BALL::SESSingularityCleaner Class Reference
[Molecular Surface Computation]

#include <BALL/STRUCTURE/solventExcludedSurface.h>

Classes
struct	ProbeIntersection
Public Types
typedef std::pair< std::pair < TAngle< double >, Index > , TVector3< double > >	Intersection
Public Member Functions
Constructors and Destructors

	SESSingularityCleaner ()
	SESSingularityCleaner (SolventExcludedSurface ses, HashGrid3< Index > vertex_grid_)
virtual	~SESSingularityCleaner ()
Accessors

bool	run () throw (Exception::GeneralException)
Protected Attributes
SolventExcludedSurface *	ses_
HashGrid3< Index > *	vertex_grid_
HashMap< Position, HashMap < Position, HashMap< Position, ProbeIntersection * > > >	probe_intersections_
Private Member Functions
Treatment of singularities (private)

Index	vertexExists (TVector3< double > point)
void	treatSingularities ()
void	getSingularFaces (std::list< SESFace * > &faces)
bool	treatFirstCategory ()
void	treatSecondCategory ()
void	getFirstCategoryFaces (std::list< SESFace * > &first_category_faces)
void	noCut (SESFace face1, SESFace face2)
void	twoCuts (SESFace face1, SESFace face2)
void	treatSingularEdge (SESEdge edge, HashGrid3< Position > &grid,::std::list< SESEdge > &deletable_edges)
void	getIntersectionsOfSingularEdge (SESEdge *edge, const TAngle< double > &phi, HashGrid3< Position > &grid, std::list< Intersection > &intersections)
bool	getIntersectionPointsAndAngles (const TCircle3< double > &circle, const TVector3< double > &point, Position index1, Position index2, Position probe_index, TAngle< double > &phi1, TVector3< double > &point1, TAngle< double > &phi2, TVector3< double > &point2)
bool	isIntersection (const TAngle< double > &min_phi, const TAngle< double > &max_phi, const TAngle< double > &phi, const TVector3< double > &middle, const TSphere3< double > &probe)
void	buildEndEdges (SESEdge edge, const std::list< Intersection > &min, const std::list< Intersection > &max, SESVertex &vertex1, SESVertex *&vertex2, Index &actual_min, Index &actual_max)
void	buildEdge (SESEdge edge, Index face1, Index &face2, Index end, SESVertex &vertex, const HashSet< Index > &indices, bool minimum)
void	getExtrema (const std::list< Intersection > &intersections, std::list< Intersection > &min, std::list< Intersection > &max)
void	buildEndEdge (SESEdge edge, const std::list< Intersection > &extrema, SESVertex &vertex, Index &actual_extremum, bool min)
bool	probeIntersection (Index face1, Index face2, Index face3, TVector3< double > &point1, TVector3< double > &point2)
void	sort (SESFace face1, SESFace face2, std::vector< SESEdge * > &sesedge1, std::vector< SESEdge * > &sesedge2, std::vector< SESVertex * > &sesvertex1, std::vector< SESVertex * > &sesvertex2)
void	sort (Index u1, Index u2, Index u3, Index &s1, Index &s2, Index &s3)
Friends
class	SESComputer

Detailed Description

Generic SESComputer Class.

Definition at line 456 of file solventExcludedSurface.h.

Member Typedef Documentation

typedef std::pair< std::pair<TAngle<double>,Index>,TVector3<double> > BALL::SESSingularityCleaner::Intersection

Definition at line 462 of file solventExcludedSurface.h.

Constructor & Destructor Documentation

BALL::SESSingularityCleaner::SESSingularityCleaner ( )

Default constructor. This method creates a new SESComputer object.

BALL::SESSingularityCleaner::SESSingularityCleaner	(	SolventExcludedSurface *	ses,
		HashGrid3< Index > *	vertex_grid_
	)

Detailed constructor

virtual BALL::SESSingularityCleaner::~SESSingularityCleaner ( ) [virtual]

Destructor. As there are no dynamic data structures, nothing happens.

