source: src/linkedcell.hpp@ 0e01b4

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
Last change on this file since 0e01b4 was ffe885, checked in by Frederik Heber <heber@…>, 15 years ago

BUGFIX: LinkedCell::GetPointsInsideSphere() did not work if center of sphere was outside of LinkedCell's domain.
  • Property mode set to 100644
File size: 2.4 KB
Line 
1/*
2 * linkedcell.hpp
3 *
4 * If the linked cell should be usable, the class has to inherit LCNodeSet and the nodes (containing the Vectors) have to inherit LCNode. This works well
5 * for molecule and atom classes.
6 *
7 * Created on: Aug 3, 2009
8 * Author: heber
9 */
10
11#ifndef LINKEDCELL_HPP_
12#define LINKEDCELL_HPP_
13
14using namespace std;
15
16/*********************************************** includes ***********************************/
17
18// include config.h
19#ifdef HAVE_CONFIG_H
20#include <config.h>
21#endif
22
23#include <list>
24
25#include "defs.hpp"
26#include "vector.hpp"
27
28/****************************************** forward declarations *****************************/
29
30class PointCloud;
31class TesselPoint;
32
33/********************************************** definitions *********************************/
34
35
36/********************************************** declarations *******************************/
37
38/** Linked Cell class for containing Vectors in real space efficiently.
39 */
40class LinkedCell {
41private:
42
43public:
44 typedef list<TesselPoint *> LinkedNodes;
45
46
47 Vector max; // upper boundary
48 Vector min; // lower boundary
49 LinkedNodes *LC; // linked cell list
50 double RADIUS; // cell edge length
51 int N[NDIM]; // number of cells per axis
52 mutable int n[NDIM]; // temporary variable for current cell per axis
53 mutable int index; // temporary index variable , access by index = n[0] * N[1] * N[2] + n[1] * N[2] + n[2];
54
55 LinkedCell();
56 LinkedCell(const PointCloud * const set, const double RADIUS);
57 LinkedCell(LinkedNodes *set, const double radius);
58 ~LinkedCell();
59 const LinkedCell::LinkedNodes* GetCurrentCell()const ;
60 const LinkedCell::LinkedNodes* GetRelativeToCurrentCell(const int relative[NDIM])const ;
61 bool SetIndexToNode(const TesselPoint * const Walker)const ;
62 bool SetIndexToVector(const Vector * const x)const ;
63 double SetClosestIndexToOutsideVector(const Vector * const x) const;
64 bool CheckBounds()const ;
65 bool CheckBounds(const int relative[NDIM])const ;
66 void GetNeighbourBounds(int lower[NDIM], int upper[NDIM], int step = 1)const ;
67
68 LinkedCell::LinkedNodes* GetallNeighbours(const double distance = 0) const;
69 LinkedCell::LinkedNodes* GetPointsInsideSphere(const double radius, const Vector * const center) const;
70 // not implemented yet
71 bool AddNode(Vector *Walker);
72 bool DeleteNode(Vector *Walker);
73 bool MoveNode(Vector *Walker);
74};
75
76#endif /*LINKEDCELL_HPP_*/
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