source: src/boundary.hpp@ ebcade

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Last change on this file since ebcade was cee0b57, checked in by Frederik Heber <heber@…>, 16 years ago

class molecule implementation split up into six separate parts.

  • dynamics: Verlet integration and constraint potential
  • fragmentation: BOSSANOVA scheme
  • geometry: all operations acting on the Vector's inside the atom's
  • graph: supplementary functions for fragmentation, treating molecule as a bonding graph
  • pointcloud: implementations of virtual functions for pointcloud class, needed for Tesselation
  • Property mode set to 100755
File size: 2.0 KB
RevLine 
[8eb17a]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
[a80fbdf]12#include "config.hpp"
[6ac7ee]13#include "linkedcell.hpp"
[cee0b57]14#include "molecule.hpp"
[357fba]15#include "tesselation.hpp"
16
17#define DEBUG 1
[57066a]18#define DoSingleStepOutput 1
[f3278b]19#define SingleStepWidth 1
[8eb17a]20
[edb93c]21#define DistancePair pair < double, atom* >
22#define DistanceMap multimap < double, atom* >
23#define DistanceTestPair pair < DistanceMap::iterator, bool>
24
25#define Boundaries map <double, DistancePair >
26#define BoundariesPair pair<double, DistancePair >
27#define BoundariesTestPair pair< Boundaries::iterator, bool>
28
[d30402]29double VolumeOfConvexEnvelope(ofstream *out, class Tesselation *TesselStruct, class config *configuration);
[318bfd]30double * GetDiametersOfCluster(ofstream *out, Boundaries *BoundaryPtr, molecule *mol, bool IsAngstroem);
[edb650]31void PrepareClustersinWater(ofstream *out, config *configuration, molecule *mol, double ClusterVolume, double celldensity);
[2319ed]32molecule * FillBoxWithMolecule(ofstream *out, MoleculeListClass *List, molecule *filler, config &configuration, double distance[NDIM], double RandAtomDisplacement, double RandMolDisplacement, bool DoRandomRotation);
[f1cccd]33void FindConvexBorder(ofstream *out, molecule* mol, class LinkedCell *LCList, const char *filename);
[57066a]34void FindNonConvexBorder(ofstream *out, molecule* mol, class LinkedCell *LC, const double RADIUS, const char *tempbasename);
[093645]35double ConvexizeNonconvexEnvelope(ofstream *out, class Tesselation *TesselStruct, molecule *mol, char *filename);
[f1cccd]36void FindNextSuitablePoint(class BoundaryTriangleSet *BaseTriangle, class BoundaryLineSet *BaseLine, atom*& OptCandidate, Vector *OptCandidateCenter, double *ShortestAngle, const double RADIUS, LinkedCell *LC);
[357fba]37Boundaries *GetBoundaryPoints(ofstream *out, molecule *mol);
[0077b5]38void StoreTrianglesinFile(ofstream *out, molecule *mol, const char *filename, const char *extraSuffix);
[d4fa23]39bool RemoveAllBoundaryPoints(ofstream *out, class Tesselation *TesselStruct, molecule *mol, char *filename);
[0077b5]40
[8eb17a]41
42#endif /*BOUNDARY_HPP_*/
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