#include <BALL/STRUCTURE/reducedSurface.h>

Public Member Functions
Constructors and Destructors
	ReducedSurface ()

	ReducedSurface (const ReducedSurface &reduced_surface, bool=true)

	ReducedSurface (const std::vector< TSphere3< double > > &spheres, const double &probe_radius)

virtual	~ReducedSurface ()

Assignment
void	operator= (const ReducedSurface &reduced_surface)

void	set (const ReducedSurface &reduced_surface)

void	clear ()

void	clean ()

Accessors
Size	numberOfAtoms () const

Size	numberOfVertices () const

Size	numberOfEdges () const

Size	numberOfFaces () const

double	getProbeRadius () const

TSphere3< double >	getSphere (Position i) const throw (Exception::IndexOverflow)

RSVertex *	getVertex (Position i) const throw (Exception::IndexOverflow)

RSEdge *	getEdge (Position i) const throw (Exception::IndexOverflow)

RSFace *	getFace (Position i) const throw (Exception::IndexOverflow)

void	insert (RSVertex *rsvertex)

void	insert (RSEdge *rsedge)

void	insert (RSFace *rsface)

double	getMaximalRadius () const

TSimpleBox3< double >	getBoundingBox () const

void	deleteSimilarFaces (RSFace face1, RSFace face2)

bool	getAngle (RSFace face1, RSFace face2, RSVertex vertex1, RSVertex vertex2, TAngle< double > &angle, bool check=false) const

void	compute () throw (Exception::GeneralException, Exception::DivisionByZero, Exception::IndexOverflow)

Protected Attributes
Size	number_of_atoms_

std::vector< TSphere3< double > >	atom_

double	probe_radius_

Size	number_of_vertices_

std::vector< RSVertex * >	vertices_

Size	number_of_edges_

std::vector< RSEdge * >	edges_

Size	number_of_faces_

std::vector< RSFace * >	faces_

double	r_max_

TSimpleBox3< double >	bounding_box_

Friends
Class friends
class RSComputer class SolventExcludedSurface class TriangulatedSES class SESComputer class SESSingularityCleaner class SolventAccessibleSurface class TriangulatedSAS class SESTriangulator
class	RSComputer

class	SolventExcludedSurface

class	SESComputer

class	SESSingularityCleaner

class	SolventAccessibleSurface

class	TriangulatedSES

class	TriangulatedSAS

class	SESTriangulator

Detailed Description

Generic ReducedSurface Class.

Definition at line 195 of file reducedSurface.h.

Constructor & Destructor Documentation

BALL::ReducedSurface::ReducedSurface ( )

Default constructor. All components are initialized to (T)0 or NULL, respectivly.

BALL::ReducedSurface::ReducedSurface	(	const ReducedSurface &	reduced_surface,
		bool	= `true`
	)

Copy constructor.

Parameters

reduced_surface	the ReducedSurface object to be copied
bool	ignored - just for interface consistency

BALL::ReducedSurface::ReducedSurface	(	const std::vector< TSphere3< double > > &	spheres,
		const double &	probe_radius
	)

Detailed constructor. Create a new ReducedSurface object from a list of spheres.

virtual BALL::ReducedSurface::~ReducedSurface ( )

virtual

Destructor.

Member Function Documentation

void BALL::ReducedSurface::clean ( )

Remove all NULL-pointers

void BALL::ReducedSurface::clear ( )

Delete all vertices, edges and faces.

void BALL::ReducedSurface::compute	(		)
throw	(	Exception::GeneralException,
		Exception::DivisionByZero,
		Exception::IndexOverflow
	)

Compute the reduced surface.

void BALL::ReducedSurface::deleteSimilarFaces	(	RSFace *	face1,
		RSFace *	face2
	)

Delete a pair of similar faces.

Parameters

face1	a pointer to the first face
face2	a pointer to the second face

bool BALL::ReducedSurface::getAngle	(	RSFace *	face1,
		RSFace *	face2,
		RSVertex *	vertex1,
		RSVertex *	vertex2,
		TAngle< double > &	angle,
		bool	check = `false`
	)		const

Get the angle between two RSFaces.

Parameters

face1	a pointer to the first face
face2	a pointer to the second face
vertex1	a pointer to the first vertex to roll over
vertex2	a pointer to the second vertex to roll over
angle	the computed angle
check	you kan ask to check whether the angle can be computed

TSimpleBox3<double> BALL::ReducedSurface::getBoundingBox ( ) const

Return the bounding box of the centers of the atoms of the molecule

Returns: TSimpleBox3<double> the bounding box

RSEdge* BALL::ReducedSurface::getEdge	(	Position	i	)	const
throw	(	Exception::IndexOverflow
	)

Return the i'th rsedge.

