source: src/tesselation.hpp@ 986ed3

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Last change on this file since 986ed3 was bdb143, checked in by Frederik Heber <heber@…>, 15 years ago

Merge branch 'StructureRefactoring' into stable

Conflicts:

molecuilder/src/analysis_bonds.cpp
molecuilder/src/analysis_bonds.hpp
molecuilder/src/builder.cpp
molecuilder/src/unittests/Makefile.am
molecuilder/src/unittests/TestRunnerMain.cpp

  • TESTFIX: Tesselations/heptan - Due to different implementations of GetCircumCenter() sequence of triangles nodes has changed in degenerate case
  • TESTFIX: Tesselation/1-3 - Due to convexity criterion fourth argument (i.e. the value at the node) has changed.

Signed-off-by: Frederik Heber <heber@…>

  • Property mode set to 100644
File size: 16.1 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. As we actually mean this stuff for atoms, we have to encapsulate it all a bit.
5 *
6 * Created on: Aug 3, 2009
7 * Author: heber
8 */
9
10#ifndef TESSELATION_HPP_
11#define TESSELATION_HPP_
12
13using namespace std;
14
15/*********************************************** includes ***********************************/
16
17// include config.h
18#ifdef HAVE_CONFIG_H
19#include <config.h>
20#endif
21
22#include <map>
23#include <list>
24#include <set>
25#include <stack>
26
27#include "atom_particleinfo.hpp"
28#include "helpers.hpp"
29#include "vector.hpp"
30
31/****************************************** forward declarations *****************************/
32
33class BoundaryPointSet;
34class BoundaryLineSet;
35class BoundaryTriangleSet;
36class LinkedCell;
37class TesselPoint;
38class PointCloud;
39class Tesselation;
40class Plane;
41
42/********************************************** definitions *********************************/
43
44#define DoTecplotOutput 1
45#define DoRaster3DOutput 1
46#define DoVRMLOutput 0
47#define TecplotSuffix ".dat"
48#define Raster3DSuffix ".r3d"
49#define VRMLSUffix ".wrl"
50
51#define ParallelEpsilon 1e-3
52
53// ======================================================= some template functions =========================================
54
55#define IndexToIndex map <int, int>
56
57#define PointMap map < int, class BoundaryPointSet * >
58#define PointSet set < class BoundaryPointSet * >
59#define PointList list < class BoundaryPointSet * >
60#define PointPair pair < int, class BoundaryPointSet * >
61#define PointTestPair pair < PointMap::iterator, bool >
62
63#define CandidateList list <class CandidateForTesselation *>
64#define CandidateMap map <class BoundaryLineSet *, class CandidateForTesselation *>
65
66#define LineMap multimap < int, class BoundaryLineSet * >
67#define LineSet set < class BoundaryLineSet * >
68#define LineList list < class BoundaryLineSet * >
69#define LinePair pair < int, class BoundaryLineSet * >
70#define LineTestPair pair < LineMap::iterator, bool >
71
72#define TriangleMap map < int, class BoundaryTriangleSet * >
73#define TriangleSet set < class BoundaryTriangleSet * >
74#define TriangleList list < class BoundaryTriangleSet * >
75#define TrianglePair pair < int, class BoundaryTriangleSet * >
76#define TriangleTestPair pair < TrianglePair::iterator, bool >
77
78#define PolygonMap map < int, class BoundaryPolygonSet * >
79#define PolygonSet set < class BoundaryPolygonSet * >
80#define PolygonList list < class BoundaryPolygonSet * >
81
82#define DistanceToPointMap multimap <double, class BoundaryPointSet * >
83#define DistanceToPointPair pair <double, class BoundaryPointSet * >
84
85#define DistanceMultiMap multimap <double, pair < PointMap::iterator, PointMap::iterator> >
86#define DistanceMultiMapPair pair <double, pair < PointMap::iterator, PointMap::iterator> >
87
88#define TesselPointList list <TesselPoint *>
89#define TesselPointSet set <TesselPoint *>
90
91#define ListOfTesselPointList list<list <TesselPoint *> *>
92
93enum centers {Opt, OtherOpt};
94
95/********************************************** declarations *******************************/
96
97template <typename T> void SetEndpointsOrdered(T endpoints[2], T endpoint1, T endpoint2)
98{
99 if (endpoint1->Nr < endpoint2->Nr) {
100 endpoints[0] = endpoint1;
101 endpoints[1] = endpoint2;
102 } else {
103 endpoints[0] = endpoint2;
104 endpoints[1] = endpoint1;
105 }
106};
107
108// ======================================================== class BoundaryPointSet =========================================
