source: molecuilder/src/boundary.hpp@ dbc152

Last change on this file since dbc152 was a9b2a0a, checked in by Frederik Heber <heber@…>, 16 years ago

Huge refactoring to make const what is const (ticket #38), continued.

  • too many changes because of too many cross-references to be able to list them up here.
  • NOTE that "make check" runs fine and did catch several error.
  • note that we had to use const_iterator several times when the map, ... was declared const.
  • at times we changed an allocated LinkedCell LCList(...) into

const LinkedCell *LCList;
LCList = new LinkedCell(...);

  • also mutable (see ticket #5) was used, e.g. for molecule::InternalPointer (PointCloud changes are allowed, because they are just accounting).

Signed-off-by: Frederik Heber <heber@…>
  • 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 <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 1
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(ofstream *out, class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename);
51molecule * FillBoxWithMolecule(ofstream *out, MoleculeListClass *List, molecule *filler, config &configuration, double distance[NDIM], double RandAtomDisplacement, double RandMolDisplacement, bool DoRandomRotation);
52void FindConvexBorder(ofstream *out, const molecule* const mol, Tesselation *&TesselStruct, const LinkedCell *LCList, const char *filename);
53Vector* FindEmbeddingHole(ofstream *out, MoleculeListClass *mols, molecule *srcmol);
54void FindNextSuitablePoint(class BoundaryTriangleSet *BaseTriangle, class BoundaryLineSet *BaseLine, atom*& OptCandidate, Vector *OptCandidateCenter, double *ShortestAngle, const double RADIUS, LinkedCell *LC);
55void FindNonConvexBorder(ofstream *out, const molecule* const mol, Tesselation *&TesselStruct, const LinkedCell *&LC, const double RADIUS, const char *tempbasename);
56Boundaries *GetBoundaryPoints(ofstream *out, const molecule *mol, Tesselation *&TesselStruct);
57double * GetDiametersOfCluster(ofstream *out, const Boundaries *BoundaryPtr, const molecule *mol, Tesselation *&TesselStruct, const bool IsAngstroem);
58void PrepareClustersinWater(ofstream *out, config *configuration, molecule *mol, double ClusterVolume, double celldensity);
59bool RemoveAllBoundaryPoints(ofstream *out, class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename);
60void StoreTrianglesinFile(ofstream *out, const molecule * const mol, const Tesselation *&TesselStruct, const char *filename, const char *extraSuffix);
61double VolumeOfConvexEnvelope(ofstream *out, class Tesselation *TesselStruct, class config *configuration);
62
63
64#endif /*BOUNDARY_HPP_*/
Note: See TracBrowser for help on using the repository browser.