Changeset b97a60 for src/World.hpp

Timestamp:

Feb 17, 2012, 3:24:18 PM (13 years ago)

Author:

Frederik Heber <heber@…>

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:

7d46e3

Parents:

3867a7

git-author:

Frederik Heber <heber@…> (01/06/12 14:37:36)

git-committer:

Frederik Heber <heber@…> (02/17/12 15:24:18)

Message:

Modified IdPool implementation to give either unique or continuous ids.

• added two class uniqueId and continuousId that get the id type via a template and contain a getNextId_impl(). Also, contains typedef is is_IdPool_trait:
  • uniqueId always return a greater id.
  • continuousId implements the old way.
• IdPool is now based on two templates, the second is the template that is inherited and its contained function used in getNextId().
• for atoms the id is the sole identifier for which we can guarantee uniqueness. For molecules uniqueness does not make sense.
• updated World's documentation on its id pools.

• TESTFIX: Filling/FillVoidWithMolecule - both changed because the order of the ids has changed. In one case the bonding id flipped, in the other one atom changed places in .xyz file. (Actually, it's surprising that this is the only glitch occuring due to the changing of the id policy).

File:

• src/World.hpp (modified) (3 diffs)

src/World.hpp

@@ -32 +32 @@
 #include "CodePatterns/Observer/ObservedContainer.hpp"
 #include "CodePatterns/Range.hpp"
+#include "IdPool_policy.hpp"
 #include "IdPool.hpp"
 #include "LinkedCell/LinkedCell_View.hpp"
@@ -465 +466 @@
    * The pool contains ranges of free ids in the form [bottom,top).
    */
-  IdPool<atomId_t> atomIdPool;
+  IdPool<atomId_t, uniqueId> atomIdPool;
 
   MoleculeSet molecules;
@@ -474 +475 @@
    * The pool contains ranges of free ids in the form [bottom,top).
    */
-  IdPool<moleculeId_t> moleculeIdPool;
+  IdPool<moleculeId_t, continuousId> moleculeIdPool;
 
 private: