source: src/boundary.hpp@ caf4ba

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Last change on this file since caf4ba was 357fba, checked in by Frederik Heber <heber@…>, 16 years ago

Huge refactoring of Tesselation routines, but not finished yet.

  • new file tesselation.cpp with all of classes tesselation, Boundary..Set and CandidatesForTesselationOB
  • new file tesselationhelper.cpp with all auxiliary functions.
  • boundary.cpp just contains super functions, combininb molecule and Tesselation pointers
  • new pointer molecule::TesselStruct
  • PointMap, LineMap, TriangleMap DistanceMap have been moved from molecules.hpp to tesselation.hpp
  • new abstract class PointCloud and TesselPoint
  • atom inherits TesselPoint
  • molecule inherits PointCloud (i.e. a set of TesselPoints) and implements all virtual functions for the chained list
  • TriangleFilesWritten is thrown out, intermediate steps are written in find_nonconvex_border and not in find_next_triangle()
  • LinkedCell class uses TesselPoint as its nodes, i.e. as long as any class inherits TesselPoint, it may make use of LinkedCell as well and a PointCloud is used to initialize
  • class atom and bond definitions have been moved to own header files

NOTE: This is not bugfree yet. Tesselation of heptan produces way too many triangles, but runs without faults or leaks.
  • Property mode set to 100755
File size: 1.6 KB
Line 
1#ifndef BOUNDARY_HPP_
2#define BOUNDARY_HPP_
3
4// include config.h
5#ifdef HAVE_CONFIG_H
6#include <config.h>
7#endif
8
9// STL headers
10#include <map>
11#include <set>
12#include <deque>
13
14#include "linkedcell.hpp"
15#include "molecules.hpp"
16#include "tesselation.hpp"
17#include "tesselationhelpers.hpp"
18
19#define DEBUG 1
20#define DoSingleStepOutput 0
21#define DoTecplotOutput 1
22#define DoRaster3DOutput 1
23#define DoVRMLOutput 1
24#define TecplotSuffix ".dat"
25#define Raster3DSuffix ".r3d"
26#define VRMLSUffix ".wrl"
27
28double VolumeOfConvexEnvelope(ofstream *out, class Tesselation *TesselStruct, class config *configuration);
29double * GetDiametersOfCluster(ofstream *out, Boundaries *BoundaryPtr, molecule *mol, bool IsAngstroem);
30void PrepareClustersinWater(ofstream *out, config *configuration, molecule *mol, double ClusterVolume, double celldensity);
31molecule * FillBoxWithMolecule(ofstream *out, MoleculeListClass *List, molecule *filler, config &configuration, double distance[NDIM], double RandAtomDisplacement, double RandMolDisplacement, bool DoRandomRotation);
32void Find_convex_border(ofstream *out, molecule* mol, class Tesselation *&TesselStruct, class LinkedCell *LCList, const char *filename);
33void Find_non_convex_border(ofstream *out, molecule* mol, class Tesselation *T, class LinkedCell *LC, const char *tempbasename, const double RADIUS);
34void Find_next_suitable_point(class BoundaryTriangleSet *BaseTriangle, class BoundaryLineSet *BaseLine, atom*& OptCandidate, Vector *OptCandidateCenter, double *ShortestAngle, const double RADIUS, LinkedCell *LC);
35Boundaries *GetBoundaryPoints(ofstream *out, molecule *mol);
36
37#endif /*BOUNDARY_HPP_*/
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