source: molecuilder/src/boundary.hpp@ e78824

Last change on this file since e78824 was e78824, checked in by Frederik Heber <heber@…>, 16 years ago

class config definitions moved to their own header file.

NOTE: Tesselation of heptan was working correctly! (The config file just grew bigger and bigger that's why more and more triangles were added)
  • 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 "config.hpp"
15#include "linkedcell.hpp"
16#include "molecules.hpp"
17#include "tesselation.hpp"
18#include "tesselationhelpers.hpp"
19
20#define DEBUG 1
21#define DoSingleStepOutput 0
22#define DoTecplotOutput 1
23#define DoRaster3DOutput 1
24#define DoVRMLOutput 1
25#define TecplotSuffix ".dat"
26#define Raster3DSuffix ".r3d"
27#define VRMLSUffix ".wrl"
28
29double VolumeOfConvexEnvelope(ofstream *out, class Tesselation *TesselStruct, class config *configuration);
30double * GetDiametersOfCluster(ofstream *out, Boundaries *BoundaryPtr, molecule *mol, bool IsAngstroem);
31void PrepareClustersinWater(ofstream *out, config *configuration, molecule *mol, double ClusterVolume, double celldensity);
32molecule * FillBoxWithMolecule(ofstream *out, MoleculeListClass *List, molecule *filler, config &configuration, double distance[NDIM], double RandAtomDisplacement, double RandMolDisplacement, bool DoRandomRotation);
33void Find_convex_border(ofstream *out, molecule* mol, class Tesselation *&TesselStruct, class LinkedCell *LCList, const char *filename);
34void Find_non_convex_border(ofstream *out, molecule* mol, class Tesselation *T, class LinkedCell *LC, const char *tempbasename, const double RADIUS);
35void Find_next_suitable_point(class BoundaryTriangleSet *BaseTriangle, class BoundaryLineSet *BaseLine, atom*& OptCandidate, Vector *OptCandidateCenter, double *ShortestAngle, const double RADIUS, LinkedCell *LC);
36Boundaries *GetBoundaryPoints(ofstream *out, molecule *mol);
37
38#endif /*BOUNDARY_HPP_*/
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