source: src/boundary.hpp@ ad37ab

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Last change on this file since ad37ab was ad37ab, checked in by Frederik Heber <heber@…>, 16 years ago

analyzer.cpp and boundary.cpp refactored.

  • ticket #39 is done with respect to these files
  • both do not contain member functions (anymore), hence ticket #4 and ticket #38 are both fulfilled.
  • Property mode set to 100755
File size: 2.6 KB
RevLine 
[8eb17a]1#ifndef BOUNDARY_HPP_
2#define BOUNDARY_HPP_
3
[f66195]4using namespace std;
5
6/*********************************************** includes ***********************************/
7
[8eb17a]8// include config.h
9#ifdef HAVE_CONFIG_H
10#include <config.h>
11#endif
12
[f66195]13#include <fstream>
14#include <iostream>
15
[8eb17a]16// STL headers
17#include <map>
18
[f66195]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 *********************************/
[357fba]35
36#define DEBUG 1
[fcd7b6]37#define DoSingleStepOutput 0
[f3278b]38#define SingleStepWidth 1
[8eb17a]39
[edb93c]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
[f66195]48/********************************************** declarations *******************************/
49
[d30402]50double VolumeOfConvexEnvelope(ofstream *out, class Tesselation *TesselStruct, class config *configuration);
[318bfd]51double * GetDiametersOfCluster(ofstream *out, Boundaries *BoundaryPtr, molecule *mol, bool IsAngstroem);
[edb650]52void PrepareClustersinWater(ofstream *out, config *configuration, molecule *mol, double ClusterVolume, double celldensity);
[2319ed]53molecule * FillBoxWithMolecule(ofstream *out, MoleculeListClass *List, molecule *filler, config &configuration, double distance[NDIM], double RandAtomDisplacement, double RandMolDisplacement, bool DoRandomRotation);
[f1cccd]54void FindConvexBorder(ofstream *out, molecule* mol, class LinkedCell *LCList, const char *filename);
[57066a]55void FindNonConvexBorder(ofstream *out, molecule* mol, class LinkedCell *LC, const double RADIUS, const char *tempbasename);
[093645]56double ConvexizeNonconvexEnvelope(ofstream *out, class Tesselation *TesselStruct, molecule *mol, char *filename);
[f1cccd]57void FindNextSuitablePoint(class BoundaryTriangleSet *BaseTriangle, class BoundaryLineSet *BaseLine, atom*& OptCandidate, Vector *OptCandidateCenter, double *ShortestAngle, const double RADIUS, LinkedCell *LC);
[357fba]58Boundaries *GetBoundaryPoints(ofstream *out, molecule *mol);
[0077b5]59void StoreTrianglesinFile(ofstream *out, molecule *mol, const char *filename, const char *extraSuffix);
[d4fa23]60bool RemoveAllBoundaryPoints(ofstream *out, class Tesselation *TesselStruct, molecule *mol, char *filename);
[ad37ab]61Vector* FindEmbeddingHole(ofstream *out, MoleculeListClass *mols, molecule *srcmol);
[0077b5]62
[8eb17a]63
64#endif /*BOUNDARY_HPP_*/
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