| 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 |
|
|---|
| 12 | #include "config.hpp"
|
|---|
| 13 | #include "linkedcell.hpp"
|
|---|
| 14 | #include "molecules.hpp"
|
|---|
| 15 | #include "tesselation.hpp"
|
|---|
| 16 |
|
|---|
| 17 | #define DEBUG 1
|
|---|
| 18 | #define DoSingleStepOutput 0
|
|---|
| 19 | #define DoTecplotOutput 1
|
|---|
| 20 | #define DoRaster3DOutput 1
|
|---|
| 21 | #define DoVRMLOutput 1
|
|---|
| 22 | #define TecplotSuffix ".dat"
|
|---|
| 23 | #define Raster3DSuffix ".r3d"
|
|---|
| 24 | #define VRMLSUffix ".wrl"
|
|---|
| 25 |
|
|---|
| 26 | #define DistancePair pair < double, atom* >
|
|---|
| 27 | #define DistanceMap multimap < double, atom* >
|
|---|
| 28 | #define DistanceTestPair pair < DistanceMap::iterator, bool>
|
|---|
| 29 |
|
|---|
| 30 | #define Boundaries map <double, DistancePair >
|
|---|
| 31 | #define BoundariesPair pair<double, DistancePair >
|
|---|
| 32 | #define BoundariesTestPair pair< Boundaries::iterator, bool>
|
|---|
| 33 |
|
|---|
| 34 | double VolumeOfConvexEnvelope(ofstream *out, class Tesselation *TesselStruct, class config *configuration);
|
|---|
| 35 | double * GetDiametersOfCluster(ofstream *out, Boundaries *BoundaryPtr, molecule *mol, bool IsAngstroem);
|
|---|
| 36 | void PrepareClustersinWater(ofstream *out, config *configuration, molecule *mol, double ClusterVolume, double celldensity);
|
|---|
| 37 | molecule * FillBoxWithMolecule(ofstream *out, MoleculeListClass *List, molecule *filler, config &configuration, double distance[NDIM], double RandAtomDisplacement, double RandMolDisplacement, bool DoRandomRotation);
|
|---|
| 38 | void Find_convex_border(ofstream *out, molecule* mol, class Tesselation *&TesselStruct, class LinkedCell *LCList, const char *filename);
|
|---|
| 39 | void Find_non_convex_border(ofstream *out, molecule* mol, class Tesselation *T, class LinkedCell *LC, const char *tempbasename, const double RADIUS);
|
|---|
| 40 | void Find_next_suitable_point(class BoundaryTriangleSet *BaseTriangle, class BoundaryLineSet *BaseLine, atom*& OptCandidate, Vector *OptCandidateCenter, double *ShortestAngle, const double RADIUS, LinkedCell *LC);
|
|---|
| 41 | Boundaries *GetBoundaryPoints(ofstream *out, molecule *mol);
|
|---|
| 42 |
|
|---|
| 43 | #endif /*BOUNDARY_HPP_*/
|
|---|
