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
Rev | Line | |
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[357fba] | 1 | /*
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| 2 | * linkedcell.hpp
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| 3 | *
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| 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
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| 5 | * for molecule and atom classes.
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| 6 | *
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| 7 | * Created on: Aug 3, 2009
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| 8 | * Author: heber
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| 9 | */
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| 10 |
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[e1bc68] | 11 | #ifndef LINKEDCELL_HPP_
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| 12 | #define LINKEDCELL_HPP_
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| 13 |
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[357fba] | 14 | using namespace std;
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| 15 |
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[e1bc68] | 16 | // include config.h
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| 17 | #ifdef HAVE_CONFIG_H
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| 18 | #include <config.h>
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| 19 | #endif
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| 20 |
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[357fba] | 21 | #include <list>
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| 22 |
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| 23 | #include "defs.hpp"
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| 24 | #include "helpers.hpp"
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| 25 | #include "vector.hpp"
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| 26 |
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| 27 | class TesselPoint;
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| 28 | class PointCloud;
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[e1bc68] | 29 |
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[357fba] | 30 | #define LinkedNodes list<TesselPoint *>
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[6ac7ee] | 31 |
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[357fba] | 32 | /** Linked Cell class for containing Vectors in real space efficiently.
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| 33 | */
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| 34 | class LinkedCell {
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[042f82] | 35 | public:
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| 36 | Vector max; // upper boundary
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| 37 | Vector min; // lower boundary
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[357fba] | 38 | LinkedNodes *LC; // linked cell list
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[042f82] | 39 | double RADIUS; // cell edge length
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| 40 | int N[NDIM]; // number of cells per axis
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| 41 | int n[NDIM]; // temporary variable for current cell per axis
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| 42 | int index; // temporary index variable , access by index = n[0] * N[1] * N[2] + n[1] * N[2] + n[2];
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[6ac7ee] | 43 |
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[042f82] | 44 | LinkedCell();
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[357fba] | 45 | LinkedCell(PointCloud *set, double RADIUS);
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[8cd903] | 46 | LinkedCell(LinkedNodes *set, double radius);
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[042f82] | 47 | ~LinkedCell();
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[357fba] | 48 | LinkedNodes* GetCurrentCell();
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[ab1932] | 49 | bool SetIndexToNode(const TesselPoint *Walker);
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[0dbddc] | 50 | bool SetIndexToVector(const Vector *x);
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[042f82] | 51 | bool CheckBounds();
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[0f4538] | 52 | void GetNeighbourBounds(int lower[NDIM], int upper[NDIM]);
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[6ac7ee] | 53 |
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[042f82] | 54 | // not implemented yet
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[357fba] | 55 | bool AddNode(Vector *Walker);
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| 56 | bool DeleteNode(Vector *Walker);
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| 57 | bool MoveNode(Vector *Walker);
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[e1bc68] | 58 | };
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| 59 |
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| 60 | #endif /*LINKEDCELL_HPP_*/
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