BALL  1.4.79
Classes | Protected Attributes | List of all members

#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

ReducedSurfacers_
 
std::vector< std::deque< Index > > neighbours_
 
std::vector< AtomStatusatom_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

◆ 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

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()

Compute the reduced surface

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 889 of file reducedSurface.h.

◆ new_vertices_

HashSet<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.

◆ 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 893 of file reducedSurface.h.