BALL::ReducedSurface Class Reference
[Molecular Surface Computation]

#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_
Private Member Functions
bool	canBeCopied (const ReducedSurface &reduced_surface)
void	copy (const ReducedSurface &reduced_surface)
void	correctEdges (RSFace face1, RSFace face2, RSEdge edge1, RSEdge edge2)
void	joinVertices (RSFace face1, RSFace face2, RSVertex vertex1, RSVertex vertex2)
void	findSimilarVertices (RSFace face1, RSFace face2, std::vector< RSVertex * > &rsvertex1, std::vector< RSVertex * > &rsvertex2)
void	findSimilarEdges (RSFace face1, RSFace face2, std::vector< RSEdge * > &rsedge1, std::vector< RSEdge * > &rsedge2)
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 154 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

bool BALL::ReducedSurface::canBeCopied ( const ReducedSurface & reduced_surface ) [private]

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::copy ( const ReducedSurface & reduced_surface ) [private]

void BALL::ReducedSurface::correctEdges	(	RSFace *	face1,
		RSFace *	face2,
		RSEdge *	edge1,
		RSEdge *	edge2
	)			`[private]`

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

void BALL::ReducedSurface::findSimilarEdges	(	RSFace *	face1,
		RSFace *	face2,
		std::vector< RSEdge * > &	rsedge1,
		std::vector< RSEdge * > &	rsedge2
	)			`[private]`

void BALL::ReducedSurface::findSimilarVertices	(	RSFace *	face1,
		RSFace *	face2,
		std::vector< RSVertex * > &	rsvertex1,
		std::vector< RSVertex * > &	rsvertex2
	)			`[private]`

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 ( RSFace * rsface )

Insert a new RSFace.

Parameters:

rsface

a pointer to the RSFace 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 ( RSVertex * rsvertex )

Insert a new RSVertex.

Parameters:

rsvertex

a pointer to the RSVertex to insert

void BALL::ReducedSurface::joinVertices	(	RSFace *	face1,
		RSFace *	face2,
		RSVertex *	vertex1,
		RSVertex *	vertex2
	)			`[private]`

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 170 of file reducedSurface.h.

friend class SESComputer [friend]

Definition at line 172 of file reducedSurface.h.

friend class SESSingularityCleaner [friend]

Definition at line 173 of file reducedSurface.h.

friend class SESTriangulator [friend]

Definition at line 177 of file reducedSurface.h.

friend class SolventAccessibleSurface [friend]

Definition at line 174 of file reducedSurface.h.

friend class SolventExcludedSurface [friend]

Definition at line 171 of file reducedSurface.h.

friend class TriangulatedSAS [friend]

Definition at line 176 of file reducedSurface.h.

friend class TriangulatedSES [friend]

Definition at line 175 of file reducedSurface.h.

Member Data Documentation

std::vector< TSphere3<double> > BALL::ReducedSurface::atom_ [protected]

Definition at line 381 of file reducedSurface.h.

TSimpleBox3<double> BALL::ReducedSurface::bounding_box_ [protected]

Definition at line 417 of file reducedSurface.h.

std::vector< RSEdge* > BALL::ReducedSurface::edges_ [protected]

Definition at line 401 of file reducedSurface.h.

std::vector< RSFace* > BALL::ReducedSurface::faces_ [protected]

Definition at line 409 of file reducedSurface.h.

Size BALL::ReducedSurface::number_of_atoms_ [protected]

Definition at line 376 of file reducedSurface.h.

Size BALL::ReducedSurface::number_of_edges_ [protected]

Definition at line 397 of file reducedSurface.h.

Size BALL::ReducedSurface::number_of_faces_ [protected]

Definition at line 405 of file reducedSurface.h.

Size BALL::ReducedSurface::number_of_vertices_ [protected]

Definition at line 389 of file reducedSurface.h.

double BALL::ReducedSurface::probe_radius_ [protected]

Definition at line 385 of file reducedSurface.h.

double BALL::ReducedSurface::r_max_ [protected]

Definition at line 413 of file reducedSurface.h.

std::vector< RSVertex* > BALL::ReducedSurface::vertices_ [protected]

Definition at line 393 of file reducedSurface.h.

BALL::ReducedSurface Class Reference [Molecular Surface Computation]

Public Member Functions

Protected Attributes

Private Member Functions

Friends

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Friends And Related Function Documentation

Member Data Documentation

BALL::ReducedSurface Class Reference
[Molecular Surface Computation]