Changeset 957c42 for src/atom.hpp


Ignore:
Timestamp:
Feb 25, 2010, 11:15:22 AM (16 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, 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:
5a7243
Parents:
0188ea (diff), 244d26 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.
Message:

Merge branch 'StructureRefactoring' into MenuRefactoring

File:
1 edited

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  • src/atom.hpp

    r0188ea r957c42  
    3232
    3333class Vector;
     34class World;
    3435
    3536/********************************************** declarations *******************************/
    … …  
    3940 */
    4041class atom : public TesselPoint, public TrajectoryParticle, public GraphNode, public BondedParticle, public virtual ParticleInfo, public virtual AtomInfo {
     42  friend atom* NewAtom();
     43  friend void  DeleteAtom(atom*);
    4144  public:
    4245    atom *previous; //!< previous atom in molecule list
    … …  
    4548    int *sort;      //!< sort criteria
    4649
    47   atom();
    48   atom(class atom *pointer);
    49   virtual ~atom();
     50  virtual atom *clone();
    5051
    5152  bool OutputIndexed(ofstream * const out, const int ElementNo, const int AtomNo, const char *comment = NULL) const;
    … …  
    6768  bool IsInParallelepiped(const Vector offset, const double *parallelepiped) const;
    6869
     70  // getter and setter
     71
     72  /**
     73   * returns the World that contains this atom.
     74   * Use this if you need to get the world without locking
     75   * the singleton for example.
     76   *
     77   */
     78  World *getWorld();
     79  void setWorld(World*);
     80
     81  virtual int getId();
     82  virtual void setId(int);
     83  protected:
     84    /**
     85     * Protected constructor to ensure construction of atoms through the world.
     86     * see World::createAtom()
     87     */
     88    atom();
     89
     90    /**
     91     * Protected copy-constructor to ensure construction of atoms by cloning.
     92     * see atom::clone()
     93     */
     94    atom(class atom *pointer);
     95
     96    /**
     97     * Protected destructor to ensure destruction of atoms through the world.
     98     * see World::destroyAtom()
     99     */
     100    virtual ~atom();
    69101  private:
     102    World* world;
     103    int id;
    70104};
    71105
     106/**
     107 * internal method used by the world. Do not use if you don't know what you are doing.
     108 * You might get burned...
     109 * Use World::createAtom() instead.
     110 */
     111atom* NewAtom();
     112
     113/**
     114* internal method used by the world. Do not use if you don't know what you are doing.
     115 * You might get burned...
     116 * Use World::destroyAtom() instead.
     117 */
     118void  DeleteAtom(atom*);
     119
     120
    72121#endif /* ATOM_HPP_ */
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