Changeset 354859 for src/World.hpp

Timestamp:

Feb 16, 2010, 5:26:59 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:

7dad10, b1d8092

Parents:

7a1ce5

Message:

Moved control of molecules and periode to World.

File:

• src/World.hpp (modified) (5 diffs)

src/World.hpp

@@ -12 +12 @@
 #include <map>
 #include <vector>
+#include <set>
 
 #include "Patterns/Observer.hpp"
@@ -20 +21 @@
 class MoleculeListClass;
 class atom;
+class molecule;
 class AtomDescriptor;
 class AtomDescriptor_impl;
@@ -29 +31 @@
 
   /***** getter and setter *****/
-  periodentafel* getPeriode();
+  // reference to pointer is used for legacy reason... reference will be removed latter to keep encapsulation of World object
+  periodentafel *&getPeriode();
   atom* getAtom(AtomDescriptor descriptor);
   std::vector<atom*> getAllAtoms(AtomDescriptor descriptor);
+  int numAtoms();
+  int numMolecules();
+
+  /***** Methods to work with the World *****/
+  molecule *createMolecule();
 private:
   periodentafel *periode;
   std::map<int,atom*> atoms;
+  std::set<molecule*> molecules;
 
 
@@ -57 +66 @@
    *****/
 public:
-  MoleculeListClass *getMolecules();
+  MoleculeListClass *&getMolecules();
 
   // functions used for the WorldContent template mechanism
@@ -63 +72 @@
   void unregisterAtom(atom *theAtom);
 private:
-  MoleculeListClass *molecules;
+  // this function cleans up anything that cannot be cleaned while the lock is active
+  // at a later point all these cleanups have to be moved to the World Class so the deadlock and
+  // race condition can both be avoided.
+  void destroyLegacy();
+
+  MoleculeListClass *molecules_deprecated;
 
   // this is needed to assign unique IDs to atoms... so far