| 1 | #ifndef BOUNDARY_HPP_
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| 2 | #define BOUNDARY_HPP_
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| 3 |
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| 4 | /*********************************************** includes ***********************************/
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| 5 |
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| 6 | // include config.h
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| 7 | #ifdef HAVE_CONFIG_H
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| 8 | #include <config.h>
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| 9 | #endif
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| 10 |
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| 11 | #include <fstream>
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| 12 | #include <iosfwd>
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| 13 |
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| 14 | // STL headers
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| 15 | #include <map>
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| 16 |
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| 17 | #include "LinearAlgebra/defs.hpp"
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| 18 | #include "BoundaryMaps.hpp"
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| 19 |
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| 20 | /****************************************** forward declarations *****************************/
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| 21 |
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| 22 | class BoundaryPointSet;
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| 23 | class BoundaryLineSet;
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| 24 | class BoundaryTriangleSet;
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| 25 | class config;
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| 26 | class LinkedCell_deprecated;
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| 27 | class molecule;
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| 28 | class MoleculeListClass;
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| 29 | class Tesselation;
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| 30 | class TesselPoint;
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| 31 | class Vector;
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| 32 |
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| 33 | /********************************************** definitions *********************************/
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| 34 |
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| 35 | enum { DEBUG=1 };
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| 36 | enum { DoSingleStepOutput=0 };
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| 37 | enum { SingleStepWidth=10 };
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| 38 |
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| 39 | /********************************************** declarations *******************************/
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| 40 |
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| 41 | double ConvexizeNonconvexEnvelope(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename);
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| 42 | void 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);
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| 43 | void FillVoidWithMolecule(molecule *&filler, config &configuration, const double distance[NDIM], const double boundary, const double RandomAtomDisplacement, const double RandomMolDisplacement, const double MinDistance, const bool DoRandomRotation);
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| 44 | void FindConvexBorder(const molecule* const mol, Boundaries *BoundaryPts, Tesselation *&TesselStruct, const LinkedCell_deprecated *LCList, const char *filename);
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| 45 | Vector* FindEmbeddingHole(MoleculeListClass *mols, molecule *srcmol);
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| 46 | bool FindNonConvexBorder(molecule* const mol, Tesselation *&TesselStruct, const LinkedCell_deprecated *&LC, const double RADIUS, const char *tempbasename);
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| 47 | Boundaries *GetBoundaryPoints(const molecule *mol, Tesselation *&TesselStruct);
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| 48 | double * GetDiametersOfCluster(const Boundaries *BoundaryPtr, const molecule *mol, Tesselation *&TesselStruct, const bool IsAngstroem);
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| 49 | void PrepareClustersinWater(config *configuration, molecule *mol, double ClusterVolume, double celldensity);
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| 50 | bool RemoveAllBoundaryPoints(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename);
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| 51 | void StoreTrianglesinFile(const molecule * const mol, const Tesselation * const TesselStruct, const char *filename, const char *extraSuffix);
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| 52 |
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| 53 |
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| 54 | #endif /*BOUNDARY_HPP_*/
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