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
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_
std::deque< RSVertex * >	new_vertices_
HashSet< RSVertex * >	rm_vertices_
HashSet< RSFace * >	new_faces_
std::vector< std::list< RSVertex * > >	vertices_
void	run ()

Detailed Description

Generic RSComputer Class.

Definition at line 475 of file reducedSurface.h.

Member Enumeration Documentation

AtomStatus

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.

ProbeStatus

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

RSComputer() [1/2]

BALL::RSComputer::RSComputer

(

)

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

RSComputer() [2/2]

BALL::RSComputer::RSComputer

(

ReducedSurface *

rs

)

Detailed constructor.

~RSComputer()

virtual BALL::RSComputer::~RSComputer ( )

virtual

Destructor.

Member Function Documentation

run()

void BALL::RSComputer::run

(

)

Compute the reduced surface

Exceptions

BALL::Exception::GeneralException
BALL::Exception::DivisionByZero
BALL::Exception::IndexOverflow

Member Data Documentation

atom_status_

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

protected

Definition at line 873 of file reducedSurface.h.

neighbours_

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

protected

Definition at line 869 of file reducedSurface.h.

neighbours_of_two_

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

protected

Definition at line 877 of file reducedSurface.h.

new_faces_

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

protected

Definition at line 894 of file reducedSurface.h.

new_vertices_

std::deque<RSVertex*> BALL::RSComputer::new_vertices_

protected

Definition at line 885 of file reducedSurface.h.

probe_positions_

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

protected

Definition at line 881 of file reducedSurface.h.

rm_vertices_

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

protected

Definition at line 890 of file reducedSurface.h.

rs_

ReducedSurface* BALL::RSComputer::rs_

protected

Definition at line 865 of file reducedSurface.h.

vertices_

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

protected

Definition at line 898 of file reducedSurface.h.