source: src/boundary.hpp@ 08ef35

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Last change on this file since 08ef35 was 08ef35, checked in by Frederik Heber <heber@…>, 16 years ago

New function ConvexizeNonconvexEnvelope() to calculate the volume of a non-convex envelope.

The central idea is that the volume of a convex envelope is easy to determine as a sum of pyramids with respect to a center inside the envelope. Hence, if we can "reduce" the non-convex envelope to a convex one in such a way that we know the added volume, we may determine the volume of a non-convex envelope.
The nice side effect is that we may use our Find_non_convex_border() algorithm to calculate also the convex envelope.

  • We go through all BoundaryPoints and check whether one of its Baselines does not fulfill the ConvexCriterion. If so, we remove it, as it can not be a boundary point on the convex envelope, and re-construct the attached triangles. The added volume is a general tetraeder, whose formula is known.
  • FIX: Find_convex_border() - We check whether AddPoint is successful or not.
  • builder.cpp: case 'o' - changed to use ConvexizeNonconvexEnvelope() instead of Find_convex_border()
  • Tesselation:AddPoint() - now takes second argument which is the index for BPS and always set BPS to either the newly created or the already present point. Return argument discerns between new and already present point.
  • Tesselation::BPS, BLS, BTS are now public not private. We have to access them from ConvexizeNonconvexEnvelope()
  • Property mode set to 100755
File size: 1.9 KB
RevLine 
[8eb17a]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
[a80fbdf]12#include "config.hpp"
[6ac7ee]13#include "linkedcell.hpp"
[8eb17a]14#include "molecules.hpp"
[357fba]15#include "tesselation.hpp"
16
17#define DEBUG 1
18#define DoSingleStepOutput 0
[f3278b]19#define SingleStepWidth 1
[357fba]20#define DoTecplotOutput 1
21#define DoRaster3DOutput 1
22#define DoVRMLOutput 1
23#define TecplotSuffix ".dat"
24#define Raster3DSuffix ".r3d"
25#define VRMLSUffix ".wrl"
[8eb17a]26
[edb93c]27#define DistancePair pair < double, atom* >
28#define DistanceMap multimap < double, atom* >
29#define DistanceTestPair pair < DistanceMap::iterator, bool>
30
31#define Boundaries map <double, DistancePair >
32#define BoundariesPair pair<double, DistancePair >
33#define BoundariesTestPair pair< Boundaries::iterator, bool>
34
[d30402]35double VolumeOfConvexEnvelope(ofstream *out, class Tesselation *TesselStruct, class config *configuration);
[318bfd]36double * GetDiametersOfCluster(ofstream *out, Boundaries *BoundaryPtr, molecule *mol, bool IsAngstroem);
[edb650]37void PrepareClustersinWater(ofstream *out, config *configuration, molecule *mol, double ClusterVolume, double celldensity);
[2319ed]38molecule * FillBoxWithMolecule(ofstream *out, MoleculeListClass *List, molecule *filler, config &configuration, double distance[NDIM], double RandAtomDisplacement, double RandMolDisplacement, bool DoRandomRotation);
[ef0e6d]39void Find_convex_border(ofstream *out, molecule* mol, class LinkedCell *LCList, const char *filename);
40void Find_non_convex_border(ofstream *out, molecule* mol, class LinkedCell *LC, const char *tempbasename, const double RADIUS);
[08ef35]41double ConvexizeNonconvexEnvelope(ofstream *out, class Tesselation *TesselStruct);
[6ac7ee]42void Find_next_suitable_point(class BoundaryTriangleSet *BaseTriangle, class BoundaryLineSet *BaseLine, atom*& OptCandidate, Vector *OptCandidateCenter, double *ShortestAngle, const double RADIUS, LinkedCell *LC);
[357fba]43Boundaries *GetBoundaryPoints(ofstream *out, molecule *mol);
[8eb17a]44
45#endif /*BOUNDARY_HPP_*/
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