source: src/linkedcell.hpp@ fc1b24

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 fc1b24 was 776b64, checked in by Frederik Heber <heber@…>, 15 years ago

Huge refactoring to make const what is const (ticket #38), continued.

  • too many changes because of too many cross-references to be able to list them up here.
  • NOTE that "make check" runs fine and did catch several error.
  • note that we had to use const_iterator several times when the map, ... was declared const.
  • at times we changed an allocated LinkedCell LCList(...) into

const LinkedCell *LCList;
LCList = new LinkedCell(...);

  • also mutable (see ticket #5) was used, e.g. for molecule::InternalPointer (PointCloud changes are allowed, because they are just accounting).

Signed-off-by: Frederik Heber <heber@…>
  • Property mode set to 100644
File size: 2.1 KB
RevLine 
[357fba]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
[e1bc68]11#ifndef LINKEDCELL_HPP_
12#define LINKEDCELL_HPP_
13
[357fba]14using namespace std;
15
[f66195]16/*********************************************** includes ***********************************/
17
[e1bc68]18// include config.h
19#ifdef HAVE_CONFIG_H
20#include <config.h>
21#endif
22
[357fba]23#include <list>
24
25#include "defs.hpp"
26#include "vector.hpp"
27
[f66195]28/****************************************** forward declarations *****************************/
29
[357fba]30class PointCloud;
[f66195]31class TesselPoint;
32
33/********************************************** definitions *********************************/
[e1bc68]34
[357fba]35#define LinkedNodes list<TesselPoint *>
[6ac7ee]36
[f66195]37/********************************************** declarations *******************************/
38
[357fba]39/** Linked Cell class for containing Vectors in real space efficiently.
40 */
41class LinkedCell {
[042f82]42 public:
43 Vector max; // upper boundary
44 Vector min; // lower boundary
[357fba]45 LinkedNodes *LC; // linked cell list
[042f82]46 double RADIUS; // cell edge length
47 int N[NDIM]; // number of cells per axis
[776b64]48 mutable int n[NDIM]; // temporary variable for current cell per axis
49 mutable int index; // temporary index variable , access by index = n[0] * N[1] * N[2] + n[1] * N[2] + n[2];
[6ac7ee]50
[042f82]51 LinkedCell();
[776b64]52 LinkedCell(const PointCloud * const set, const double RADIUS);
53 LinkedCell(LinkedNodes *set, const double radius);
[042f82]54 ~LinkedCell();
[776b64]55 const LinkedNodes* GetCurrentCell()const ;
56 const LinkedNodes* GetRelativeToCurrentCell(const int relative[NDIM])const ;
57 bool SetIndexToNode(const TesselPoint * const Walker)const ;
58 bool SetIndexToVector(const Vector * const x)const ;
59 bool CheckBounds()const ;
60 bool CheckBounds(const int relative[NDIM])const ;
61 void GetNeighbourBounds(int lower[NDIM], int upper[NDIM])const ;
[6ac7ee]62
[042f82]63 // not implemented yet
[357fba]64 bool AddNode(Vector *Walker);
65 bool DeleteNode(Vector *Walker);
66 bool MoveNode(Vector *Walker);
[e1bc68]67};
68
69#endif /*LINKEDCELL_HPP_*/
Note: See TracBrowser for help on using the repository browser.