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 c96423 was fbbcde, checked in by Frederik Heber <heber@…>, 13 years ago |
FIX: TestRunner is now compiled based on AM_CONDITIONAL set by HAVE_ECUT.
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-
Property mode
set to
100644
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File size:
1.7 KB
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Rev | Line | |
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[794bc8] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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[0aa122] | 4 | * Copyright (C) 2012 University of Bonn. All rights reserved.
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[794bc8] | 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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| 6 | */
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| 7 |
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| 8 | /*
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| 9 | * LinkedCell.cpp
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| 10 | *
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| 11 | * Created on: Nov 15, 2011
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| 12 | * Author: heber
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| 13 | */
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| 14 |
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| 15 | // include config.h
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| 16 | #ifdef HAVE_CONFIG_H
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| 17 | #include <config.h>
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| 18 | #endif
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| 19 |
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| 20 | #include "LinkedCell/types.hpp"
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| 21 |
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| 22 | #include "CodePatterns/MemDebug.hpp"
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| 23 |
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| 24 | #include <algorithm>
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| 25 |
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| 26 | #include "CodePatterns/Assert.hpp"
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| 27 | #include "LinkedCell/LinkedCell.hpp"
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| 28 | #include "Atom/TesselPoint.hpp"
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| 29 |
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| 30 |
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| 31 | LinkedCell::LinkedCell::LinkedCell(const tripleIndex &_indices) :
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| 32 | indices(_indices)
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| 33 | {}
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| 34 |
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| 35 | LinkedCell::LinkedCell::~LinkedCell()
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| 36 | {
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| 37 | // prevent us from deleting any contained points
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| 38 | clear();
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| 39 | }
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| 40 |
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| 41 | const LinkedCell::tripleIndex& LinkedCell::LinkedCell::getIndices() const
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| 42 | {
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| 43 | return indices;
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| 44 | }
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| 45 |
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| 46 | const LinkedCell::LinkedCellArray::index& LinkedCell::LinkedCell::getIndex(const size_t index) const
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| 47 | {
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| 48 | ASSERT((index >=0) && (index <=2),
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| 49 | "LinkedCell::getIndex() - given index "+toString(index)+" is out of bounds [0,2].");
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| 50 | return indices[index];
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| 51 | }
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| 52 |
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| 53 | /** Add \a *point to this LinkedCell.
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| 54 | *
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| 55 | * @param point point to add
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| 56 | */
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[029870] | 57 | void LinkedCell::LinkedCell::addPoint(const TesselPoint *point)
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[794bc8] | 58 | {
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[fbbcde] | 59 | insert(point);
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[794bc8] | 60 | }
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| 61 |
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| 62 |
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| 63 | /** Remove \a *point from this LinkedCell.
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| 64 | *
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| 65 | * We do nothing if point is not found.
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| 66 | *
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| 67 | * @param point point to remove
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| 68 | */
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| 69 | void LinkedCell::LinkedCell::deletePoint(const TesselPoint *point)
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| 70 | {
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[fbbcde] | 71 | LinkedList::iterator iter = find(point);
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[794bc8] | 72 | ASSERT( iter != end(),
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| 73 | "LinkedCell::LinkedCell::deletePoint() - "+toString(*point)+" not present in this cell.");
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| 74 | if (iter != end())
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| 75 | erase(iter);
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| 76 | }
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