BALL  1.4.1
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Protected Attributes | Private Member Functions | List of all members
BALL::ReducedSurface Class Reference

#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< doublegetSphere (Position i) const throw (Exception::IndexOverflow)
RSVertexgetVertex (Position i) const throw (Exception::IndexOverflow)
RSEdgegetEdge (Position i) const throw (Exception::IndexOverflow)
RSFacegetFace (Position i) const throw (Exception::IndexOverflow)
void insert (RSVertex *rsvertex)
void insert (RSEdge *rsedge)
void insert (RSFace *rsface)
double getMaximalRadius () const
TSimpleBox3< doublegetBoundingBox () 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< doublebounding_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 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_surfacethe ReducedSurface object to be copied
boolignored - 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
face1a pointer to the first face
face2a 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
face1a pointer to the first face
face2a pointer to the second face
vertex1a pointer to the first vertex to roll over
vertex2a pointer to the second vertex to roll over
anglethe computed angle
checkyou 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
ithe 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
ithe 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
ithe 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
ithe 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
rsvertexa pointer to the RSVertex to insert
void BALL::ReducedSurface::insert ( RSEdge rsedge)

Insert a new RSEdge.

Parameters
rsedgea pointer to the RSEdge to insert
void BALL::ReducedSurface::insert ( RSFace rsface)

Insert a new RSFace.

Parameters
rsfacea pointer to the RSFace 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_surfacethe ReducedSurface object to assign from
void BALL::ReducedSurface::set ( const ReducedSurface reduced_surface)

Assign from another ReducedSurface.

Parameters
reduced_surfacethe 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.