source: src/tesselation.hpp@ 9ee38b

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 9ee38b was 88b400, checked in by Frederik Heber <heber@…>, 15 years ago

converted #define's to enums, consts and typedefs [Meyers, "Effective C++", item 1].

basic changes:

  • #define bla 1.3 -> const double bla = 1.3
  • #define bla "test" -> const char * const bla = "test
  • use class specific constants! (HULLEPSILON)

const int Class::bla = 1.3; (in .cpp)
static const int bla; (in .hpp inside class private section)

  • "enum hack": #define bla 5 -> enum { bla = 5 };
    • if const int bla=5; impossible
    • e.g. necessary if constant is used in array declaration (int blabla[bla];)

details:

  • new file defs.cpp where const double reside in and are referenced by extern "C" const double
  • joiner.cpp: main() had to be changed due to concatenation of two #define possible, of two const char * not
  • class specific constants: HULLEPSILON, BONDTHRESHOLD, SPHERERADIUS
  • extended GetPathLengthonCircumCircle to additional parameter HULLEPSILON
  • Property mode set to 100644
File size: 7.9 KB
Line 
1/*
2 * tesselation.hpp
3 *
4 * The tesselation class is meant to contain the envelope (concave, convex or neither) of a set of Vectors.
5 * As we actually mean this stuff for atoms, we have to encapsulate it all a bit.
6 *
7 * Created on: Aug 3, 2009
8 * Author: heber
9 */
10
11#ifndef TESSELATION_HPP_
12#define TESSELATION_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 <map>
24#include <list>
25#include <set>
26#include <stack>
27
28#include "BoundaryMaps.hpp"
29#include "PointCloud.hpp"
30#include "TesselPoint.hpp"
31#include "atom_particleinfo.hpp"
32#include "Helpers/helpers.hpp"
33#include "LinearAlgebra/Vector.hpp"
34
35
36/****************************************** forward declarations *****************************/
37
38class BoundaryPointSet;
39class BoundaryLineSet;
40class BoundaryTriangleSet;
41class CandidateForTesselation;
42class LinkedCell;
43class Tesselation;
44class Plane;
45
46/********************************************** definitions *********************************/
47
48enum { DoTecplotOutput=1 };
49enum { DoRaster3DOutput=1 };
50enum { DoVRMLOutput=0 };
51
52extern "C" const char *TecplotSuffix;
53extern "C" const char *Raster3DSuffix;
54extern "C" const char *VRMLSUffix;
55
56extern "C" const double ParallelEpsilon;
57
58// ======================================================= some template functions =========================================
59
60/********************************************** declarations *******************************/
61
62// =========================================================== class TESSELATION ===========================================
63
64/** Contains the envelope to a PointCloud.
65 */
66class Tesselation : public PointCloud {
67 public:
68
69 Tesselation();
70 virtual ~Tesselation();
71
72 void AddTesselationPoint(TesselPoint* Candidate, const int n);
73 void SetTesselationPoint(TesselPoint* Candidate, const int n) const;
74 void AddTesselationLine(const Vector * OptCenter, const BoundaryPointSet * const candidate, class BoundaryPointSet *a, class BoundaryPointSet *b, const int n);
75 void AddNewTesselationTriangleLine(class BoundaryPointSet *a, class BoundaryPointSet *b, const int n);
76 void AddExistingTesselationTriangleLine(class BoundaryLineSet *FindLine, int n);
77 void AddTesselationTriangle();
78 void AddTesselationTriangle(const int nr);
79 void AddCandidateTriangle(CandidateForTesselation &CandidateLine, enum centers type);
80 void AddDegeneratedTriangle(CandidateForTesselation &CandidateLine, const double RADIUS, const LinkedCell *LC);
81 void AddCandidatePolygon(CandidateForTesselation CandidateLine, const double RADIUS, const LinkedCell *LC);
82 void RemoveTesselationTriangle(class BoundaryTriangleSet *triangle);
83 void RemoveTesselationLine(class BoundaryLineSet *line);
84 void RemoveTesselationPoint(class BoundaryPointSet *point);
85 bool CheckDegeneracy(CandidateForTesselation &CandidateLine, const double RADIUS, const LinkedCell *LC) const;
86
87
88 // concave envelope
89 bool FindStartingTriangle(const double RADIUS, const LinkedCell *LC);
90 void FindSecondPointForTesselation(class TesselPoint* a, Vector Oben, class TesselPoint*& OptCandidate, double Storage[3], double RADIUS, const LinkedCell *LC);
91 void FindThirdPointForTesselation(const Vector &NormalVector, const Vector &SearchDirection, const Vector &OldSphereCenter, CandidateForTesselation &CandidateLine, const class BoundaryPointSet * const ThirdNode, const double RADIUS, const LinkedCell *LC) const;
