source: src/LinkedCell/PointCloudAdaptor.hpp@ bf6245

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 Candidate_v1.7.0 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 bf6245 was 6f0841, checked in by Frederik Heber <heber@…>, 14 years ago

Shifted all modules related to atoms into own subfolder src/Atom/

  • also created own convenience library for this. This makes unit testing on list containing TesselPoint or atom a lot easier.
  • shifted TesselPoint to src/Atom from src/Tesselation and adapted include's.
  • Property mode set to 100644
File size: 2.0 KB
Line 
1/*
2 * PointCloudAdaptor.hpp
3 *
4 * Created on: Feb 21, 2011
5 * Author: heber
6 */
7
8#ifndef POINTCLOUDADAPTOR_HPP_
9#define POINTCLOUDADAPTOR_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include "CodePatterns/Assert.hpp"
17#include "LinearAlgebra/Vector.hpp"
18#include "LinkedCell/IPointCloud.hpp"
19#include "Atom/TesselPoint.hpp"
20
21/** Adaptor class to IPointCloud, specialized for all needed classes.
22 */
23template <class container_type,
24 class iterator_type = typename container_type::iterator>
25class PointCloudAdaptor: public IPointCloud
26{
27public:
28 PointCloudAdaptor(container_type *_list, const std::string _name) :
29 list(_list),
30 name(_name)
31 {}
32 virtual ~PointCloudAdaptor()
33 {
34 list = NULL;
35 }
36
37 const std::string& GetName() const
38 {
39 return name;
40 }
41 Vector *GetCenter() const
42 {
43 Vector *Center = new Vector(0., 0., 0.);
44 int num = 0;
45 for (iterator_type iter = iterator_type(list->begin());
46 iter != iterator_type(list->end());
47 ++iter) {
48 (*Center) += ((*iter)->getPosition());
49 num++;
50 }
51 Center->Scale(1. / num);
52 return Center;
53 }
54
55 TesselPoint *GetPoint()
56 {
57 ASSERT(!IsEnd(), "PointCloudAdaptor<T>::getPoint() - invalid InternalIterator.");
58 return (*InternalIterator)->getTesselPoint();
59 }
60 int GetMaxId() const
61 {
62 int maxid = -1;
63 for (iterator_type iter = iterator_type(list->begin());
64 iter != iterator_type(list->end());
65 ++iter) {
66 if ((maxid == -1) || ((*iter)->getNr() > maxid)) {
67 maxid = (*iter)->getNr();
68 }
69 }
70 return maxid;
71 }
72 void GoToNext()
73 {
74 if (InternalIterator != iterator_type(list->end()))
75 ++InternalIterator;
76 }
77 void GoToFirst()
78 {
79 InternalIterator = iterator_type(list->begin());
80 }
81 bool IsEmpty() const
82 {
83 return list->begin() == list->end();
84 }
85 bool IsEnd() const
86 {
87 return InternalIterator == iterator_type(list->end());
88 }
89
90private:
91 container_type *list;
92 iterator_type InternalIterator;
93 const std::string name;
94};
95
96
97
98#endif /* POINTCLOUDADAPTOR_HPP_ */
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