source: src/boundary.hpp@ 8bb475f

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Last change on this file since 8bb475f was f3278b, checked in by Frederik Heber <heber@…>, 16 years ago

Test case of filling a simulation domain with water included.
  • Property mode set to 100755
File size: 1.8 KB
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[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);
[6ac7ee]41void Find_next_suitable_point(class BoundaryTriangleSet *BaseTriangle, class BoundaryLineSet *BaseLine, atom*& OptCandidate, Vector *OptCandidateCenter, double *ShortestAngle, const double RADIUS, LinkedCell *LC);
[357fba]42Boundaries *GetBoundaryPoints(ofstream *out, molecule *mol);
[8eb17a]43
44#endif /*BOUNDARY_HPP_*/
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