92 bool FindNextSuitableTriangle(CandidateForTesselation &CandidateLine, const BoundaryTriangleSet &T, const double& RADIUS, const LinkedCell *LC);
93 bool FindCandidatesforOpenLines(const double RADIUS, const LinkedCell *&LCList);
94 int CheckPresenceOfTriangle(class TesselPoint *Candidates[3]) const;
95 class BoundaryTriangleSet * GetPresentTriangle(TesselPoint *Candidates[3]);
96
97 // convex envelope
98 void TesselateOnBoundary(const PointCloud * const cloud);
99 void GuessStartingTriangle();
100 bool InsertStraddlingPoints(const PointCloud *cloud, const LinkedCell *LC);
101 double RemovePointFromTesselatedSurface(class BoundaryPointSet *point);
102 class BoundaryLineSet * FlipBaseline(class BoundaryLineSet *Base);
103 double PickFarthestofTwoBaselines(class BoundaryLineSet *Base);
104 class BoundaryPointSet *IsConvexRectangle(class BoundaryLineSet *Base);
105 IndexToIndex * FindAllDegeneratedTriangles();
106 IndexToIndex * FindAllDegeneratedLines();
107 void RemoveDegeneratedTriangles();
108 void AddBoundaryPointByDegeneratedTriangle(class TesselPoint *point, LinkedCell *LC);
109 int CorrectAllDegeneratedPolygons();
110
111 TesselPointSet * GetAllConnectedPoints(const TesselPoint* const Point) const;
112 TriangleSet * GetAllTriangles(const BoundaryPointSet * const Point) const;
113 ListOfTesselPointList * GetPathsOfConnectedPoints(const TesselPoint* const Point) const;
114 ListOfTesselPointList * GetClosedPathsOfConnectedPoints(const TesselPoint* const Point) const;
115 TesselPointList * GetCircleOfSetOfPoints(TesselPointSet *SetOfNeighbours, const TesselPoint* const Point, const Vector &Reference) const;
116 TesselPointList * GetCircleOfConnectedTriangles(TesselPointSet *SetOfNeighbours, const TesselPoint* const Point, const Vector &Reference) const;
117 class BoundaryPointSet * GetCommonEndpoint(const BoundaryLineSet * line1, const BoundaryLineSet * line2) const;
118 TriangleList * FindTriangles(const TesselPoint* const Points[3]) const;
119 TriangleList * FindClosestTrianglesToVector(const Vector &x, const LinkedCell* LC) const;
120 BoundaryTriangleSet * FindClosestTriangleToVector(const Vector &x, const LinkedCell* LC) const;
121 bool IsInnerPoint(const Vector &Point, const LinkedCell* const LC) const;
122 double GetDistanceSquaredToTriangle(const Vector &Point, const BoundaryTriangleSet* const triangle) const;
123 double GetDistanceToSurface(const Vector &Point, const LinkedCell* const LC) const;
124 BoundaryTriangleSet * GetClosestTriangleOnSurface(const Vector &Point, const LinkedCell* const LC) const;
125 bool AddBoundaryPoint(TesselPoint * Walker, const int n);
126 DistanceToPointMap * FindClosestBoundaryPointsToVector(const Vector &x, const LinkedCell* LC) const;
127 BoundaryLineSet * FindClosestBoundaryLineToVector(const Vector &x, const LinkedCell* LC) const;
128
129 // print for debugging
130 void PrintAllBoundaryPoints(ofstream *out) const;
131 void PrintAllBoundaryLines(ofstream *out) const;
132 void PrintAllBoundaryTriangles(ofstream *out) const;
133
134 // store envelope in file
135 void Output(const char *filename, const PointCloud * const cloud);
136
137 PointMap PointsOnBoundary;
138 LineMap LinesOnBoundary;
139 CandidateMap OpenLines;
140 TriangleMap TrianglesOnBoundary;
141 int PointsOnBoundaryCount;
142 int LinesOnBoundaryCount;
143 int TrianglesOnBoundaryCount;
144
145 // PointCloud implementation for PointsOnBoundary
146 virtual Vector *GetCenter(ofstream *out) const;
147 virtual TesselPoint *GetPoint() const;
148 virtual void GoToNext() const;
149 virtual void GoToFirst() const;
150 virtual bool IsEmpty() const;
151 virtual bool IsEnd() const;
152
153 class BoundaryPointSet *BPS[2];
154 class BoundaryLineSet *BLS[3];
155 class BoundaryTriangleSet *BTS;
156 class BoundaryTriangleSet *LastTriangle;
157 int TriangleFilesWritten;
158
159 private:
160 static const double HULLEPSILON; //!< TODO: Get rid of HULLEPSILON, points to numerical instabilities
161
162 mutable class BoundaryPointSet *TPS[3]; //this is a Storage for pointers to triangle points, this and BPS[2] needed due to AddLine restrictions
163
164 mutable PointMap::const_iterator InternalPointer;
165
166 //bool HasOtherBaselineBetterCandidate(const BoundaryLineSet * const BaseRay, const TesselPoint * const OptCandidate, double ShortestAngle, double RADIUS, const LinkedCell * const LC) const;
167 void FindDegeneratedCandidatesforOpenLines(TesselPoint * const Sprinter, const Vector * const OptCenter);
168};
169
170
171#endif /* TESSELATION_HPP_ */
Note: See TracBrowser for help on using the repository browser.