source: src/boundary.hpp@ b0b086

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Last change on this file since b0b086 was 88b400, checked in by Frederik Heber <heber@…>, 14 years ago

converted #define's to enums, consts and typedefs [Meyers, "Effective C++", item 1].

basic changes:

  • #define bla 1.3 -> const double bla = 1.3
  • #define bla "test" -> const char * const bla = "test
  • use class specific constants! (HULLEPSILON)

const int Class::bla = 1.3; (in .cpp)
static const int bla; (in .hpp inside class private section)

  • "enum hack": #define bla 5 -> enum { bla = 5 };
    • if const int bla=5; impossible
    • e.g. necessary if constant is used in array declaration (int blabla[bla];)

details:

  • new file defs.cpp where const double reside in and are referenced by extern "C" const double
  • joiner.cpp: main() had to be changed due to concatenation of two #define possible, of two const char * not
  • class specific constants: HULLEPSILON, BONDTHRESHOLD, SPHERERADIUS
  • extended GetPathLengthonCircumCircle to additional parameter HULLEPSILON
  • Property mode set to 100755
File size: 2.9 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 <iosfwd>
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
36enum { DEBUG=1 };
37enum { DoSingleStepOutput=0 };
38enum { SingleStepWidth=10 };
39
40typedef std::pair < double, class atom* > DistancePair;
41typedef std::multimap < double, class atom* > DistanceMap;
42typedef std::pair < DistanceMap::iterator, bool> DistanceTestPair;
43
44typedef std::map <double, DistancePair > Boundaries;
45typedef std::pair<double, DistancePair > BoundariesPair;
46typedef std::pair< Boundaries::iterator, bool> BoundariesTestPair;
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, Boundaries *BoundaryPts, 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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