109
110class BoundaryPointSet {
111 public:
112 BoundaryPointSet();
113 BoundaryPointSet(TesselPoint * const Walker);
114 ~BoundaryPointSet();
115
116 void AddLine(BoundaryLineSet * const line);
117
118 LineMap lines;
119 int LinesCount;
120 TesselPoint *node;
121 double value;
122 int Nr;
123};
124
125ostream & operator << (ostream &ost, const BoundaryPointSet &a);
126
127// ======================================================== class BoundaryLineSet ==========================================
128
129class BoundaryLineSet {
130 public:
131 BoundaryLineSet();
132 BoundaryLineSet(BoundaryPointSet * const Point[2], const int number);
133 BoundaryLineSet(BoundaryPointSet * const Point1, BoundaryPointSet * const Point2, const int number);
134 ~BoundaryLineSet();
135
136 void AddTriangle(BoundaryTriangleSet * const triangle);
137 bool IsConnectedTo(const BoundaryLineSet * const line) const;
138 bool ContainsBoundaryPoint(const BoundaryPointSet * const point) const;
139 bool CheckConvexityCriterion() const;
140 double CalculateConvexity() const;
141 class BoundaryPointSet *GetOtherEndpoint(const BoundaryPointSet * const point) const;
142 class BoundaryTriangleSet *GetOtherTriangle(const BoundaryTriangleSet * const triangle) const;
143
144 class BoundaryPointSet *endpoints[2];
145 TriangleMap triangles;
146 int Nr;
147 bool skipped;
148};
149
150ostream & operator << (ostream &ost, const BoundaryLineSet &a);
151
152// ======================================================== class BoundaryTriangleSet =======================================
153
154class BoundaryTriangleSet {
155 public:
156 BoundaryTriangleSet();
157 BoundaryTriangleSet(class BoundaryLineSet * const line[3], const int number);
158 ~BoundaryTriangleSet();
159
160 void GetNormalVector(const Vector &NormalVector);
161 void GetCenter(Vector * const center) const;
162 bool GetIntersectionInsideTriangle(const Vector * const MolCenter, const Vector * const x, Vector * const Intersection) const;
163 double GetClosestPointInsideTriangle(const Vector * const x, Vector * const ClosestPoint) const;
164 bool ContainsBoundaryLine(const BoundaryLineSet * const line) const;
165 bool ContainsBoundaryPoint(const BoundaryPointSet * const point) const;
166 bool ContainsBoundaryPoint(const TesselPoint * const point) const;
167 class BoundaryPointSet *GetThirdEndpoint(const BoundaryLineSet * const line) const;
168 class BoundaryLineSet *GetThirdLine(const BoundaryPointSet * const point) const;
169 bool IsPresentTupel(const BoundaryPointSet * const Points[3]) const;
170 bool IsPresentTupel(const BoundaryTriangleSet * const T) const;
171
172 Plane getPlane() const;
173 Vector getEndpoint(int) const;
174 std::string getEndpointName(int) const;
175
176 class BoundaryPointSet *endpoints[3];
177 class BoundaryLineSet *lines[3];
178 Vector NormalVector;
179 Vector SphereCenter;
180 int Nr;
181
182 private:
183
184};
185
186ostream & operator << (ostream &ost, const BoundaryTriangleSet &a);
187
188
189// ======================================================== class BoundaryTriangleSet =======================================
190
191/** Set of BoundaryPointSet.
192 * This is just meant as a container for a group of endpoints, extending the node, line, triangle concept. However, this has
193 * only marginally something to do with the tesselation. Hence, there is no incorporation into the bookkeeping of the Tesselation
194 * class (i.e. no allocation, no deletion).
195 * \note we assume that the set of endpoints reside (more or less) on a plane.
196 */
197class BoundaryPolygonSet {
198 public:
199 BoundaryPolygonSet();
200 ~BoundaryPolygonSet();
201
202 Vector * GetNormalVector(const Vector &NormalVector) const;
203 void GetCenter(Vector *center) const;
204 bool ContainsBoundaryLine(const BoundaryLineSet * const line) const;
205 bool ContainsBoundaryPoint(const BoundaryPointSet * const point) const;
206 bool ContainsBoundaryPoint(const TesselPoint * const point) const;
207 bool ContainsBoundaryTriangle(const BoundaryTriangleSet * const point) const;
208 bool ContainsPresentTupel(const BoundaryPointSet * const * Points, const int dim) const;
209 bool ContainsPresentTupel(const BoundaryPolygonSet * const P) const;
210 bool ContainsPresentTupel(const PointSet &endpoints) const;
211 TriangleSet * GetAllContainedTrianglesFromEndpoints() const;
212 bool FillPolygonFromTrianglesOfLine(const BoundaryLineSet * const line);
