Changeset 734816 for src/linkedcell.hpp

Timestamp:

Apr 9, 2010, 9:55:39 AM (15 years ago)

Author:

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:

dcea0f

Parents:

fe238c

Message:

LinkedNodes is now declared inside LinkedCell and some new functions.

• as prepraratory measure we placed LinkedNodes as typedef into LinkedCell class. This caused same namespace changes elsewhere where LinkedNodes is used.
• new function GetallNeighbours() which performs going through linked cells.
• new function GetPointsInsideaSphere() which performs going through linked cells and returns all neighbours up to a given distance to a given center.

Note: New functions are not yet used elsewhere. Unit test has to be written beforehand.

Signed-off-by: heber <heber@…>

File:

• src/linkedcell.hpp (modified) (4 diffs)

src/linkedcell.hpp

@@ -33 +33 @@
 /********************************************** definitions *********************************/
 
-#define LinkedNodes list<TesselPoint *>
 
 /********************************************** declarations *******************************/
@@ -40 +39 @@
  */
 class LinkedCell {
-  public:
+private:
+
+public:
+  typedef list<TesselPoint *> LinkedNodes;
+
+
     Vector max;       // upper boundary
     Vector min;       // lower boundary
@@ -53 +57 @@
     LinkedCell(LinkedNodes *set, const double radius);
     ~LinkedCell();
-    const LinkedNodes* GetCurrentCell()const ;
-    const LinkedNodes* GetRelativeToCurrentCell(const int relative[NDIM])const ;
+    const LinkedCell::LinkedNodes* GetCurrentCell()const ;
+    const LinkedCell::LinkedNodes* GetRelativeToCurrentCell(const int relative[NDIM])const ;
     bool SetIndexToNode(const TesselPoint * const Walker)const ;
     bool SetIndexToVector(const Vector * const x)const ;
@@ -60 +64 @@
     bool CheckBounds(const int relative[NDIM])const ;
     void GetNeighbourBounds(int lower[NDIM], int upper[NDIM])const ;
+
+    LinkedCell::LinkedNodes* GetallNeighbours(const double distance) const;
+    LinkedCell::LinkedNodes* GetPointsInsideSphere(const double radius, const Vector * const center) const;
 
     // not implemented yet