source: src/boundary.hpp@ fa56f0

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Last change on this file since fa56f0 was 775d133, checked in by Frederik Heber <heber@…>, 15 years ago

Filling has a MaxDistance, somes changes to the Correlation Analysis.

Correlation:

  • OutputCorrelation() have setprecision(8), as irregularities appeared in the output files with regard to the number of digits.
  • ParseCommandLineOptions() for case 'C' now needs BinStart and BinEnd. However, may be set to 0,0 (search for yourself), or (0,-1) (start at 0, but search end for yourself).
  • BUGFIX: argument index of element parameter was wrong from the change [E/P/S].

Filling:
  • Property mode set to 100755
File size: 2.8 KB
Line 
1#ifndef BOUNDARY_HPP_
2#define BOUNDARY_HPP_
3
4using namespace std;
5
6/*********************************************** includes ***********************************/
7
8// include config.h
9#ifdef HAVE_CONFIG_H
10#include <config.h>
11#endif
12
13#include <fstream>
14#include <iostream>
15
16// STL headers
17#include <map>
18
19#include "defs.hpp"
20
21/****************************************** forward declarations *****************************/
22
23class atom;
24class BoundaryPointSet;
25class BoundaryLineSet;
26class BoundaryTriangleSet;
27class config;
28class LinkedCell;
29class molecule;
30class MoleculeListClass;
31class Tesselation;
32class Vector;
33
34/********************************************** definitions *********************************/
35
36#define DEBUG 1
37#define DoSingleStepOutput 0
38#define SingleStepWidth 10
39
40#define DistancePair pair < double, atom* >
41#define DistanceMap multimap < double, atom* >
42#define DistanceTestPair pair < DistanceMap::iterator, bool>
43
44#define Boundaries map <double, DistancePair >
45#define BoundariesPair pair<double, DistancePair >
46#define BoundariesTestPair pair< Boundaries::iterator, bool>
47
48/********************************************** declarations *******************************/
49
50double ConvexizeNonconvexEnvelope(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename);
51molecule * FillBoxWithMolecule(MoleculeListClass *List, molecule *filler, config &configuration, const double MaxDistance, const double distance[NDIM], const double boundary, const double RandomAtomDisplacement, const double RandomMolDisplacement, const bool DoRandomRotation);
52void FindConvexBorder(const molecule* const mol, Tesselation *&TesselStruct, const LinkedCell *LCList, const char *filename);
53Vector* FindEmbeddingHole(MoleculeListClass *mols, molecule *srcmol);
54void FindNextSuitablePoint(class BoundaryTriangleSet *BaseTriangle, class BoundaryLineSet *BaseLine, atom*& OptCandidate, Vector *OptCandidateCenter, double *ShortestAngle, const double RADIUS, LinkedCell *LC);
55bool FindNonConvexBorder(const molecule* const mol, Tesselation *&TesselStruct, const LinkedCell *&LC, const double RADIUS, const char *tempbasename);
56Boundaries *GetBoundaryPoints(const molecule *mol, Tesselation *&TesselStruct);
57double * GetDiametersOfCluster(const Boundaries *BoundaryPtr, const molecule *mol, Tesselation *&TesselStruct, const bool IsAngstroem);
58void PrepareClustersinWater(config *configuration, molecule *mol, double ClusterVolume, double celldensity);
59bool RemoveAllBoundaryPoints(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename);
60void StoreTrianglesinFile(const molecule * const mol, const Tesselation * const TesselStruct, const char *filename, const char *extraSuffix);
61double VolumeOfConvexEnvelope(class Tesselation *TesselStruct, class config *configuration);
62
63
64#endif /*BOUNDARY_HPP_*/
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