source: src/linkedcell.hpp@ f66195

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 f66195 was f66195, checked in by Frederik Heber <heber@…>, 15 years ago

forward declarations used to untangle interdependet classes.

  • basically, everywhere in header files we removed '#include' lines were only pointer to the respective classes were used and the include line was moved to the implementation file.
  • as a sidenote, lots of funny errors happened because headers were included via a nesting over three other includes. Now, all should be declared directly as needed, as only very little include lines remain in header files.
  • Property mode set to 100644
File size: 1.9 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#define LinkedNodes list<TesselPoint *>
36
37/********************************************** declarations *******************************/
38
39/** Linked Cell class for containing Vectors in real space efficiently.
40 */
41class LinkedCell {
42 public:
43 Vector max; // upper boundary
44 Vector min; // lower boundary
45 LinkedNodes *LC; // linked cell list
46 double RADIUS; // cell edge length
47 int N[NDIM]; // number of cells per axis
48 int n[NDIM]; // temporary variable for current cell per axis
49 int index; // temporary index variable , access by index = n[0] * N[1] * N[2] + n[1] * N[2] + n[2];
50
51 LinkedCell();
52 LinkedCell(PointCloud *set, double RADIUS);
53 LinkedCell(LinkedNodes *set, double radius);
54 ~LinkedCell();
55 LinkedNodes* GetCurrentCell();
56 bool SetIndexToNode(const TesselPoint *Walker);
57 bool SetIndexToVector(const Vector *x);
58 bool CheckBounds();
59 void GetNeighbourBounds(int lower[NDIM], int upper[NDIM]);
60
61 // not implemented yet
62 bool AddNode(Vector *Walker);
63 bool DeleteNode(Vector *Walker);
64 bool MoveNode(Vector *Walker);
65};
66
67#endif /*LINKEDCELL_HPP_*/
Note: See TracBrowser for help on using the repository browser.