BALL::RSComputer Class Reference

#include <BALL/STRUCTURE/reducedSurface.h>

Classes
struct	ProbePosition

Public Types
Enums
enum	ProbeStatus { STATUS_OK = 0, STATUS_NOT_OK, STATUS_NOT_TESTED }
enum	AtomStatus { STATUS_ON_SURFACE = 0, STATUS_INSIDE, STATUS_UNKNOWN }

Public Member Functions
Constructors and Destructors
	RSComputer ()
	RSComputer (ReducedSurface *rs)
virtual	~RSComputer ()
Accessors
void	run () throw (Exception::GeneralException, Exception::DivisionByZero, Exception::IndexOverflow)

Protected Attributes
ReducedSurface *	rs_
std::vector< std::deque< Index > >	neighbours_
std::vector< AtomStatus >	atom_status_
HashMap< SortedPosition2, std::deque< Index > >	neighbours_of_two_
HashMap< SortedPosition3, ProbePosition * >	probe_positions_
HashSet< RSVertex * >	new_vertices_
HashSet< RSFace * >	new_faces_
std::vector< std::list < RSVertex * > >	vertices_

Detailed Description

Generic RSComputer Class.

Definition at line 475 of file reducedSurface.h.

Member Enumeration Documentation

enum BALL::RSComputer::AtomStatus

status of an atom 0 on surface 1 inside 2 outside

Enumerator
STATUS_ON_SURFACE
STATUS_INSIDE
STATUS_UNKNOWN

Definition at line 502 of file reducedSurface.h.

enum BALL::RSComputer::ProbeStatus

status of the probe positions of three atoms: 0 ok 1 not ok 2 not tested

Enumerator
STATUS_OK
STATUS_NOT_OK
STATUS_NOT_TESTED

Definition at line 490 of file reducedSurface.h.

Constructor & Destructor Documentation

BALL::RSComputer::RSComputer

(

)

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

BALL::RSComputer::RSComputer

(

ReducedSurface *

rs

)

Detailed constructor.

virtual BALL::RSComputer::~RSComputer ( )

virtual

Destructor.

Member Function Documentation

void BALL::RSComputer::run	(		)
throw	(	Exception::GeneralException,
		Exception::DivisionByZero,
		Exception::IndexOverflow
	)

Compute the reduced surface

Member Data Documentation

std::vector< AtomStatus > BALL::RSComputer::atom_status_

protected

Definition at line 873 of file reducedSurface.h.

std::vector< std::deque<Index> > BALL::RSComputer::neighbours_

protected

Definition at line 869 of file reducedSurface.h.

HashMap< SortedPosition2, std::deque<Index> > BALL::RSComputer::neighbours_of_two_

protected

Definition at line 877 of file reducedSurface.h.

HashSet<RSFace*> BALL::RSComputer::new_faces_

protected

Definition at line 889 of file reducedSurface.h.

HashSet<RSVertex*> BALL::RSComputer::new_vertices_

protected

Definition at line 885 of file reducedSurface.h.

HashMap< SortedPosition3, ProbePosition* > BALL::RSComputer::probe_positions_

protected

Definition at line 881 of file reducedSurface.h.

ReducedSurface* BALL::RSComputer::rs_

protected

Definition at line 865 of file reducedSurface.h.

std::vector< std::list<RSVertex*> > BALL::RSComputer::vertices_

protected

Definition at line 893 of file reducedSurface.h.