source: src/LinkedCell/linkedcell.hpp@ d66cb7

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 d66cb7 was 6bd7e0, checked in by Frederik Heber <heber@…>, 13 years ago

Renamed old LinkedCell class to LinkedCell_deprecated.

  • this is preparatory for a smooth transition to the new implementation.
  • note that class LinkedCell and namespace LinkedCell bite each other so far.
  • Property mode set to 100644
File size: 2.7 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#include <vector>
25#include <map>
26
27//#include "CodePatterns/Assert.hpp"
28//#include "CodePatterns/Log.hpp"
29//#include "CodePatterns/Verbose.hpp"
30#include "Helpers/defs.hpp"
31#include "LinearAlgebra/Vector.hpp"
32#include "World.hpp"
33
34/****************************************** forward declarations *****************************/
35
36class IPointCloud;
37class TesselPoint;
38
39/********************************************** definitions *********************************/
40
41//< Upper bound for number of cell nodes used in sensibility check on allocation.
42enum { MAX_LINKEDCELLNODES = 1000000 };
43
44/********************************************** declarations *******************************/
45
46typedef std::list<TesselPoint *> TesselPointSTLList;
47
48/** Linked Cell class for containing Vectors in real space efficiently.
49 */
50class LinkedCell_deprecated {
51private:
52
53public:
54 Vector max; // upper boundary
55 Vector min; // lower boundary
56 TesselPointSTLList *LC; // linked cell list
57 double RADIUS; // cell edge length
58 int N[NDIM]; // number of cells per axis
59 mutable int n[NDIM]; // temporary variable for current cell per axis
60 mutable int index; // temporary index variable , access by index = n[0] * N[1] * N[2] + n[1] * N[2] + n[2];
61
62 LinkedCell_deprecated();
63 LinkedCell_deprecated(IPointCloud &set, const double radius);
64 ~LinkedCell_deprecated();
65 const TesselPointSTLList* GetCurrentCell()const ;
66 const TesselPointSTLList* GetRelativeToCurrentCell(const int relative[NDIM])const ;
67 bool SetIndexToNode(const TesselPoint * const Walker)const ;
68 bool SetIndexToVector(const Vector &x)const ;
69 double SetClosestIndexToOutsideVector(const Vector * const x) const;
70 bool CheckBounds()const ;
71 bool CheckBounds(const int relative[NDIM])const ;
72 void GetNeighbourBounds(int lower[NDIM], int upper[NDIM], int step = 1)const ;
73
74 TesselPointSTLList* GetallNeighbours(const double distance = 0) const;
75 TesselPointSTLList* GetPointsInsideSphere(const double radius, const Vector * const center) const;
76 // not implemented yet
77 bool AddNode(Vector *Walker);
78 bool DeleteNode(Vector *Walker);
79 bool MoveNode(Vector *Walker);
80};
81
82#endif /*LINKEDCELL_HPP_*/
Note: See TracBrowser for help on using the repository browser.