| 1 | #ifndef BOUNDARY_HPP_
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| 2 | #define BOUNDARY_HPP_
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| 3 |
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| 4 | // include config.h
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| 5 | #ifdef HAVE_CONFIG_H
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| 6 | #include <config.h>
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| 7 | #endif
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| 8 |
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| 9 | // STL headers
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| 10 | #include <map>
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| 11 |
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| 12 | #include "config.hpp"
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| 13 | #include "linkedcell.hpp"
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| 14 | #include "molecules.hpp"
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| 15 | #include "tesselation.hpp"
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| 16 |
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| 17 | #define DEBUG 1
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| 18 | #define DoSingleStepOutput 1
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| 19 | #define SingleStepWidth 1
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| 20 |
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| 21 | #define DistancePair pair < double, atom* >
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| 22 | #define DistanceMap multimap < double, atom* >
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| 23 | #define DistanceTestPair pair < DistanceMap::iterator, bool>
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| 24 |
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| 25 | #define Boundaries map <double, DistancePair >
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| 26 | #define BoundariesPair pair<double, DistancePair >
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| 27 | #define BoundariesTestPair pair< Boundaries::iterator, bool>
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| 28 |
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| 29 | double VolumeOfConvexEnvelope(ofstream *out, class Tesselation *TesselStruct, class config *configuration);
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| 30 | double * GetDiametersOfCluster(ofstream *out, Boundaries *BoundaryPtr, molecule *mol, bool IsAngstroem);
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| 31 | void PrepareClustersinWater(ofstream *out, config *configuration, molecule *mol, double ClusterVolume, double celldensity);
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| 32 | molecule * FillBoxWithMolecule(ofstream *out, MoleculeListClass *List, molecule *filler, config &configuration, double distance[NDIM], double RandAtomDisplacement, double RandMolDisplacement, bool DoRandomRotation);
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| 33 | void FindConvexBorder(ofstream *out, molecule* mol, class LinkedCell *LCList, const char *filename);
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| 34 | void FindNonConvexBorder(ofstream *out, molecule* mol, class LinkedCell *LC, const double RADIUS, const char *tempbasename);
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| 35 | double ConvexizeNonconvexEnvelope(ofstream *out, class Tesselation *TesselStruct, molecule *mol, char *filename);
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| 36 | void FindNextSuitablePoint(class BoundaryTriangleSet *BaseTriangle, class BoundaryLineSet *BaseLine, atom*& OptCandidate, Vector *OptCandidateCenter, double *ShortestAngle, const double RADIUS, LinkedCell *LC);
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| 37 | Boundaries *GetBoundaryPoints(ofstream *out, molecule *mol);
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| 38 | void StoreTrianglesinFile(ofstream *out, molecule *mol, const char *filename, const char *extraSuffix);
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| 39 | bool RemoveAllBoundaryPoints(ofstream *out, class Tesselation *TesselStruct, molecule *mol, char *filename);
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| 40 |
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| 41 |
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| 42 | #endif /*BOUNDARY_HPP_*/
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