213
214 PointSet endpoints;
215 int Nr;
216};
217
218ostream & operator << (ostream &ost, const BoundaryPolygonSet &a);
219
220// =========================================================== class TESSELPOINT ===========================================
221
222/** Is a single point of the set of Vectors, also a super-class to be inherited and and its functions to be implemented.
223 */
224class TesselPoint : virtual public ParticleInfo {
225public:
226 TesselPoint();
227 virtual ~TesselPoint();
228
229 Vector *node; // pointer to position of the dot in space
230
231 virtual ostream & operator << (ostream &ost);
232};
233
234ostream & operator << (ostream &ost, const TesselPoint &a);
235
236// =========================================================== class POINTCLOUD ============================================
237
238/** Super-class for all point clouds structures, also molecules. They have to inherit this structure and implement the virtual function to access the Vectors.
239 * This basically encapsulates a list structure.
240 */
241class PointCloud {
242public:
243 PointCloud();
244 virtual ~PointCloud();
245
246 virtual const char * const GetName() const { return "unknown"; };
247 virtual Vector *GetCenter() const { return NULL; };
248 virtual TesselPoint *GetPoint() const { return NULL; };
249 virtual int GetMaxId() const { return 0; };
250 virtual void GoToNext() const {};
251 virtual void GoToFirst() const {};
252 virtual bool IsEmpty() const { return true; };
253 virtual bool IsEnd() const { return true; };
254};
255
256// ======================================================== class CandidateForTesselation =========================================
257
258class CandidateForTesselation {
259 public :
260 CandidateForTesselation(BoundaryLineSet* currentBaseLine);
261 CandidateForTesselation(TesselPoint* candidate, BoundaryLineSet* currentBaseLine, BoundaryPointSet *point, Vector OptCandidateCenter, Vector OtherOptCandidateCenter);
262 ~CandidateForTesselation();
263
264 bool CheckValidity(const double RADIUS, const LinkedCell *LC) const;
265
266 TesselPointList pointlist;
267 const BoundaryLineSet * BaseLine;
268 const BoundaryPointSet * ThirdPoint;
269 const BoundaryTriangleSet *T;
270 Vector OldCenter;
271 Vector OptCenter;
272 Vector OtherOptCenter;
273 double ShortestAngle;
274 double OtherShortestAngle;
275};
276
277ostream & operator <<(ostream &ost, const CandidateForTesselation &a);
278
279// =========================================================== class TESSELATION ===========================================
280
281/** Contains the envelope to a PointCloud.
282 */
283class Tesselation : public PointCloud {
284 public:
285
286 Tesselation();
287 virtual ~Tesselation();
288
289 void AddTesselationPoint(TesselPoint* Candidate, const int n);
290 void SetTesselationPoint(TesselPoint* Candidate, const int n) const;
291 void AddTesselationLine(const Vector * const OptCenter, const BoundaryPointSet * const candidate, class BoundaryPointSet *a, class BoundaryPointSet *b, const int n);
292 void AddNewTesselationTriangleLine(class BoundaryPointSet *a, class BoundaryPointSet *b, const int n);
293 void AddExistingTesselationTriangleLine(class BoundaryLineSet *FindLine, int n);
294 void AddTesselationTriangle();
295 void AddTesselationTriangle(const int nr);
296 void AddCandidateTriangle(CandidateForTesselation &CandidateLine, enum centers type);
297 void AddDegeneratedTriangle(CandidateForTesselation &CandidateLine, const double RADIUS, const LinkedCell *LC);
298 void AddCandidatePolygon(CandidateForTesselation CandidateLine, const double RADIUS, const LinkedCell *LC);
299 void RemoveTesselationTriangle(class BoundaryTriangleSet *triangle);
300 void RemoveTesselationLine(class BoundaryLineSet *line);
301 void RemoveTesselationPoint(class BoundaryPointSet *point);
302 bool CheckDegeneracy(CandidateForTesselation &CandidateLine, const double RADIUS, const LinkedCell *LC) const;
303
304
305 // concave envelope
306 bool FindStartingTriangle(const double RADIUS, const LinkedCell *LC);
307 void FindSecondPointForTesselation(class TesselPoint* a, Vector Oben, class TesselPoint*& OptCandidate, double Storage[3], double RADIUS, const LinkedCell *LC);
308 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;
309 bool FindNextSuitableTriangle(CandidateForTesselation &CandidateLine, const BoundaryTriangleSet &T, const double& RADIUS, const LinkedCell *LC);
