(!atoms.count(currAtomId));
    6062  res->setId(currAtomId++);
    6163  res->setWorld(this);
    … …  
    6668int World::registerAtom(atom *atom){
    6769  OBSERVE;
     70  assert(!atoms.count(currAtomId));
    6871  atom->setId(currAtomId++);
    6972  atom->setWorld(this);
    … …  
    107110/******************************* Iterators ********************************/
    108111
    109 World::AtomIterator::AtomIterator(){
    110   state = World::get()->atomEnd();
    111 }
    112 
    113 World::AtomIterator::AtomIterator(AtomDescriptor _descr, World* _world) :
    114     descr(_descr.get_impl()),
    115     world(_world),
    116     index(0)
    117 {
    118   state = world->atoms.begin();
    119   advanceState();
    120 }
    121 
    122 World::AtomIterator::AtomIterator(const AtomIterator& rhs) :
    123     state(rhs.state),
    124     descr(rhs.descr),
    125     index(rhs.index),
    126     world(rhs.world)
    127   {}
    128 
    129 World::AtomIterator& World::AtomIterator::operator=(const AtomIterator& rhs)
    130 {
    131   if(&rhs!=this){
    132     state=rhs.state;
    133     descr=rhs.descr;
    134     index=rhs.index;
    135     world=rhs.world;
    136   }
    137   return *this;
    138 }
    139 
    140 World::AtomIterator& World::AtomIterator::operator++(){
    141   ++state;
    142   ++index;
    143   advanceState();
    144   return *this;
    145 }
    146 
    147 World::AtomIterator World::AtomIterator::operator++(int){
    148   AtomIterator res(*this);
    149   ++(*this);
    150   return res;
    151 }
    152 
    153 bool World::AtomIterator::operator==(const AtomIterator& rhs){
    154   return state==rhs.state;
    155 }
    156 
    157 bool World::AtomIterator::operator==(const World::AtomList::iterator& rhs){
    158   return state==rhs;
    159 }
    160 
    161 bool World::AtomIterator::operator!=(const AtomIterator& rhs){
    162   return state!=rhs.state;
    163 }
    164 
    165 bool World::AtomIterator::operator!=(const World::AtomList::iterator& rhs){
    166   return state!=rhs;
    167 }
    168 
    169 atom* World::AtomIterator::operator*(){
    170   return (*state).second;
    171 }
    172 
    173 void World::AtomIterator::advanceState(){
    174   while((state!=world->atoms.end()) && (!descr->predicate(*state))){
    175     ++state;
    176     ++index;
    177   }
    178 }
    179 
    180 int World::AtomIterator::getCount(){
    181   return index;
    182 }
     112/*
     113 * Actual Implementation of the iterators can be found in WorldIterators.cpp
     114 */
    183115
    184116World::AtomIterator World::getAtomIter(AtomDescriptor descr){
    … …  
    186118}
    187119
    188 World::AtomList::iterator World::atomEnd(){
     120World::AtomSet::iterator World::atomEnd(){
    189121  return atoms.end();
    190122}
    … …  
    200132World::World() :
    201133    currAtomId(0),
     134    currMoleculeId(0),
    202135    periode(new periodentafel),
    203136    molecules_deprecated(new MoleculeListClass),
    204     atoms()
     137    atoms(),
     138    molecules()
    205139{
    206140  molecules_deprecated->signOn(this);
    … …  
    211145  delete molecules_deprecated;
    212146  delete periode;
    213   AtomList::iterator iter;
     147  AtomSet::iterator iter;
    214148  for(iter=atoms.begin();iter!=atoms.end();++iter){
    215149    DeleteAtom((*iter).second);

  • src/World.hpp

    r0e2a47 rd2dbac0  
    4141template<typename> friend class AtomsCalculation;
    4242
    43 typedef std::map<int,atom*> AtomList;
     43typedef std::map<int,atom*> AtomSet;
     44typedef std::map<int,molecule*> MoleculeSet;
    4445public:
    4546
    … …  
    131132    AtomIterator  operator++(int);  // postfix with dummy parameter
    132133    bool operator==(const AtomIterator&);
    133     bool operator==(const AtomList::iterator&);
     134    bool operator==(const AtomSet::iterator&);
    134135    bool operator!=(const AtomIterator&);
    135     bool operator!=(const AtomList::iterator&);
     136    bool operator!=(const AtomSet::iterator&);
    136137    atom* operator*();
    137138
    … …  
    140141    void advanceState();
    141142    World* world;
    142     AtomList::iterator state;
     143    AtomSet::iterator state;
    143144    boost::shared_ptr<AtomDescriptor_impl>  descr;
    144145    int index;
    … …  
    152153
    153154  /**
    154    * returns an iterator to the end of the AtomList. Due to overloading this iterator
     155   * returns an iterator to the end of the AtomSet. Due to overloading this iterator
    155156   * can be compared to iterators produced by getAtomIter (see the mis-matching types).
    156157   * Thus it can be used to detect when such an iterator is at the end of the list.
    157158   * used for internal purposes, like AtomProcesses and AtomCalculations.
    158159   */
    159   AtomList::iterator atomEnd();
     160  AtomSet::iterator atomEnd();
    160161
    161162  /******* Internal manipulation routines for double callback and Observer mechanism ******/
    … …  
    164165private:
    165166  periodentafel *periode;
    166   AtomList atoms;
     167  AtomSet atoms;
    167168  int currAtomId; //!< stores the next available Id for atoms
    168   std::set<molecule*> molecules;
     169  MoleculeSet molecules;
     170  int currMoleculeId;
    169171
    170172
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