Member Function Documentation

void BALL::SESSingularityCleaner::buildEdge	(	SESEdge *	edge,
		Index	face1,
		Index &	face2,
		Index	end,
		SESVertex *&	vertex,
		const HashSet< Index > &	indices,
		bool	minimum
	)			`[private]`

void BALL::SESSingularityCleaner::buildEndEdge	(	SESEdge *	edge,
		const std::list< Intersection > &	extrema,
		SESVertex *&	vertex,
		Index &	actual_extremum,
		bool	min
	)			`[private]`

void BALL::SESSingularityCleaner::buildEndEdges	(	SESEdge *	edge,
		const std::list< Intersection > &	min,
		const std::list< Intersection > &	max,
		SESVertex *&	vertex1,
		SESVertex *&	vertex2,
		Index &	actual_min,
		Index &	actual_max
	)			`[private]`

void BALL::SESSingularityCleaner::getExtrema	(	const std::list< Intersection > &	intersections,
		std::list< Intersection > &	min,
		std::list< Intersection > &	max
	)			`[private]`

void BALL::SESSingularityCleaner::getFirstCategoryFaces ( std::list< SESFace * > & first_category_faces ) [private]

bool BALL::SESSingularityCleaner::getIntersectionPointsAndAngles	(	const TCircle3< double > &	circle,
		const TVector3< double > &	point,
		Position	index1,
		Position	index2,
		Position	probe_index,
		TAngle< double > &	phi1,
		TVector3< double > &	point1,
		TAngle< double > &	phi2,
		TVector3< double > &	point2
	)			`[private]`

void BALL::SESSingularityCleaner::getIntersectionsOfSingularEdge	(	SESEdge *	edge,
		const TAngle< double > &	phi,
		HashGrid3< Position > &	grid,
		std::list< Intersection > &	intersections
	)			`[private]`

void BALL::SESSingularityCleaner::getSingularFaces ( std::list< SESFace * > & faces ) [private]

bool BALL::SESSingularityCleaner::isIntersection	(	const TAngle< double > &	min_phi,
		const TAngle< double > &	max_phi,
		const TAngle< double > &	phi,
		const TVector3< double > &	middle,
		const TSphere3< double > &	probe
	)			`[private]`

void BALL::SESSingularityCleaner::noCut	(	SESFace *	face1,
		SESFace *	face2
	)			`[private]`

bool BALL::SESSingularityCleaner::probeIntersection	(	Index	face1,
		Index	face2,
		Index	face3,
		TVector3< double > &	point1,
		TVector3< double > &	point2
	)			`[private]`

bool BALL::SESSingularityCleaner::run ( ) throw (Exception::GeneralException)

Solves the singularities

void BALL::SESSingularityCleaner::sort	(	Index	u1,
		Index	u2,
		Index	u3,
		Index &	s1,
		Index &	s2,
		Index &	s3
	)			`[private]`

void BALL::SESSingularityCleaner::sort	(	SESFace *	face1,
		SESFace *	face2,
		std::vector< SESEdge * > &	sesedge1,
		std::vector< SESEdge * > &	sesedge2,
		std::vector< SESVertex * > &	sesvertex1,
		std::vector< SESVertex * > &	sesvertex2
	)			`[private]`

bool BALL::SESSingularityCleaner::treatFirstCategory ( ) [private]

void BALL::SESSingularityCleaner::treatSecondCategory ( ) [private]

void BALL::SESSingularityCleaner::treatSingularEdge	(	SESEdge *	edge,
		HashGrid3< Position > &	grid,
		::std::list< SESEdge * > &	deletable_edges
	)			`[private]`

void BALL::SESSingularityCleaner::treatSingularities ( ) [private]

void BALL::SESSingularityCleaner::twoCuts	(	SESFace *	face1,
		SESFace *	face2
	)			`[private]`

Index BALL::SESSingularityCleaner::vertexExists ( TVector3< double > point ) [private]

Friends And Related Function Documentation

friend class SESComputer [friend]

Definition at line 469 of file solventExcludedSurface.h.

Member Data Documentation

HashMap< Position, HashMap< Position, HashMap< Position, ProbeIntersection* > > > BALL::SESSingularityCleaner::probe_intersections_ [protected]

Definition at line 639 of file solventExcludedSurface.h.

SolventExcludedSurface* BALL::SESSingularityCleaner::ses_ [protected]

Definition at line 626 of file solventExcludedSurface.h.

HashGrid3<Index>* BALL::SESSingularityCleaner::vertex_grid_ [protected]

Definition at line 630 of file solventExcludedSurface.h.

BALL::SESSingularityCleaner Class Reference [Molecular Surface Computation]

Classes

Public Types

Public Member Functions

Protected Attributes

Private Member Functions