310 bool FindCandidatesforOpenLines(const double RADIUS, const LinkedCell *&LCList);
311 int CheckPresenceOfTriangle(class TesselPoint *Candidates[3]) const;
312 class BoundaryTriangleSet * GetPresentTriangle(TesselPoint *Candidates[3]);
313
314 // convex envelope
315 void TesselateOnBoundary(const PointCloud * const cloud);
316 void GuessStartingTriangle();
317 bool InsertStraddlingPoints(const PointCloud *cloud, const LinkedCell *LC);
318 double RemovePointFromTesselatedSurface(class BoundaryPointSet *point);
319 class BoundaryLineSet * FlipBaseline(class BoundaryLineSet *Base);
320 double PickFarthestofTwoBaselines(class BoundaryLineSet *Base);
321 class BoundaryPointSet *IsConvexRectangle(class BoundaryLineSet *Base);
322 IndexToIndex * FindAllDegeneratedTriangles();
323 IndexToIndex * FindAllDegeneratedLines();
324 void RemoveDegeneratedTriangles();
325 void AddBoundaryPointByDegeneratedTriangle(class TesselPoint *point, LinkedCell *LC);
326 int CorrectAllDegeneratedPolygons();
327
328 TesselPointSet * GetAllConnectedPoints(const TesselPoint* const Point) const;
329 TriangleSet * GetAllTriangles(const BoundaryPointSet * const Point) const;
330 ListOfTesselPointList * GetPathsOfConnectedPoints(const TesselPoint* const Point) const;
331 ListOfTesselPointList * GetClosedPathsOfConnectedPoints(const TesselPoint* const Point) const;
332 TesselPointList * GetCircleOfSetOfPoints(TesselPointSet *SetOfNeighbours, const TesselPoint* const Point, const Vector * const Reference = NULL) const;
333 TesselPointList * GetCircleOfConnectedTriangles(TesselPointSet *SetOfNeighbours, const TesselPoint* const Point, const Vector * const Reference) const;
334 class BoundaryPointSet * GetCommonEndpoint(const BoundaryLineSet * line1, const BoundaryLineSet * line2) const;
335 TriangleList * FindTriangles(const TesselPoint* const Points[3]) const;
336 TriangleList * FindClosestTrianglesToVector(const Vector *x, const LinkedCell* LC) const;
337 BoundaryTriangleSet * FindClosestTriangleToVector(const Vector *x, const LinkedCell* LC) const;
338 bool IsInnerPoint(const Vector &Point, const LinkedCell* const LC) const;
339 double GetDistanceSquaredToTriangle(const Vector &Point, const BoundaryTriangleSet* const triangle) const;
340 double GetDistanceToSurface(const Vector &Point, const LinkedCell* const LC) const;
341 BoundaryTriangleSet * GetClosestTriangleOnSurface(const Vector &Point, const LinkedCell* const LC) const;
342 bool AddBoundaryPoint(TesselPoint * Walker, const int n);
343 DistanceToPointMap * FindClosestBoundaryPointsToVector(const Vector *x, const LinkedCell* LC) const;
344 BoundaryLineSet * FindClosestBoundaryLineToVector(const Vector *x, const LinkedCell* LC) const;
345
346 // print for debugging
347 void PrintAllBoundaryPoints(ofstream *out) const;
348 void PrintAllBoundaryLines(ofstream *out) const;
349 void PrintAllBoundaryTriangles(ofstream *out) const;
350
351 // store envelope in file
352 void Output(const char *filename, const PointCloud * const cloud);
353
354 PointMap PointsOnBoundary;
355 LineMap LinesOnBoundary;
356 CandidateMap OpenLines;
357 TriangleMap TrianglesOnBoundary;
358 int PointsOnBoundaryCount;
359 int LinesOnBoundaryCount;
360 int TrianglesOnBoundaryCount;
361
362 // PointCloud implementation for PointsOnBoundary
363 virtual Vector *GetCenter(ofstream *out) const;
364 virtual TesselPoint *GetPoint() const;
365 virtual void GoToNext() const;
366 virtual void GoToFirst() const;
367 virtual bool IsEmpty() const;
368 virtual bool IsEnd() const;
369
370 class BoundaryPointSet *BPS[2];
371 class BoundaryLineSet *BLS[3];
372 class BoundaryTriangleSet *BTS;
373 class BoundaryTriangleSet *LastTriangle;
374 int TriangleFilesWritten;
375
376 private:
377 mutable class BoundaryPointSet *TPS[3]; //this is a Storage for pointers to triangle points, this and BPS[2] needed due to AddLine restrictions
378
379 mutable PointMap::const_iterator InternalPointer;
380
381 //bool HasOtherBaselineBetterCandidate(const BoundaryLineSet * const BaseRay, const TesselPoint * const OptCandidate, double ShortestAngle, double RADIUS, const LinkedCell * const LC) const;
382 void FindDegeneratedCandidatesforOpenLines(TesselPoint * const Sprinter, const Vector * const OptCenter);
383};
384
385
386#endif /* TESSELATION_HPP_ */
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