Parameters

i	the index of the rsedge that should be given back

Returns: RSEdge, the i'th rsedge

RSFace* BALL::ReducedSurface::getFace	(	Position	i	)	const
throw	(	Exception::IndexOverflow
	)

Return the i'th rsface.

Parameters

i	the index of the rsface that should be given back

Returns: RSFace, the i'th rsface

double BALL::ReducedSurface::getMaximalRadius ( ) const

Return the maximal radius of te atoms of te molecule

Returns: double the maximal radius

double BALL::ReducedSurface::getProbeRadius ( ) const

Return the probe radius.

Returns: double the radius of the used probe sphere

TSphere3<double> BALL::ReducedSurface::getSphere	(	Position	i	)	const
throw	(	Exception::IndexOverflow
	)

Return the i'th sphere.

Parameters

i	the index of the sphere that should be given back

Returns: TSphere3<double>, the i'th sphere

RSVertex* BALL::ReducedSurface::getVertex	(	Position	i	)	const
throw	(	Exception::IndexOverflow
	)

Return the i'th rsvertex.

Parameters

i	the index of the rsvertex that should be given back

Returns: RSVertex, the i'th rsvertex

void BALL::ReducedSurface::insert ( RSVertex * rsvertex )

Insert a new RSVertex.

Parameters

rsvertex a pointer to the RSVertex to insert

void BALL::ReducedSurface::insert ( RSEdge * rsedge )

Insert a new RSEdge.

Parameters

rsedge a pointer to the RSEdge to insert

void BALL::ReducedSurface::insert ( RSFace * rsface )

Insert a new RSFace.

Parameters

rsface a pointer to the RSFace to insert

Size BALL::ReducedSurface::numberOfAtoms ( ) const

Return the number of atoms.

Returns: Size the number of atoms

Size BALL::ReducedSurface::numberOfEdges ( ) const

Return the number of rsedges.

Returns: Size the number of rsedges

Size BALL::ReducedSurface::numberOfFaces ( ) const

Return the number of rsfaces.

Returns: Size the number of rsfaces

Size BALL::ReducedSurface::numberOfVertices ( ) const

Return the number of rsvertices.

Returns: Size the number of rsvertices

void BALL::ReducedSurface::operator= ( const ReducedSurface & reduced_surface )

Assign from another ReducedSurface.

Parameters

reduced_surface the ReducedSurface object to assign from

void BALL::ReducedSurface::set ( const ReducedSurface & reduced_surface )

Assign from another ReducedSurface.

Parameters

reduced_surface the ReducedSurface object to assign from

Friends And Related Function Documentation

friend class RSComputer

friend

Definition at line 211 of file reducedSurface.h.

friend class SESComputer

friend

Definition at line 213 of file reducedSurface.h.

friend class SESSingularityCleaner

friend

Definition at line 214 of file reducedSurface.h.

friend class SESTriangulator

friend

Definition at line 218 of file reducedSurface.h.

friend class SolventAccessibleSurface

friend

Definition at line 215 of file reducedSurface.h.

friend class SolventExcludedSurface

friend

Definition at line 212 of file reducedSurface.h.

friend class TriangulatedSAS

friend

Definition at line 217 of file reducedSurface.h.

friend class TriangulatedSES

friend

Definition at line 216 of file reducedSurface.h.

Member Data Documentation

std::vector< TSphere3<double> > BALL::ReducedSurface::atom_

protected

Definition at line 422 of file reducedSurface.h.

TSimpleBox3<double> BALL::ReducedSurface::bounding_box_

protected

Definition at line 458 of file reducedSurface.h.

std::vector< RSEdge* > BALL::ReducedSurface::edges_

protected

Definition at line 442 of file reducedSurface.h.

std::vector< RSFace* > BALL::ReducedSurface::faces_

protected

Definition at line 450 of file reducedSurface.h.

Size BALL::ReducedSurface::number_of_atoms_

protected

Definition at line 417 of file reducedSurface.h.

Size BALL::ReducedSurface::number_of_edges_

protected

Definition at line 438 of file reducedSurface.h.

Size BALL::ReducedSurface::number_of_faces_

protected

Definition at line 446 of file reducedSurface.h.

Size BALL::ReducedSurface::number_of_vertices_

protected

Definition at line 430 of file reducedSurface.h.

double BALL::ReducedSurface::probe_radius_

protected

Definition at line 426 of file reducedSurface.h.

double BALL::ReducedSurface::r_max_

protected

Definition at line 454 of file reducedSurface.h.

std::vector< RSVertex* > BALL::ReducedSurface::vertices_

protected

Definition at line 434 of file reducedSurface.h.

Public Member Functions

Protected Attributes

Friends

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Friends And Related Function Documentation

Member Data Documentation