BALL::ReducedSurface Class Reference
[Molecular Surface Computation]

Generic ReducedSurface Class. More...

#include <reducedSurface.h>

List of all members.

Public Member Functions
Constructors and Destructors
	ReducedSurface ()
	Default constructor.
	ReducedSurface (const ReducedSurface &reduced_surface, bool=true)
	Copy constructor.
	ReducedSurface (const std::vector< TSphere3< double > > &spheres, const double &probe_radius)
	Detailed constructor.
virtual	~ReducedSurface ()
	Destructor.
Assignment
void	operator= (const ReducedSurface &reduced_surface)
	Assign from another ReducedSurface.
void	set (const ReducedSurface &reduced_surface)
	Assign from another ReducedSurface.
void	clear ()
	Delete all vertices, edges and faces.
void	clean ()
	Remove all NULL-pointers.
Accessors
Size	numberOfAtoms () const
	Return the number of atoms.
Size	numberOfVertices () const
	Return the number of rsvertices.
Size	numberOfEdges () const
	Return the number of rsedges.
Size	numberOfFaces () const
	Return the number of rsfaces.
double	getProbeRadius () const
	Return the probe radius.
TSphere3< double >	getSphere (Position i) const throw (Exception::IndexOverflow)
	Return the i'th sphere.
RSVertex *	getVertex (Position i) const throw (Exception::IndexOverflow)
	Return the i'th rsvertex.
RSEdge *	getEdge (Position i) const throw (Exception::IndexOverflow)
	Return the i'th rsedge.
RSFace *	getFace (Position i) const throw (Exception::IndexOverflow)
	Return the i'th rsface.
void	insert (RSVertex *rsvertex)
	Insert a new RSVertex.
void	insert (RSEdge *rsedge)
	Insert a new RSEdge.
void	insert (RSFace *rsface)
	Insert a new RSFace.
double	getMaximalRadius () const
	Return the maximal radius of te atoms of te molecule.
TSimpleBox3< double >	getBoundingBox () const
	Return the bounding box of the centers of te atoms of te molecule.
void	deleteSimilarFaces (RSFace *face1, RSFace *face2)
	Delete a pair of similar faces.
bool	getAngle (RSFace *face1, RSFace *face2, RSVertex *vertex1, RSVertex *vertex2, TAngle< double > &angle, bool check=false) const
	Get the angle between two RSFaces.
void	compute () throw (Exception::GeneralException, Exception::DivisionByZero, Exception::IndexOverflow)
	Compute the reduced surface.
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.

---

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.

---

Member Function Documentation

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 te atoms of te 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

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