BALL::SurfaceProcessor Class Reference

#include <BALL/STRUCTURE/surfaceProcessor.h>

Inheritance diagram for BALL::SurfaceProcessor:

Public Types
Enums
enum	SurfaceType { SOLVENT_EXCLUDED_SURFACE, SOLVENT_ACCESSIBLE_SURFACE }

Public Member Functions
Constructors and destructor.
	SurfaceProcessor ()
	Default constructor. More...
Processor-related methods.
virtual bool	start ()
virtual bool	finish ()
virtual Processor::Result	operator() (Atom &atom)
Accessors.
const Surface &	getSurface () const
Surface &	getSurface ()
void	setProbeRadius (double radius) throw (Exception::OutOfRange)
double	getProbeRadius () const
void	setDensity (double density)
double	getDensity () const
std::vector< TSphere3< double > > &	getSpheres ()
void	setType (SurfaceType type)
SurfaceType	getType () const
	Get the surface type to be computed. More...
Public Member Functions inherited from BALL::UnaryProcessor< Atom >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()

Protected Attributes
double	radius_offset_
double	vdw_factor_
SurfaceType	surface_type_
Surface	surface_
std::vector< TSphere3< double > >	spheres_
double	density_
double	probe_radius_

Detailed Description

SurfaceProcessor.

Definition at line 48 of file surfaceProcessor.h.

Member Enumeration Documentation

enum BALL::SurfaceProcessor::SurfaceType

Enumerator
SOLVENT_EXCLUDED_SURFACE
SOLVENT_ACCESSIBLE_SURFACE

Definition at line 57 of file surfaceProcessor.h.

Constructor & Destructor Documentation

BALL::SurfaceProcessor::SurfaceProcessor

(

)

Default constructor.

Member Function Documentation

virtual bool BALL::SurfaceProcessor::finish ( )

virtual

finish method

Reimplemented from BALL::UnaryProcessor< Atom >.

double BALL::SurfaceProcessor::getDensity ( ) const

inline

Definition at line 116 of file surfaceProcessor.h.

double BALL::SurfaceProcessor::getProbeRadius ( ) const

inline

Definition at line 110 of file surfaceProcessor.h.

std::vector<TSphere3<double> >& BALL::SurfaceProcessor::getSpheres ( )

inline

Definition at line 119 of file surfaceProcessor.h.

const Surface& BALL::SurfaceProcessor::getSurface ( ) const

inline

Definition at line 91 of file surfaceProcessor.h.

Surface& BALL::SurfaceProcessor::getSurface ( )

inline

Definition at line 94 of file surfaceProcessor.h.

SurfaceType BALL::SurfaceProcessor::getType ( ) const

inline

Get the surface type to be computed.

Definition at line 127 of file surfaceProcessor.h.

virtual Processor::Result BALL::SurfaceProcessor::operator() ( Atom &  )

virtual

operator ()

Reimplemented from BALL::UnaryProcessor< Atom >.

void BALL::SurfaceProcessor::setDensity ( double  density )

inline

Definition at line 113 of file surfaceProcessor.h.

void BALL::SurfaceProcessor::setProbeRadius ( double  radius ) throw (Exception::OutOfRange)

inline

Sets the radius of the used probe sphere

Exceptions

Exception::OutOfRange

Specifying a radius <= 0 is illegal

Definition at line 101 of file surfaceProcessor.h.

void BALL::SurfaceProcessor::setType ( SurfaceType  type )

inline

Set the surface type to be computed. Default is SOLVENT_EXCLUDED_SURFACE.

Definition at line 124 of file surfaceProcessor.h.

virtual bool BALL::SurfaceProcessor::start ( )

virtual

start method

Reimplemented from BALL::UnaryProcessor< Atom >.

Member Data Documentation

double BALL::SurfaceProcessor::density_

protected

Definition at line 148 of file surfaceProcessor.h.

double BALL::SurfaceProcessor::probe_radius_

protected

Definition at line 151 of file surfaceProcessor.h.

double BALL::SurfaceProcessor::radius_offset_

protected

Definition at line 133 of file surfaceProcessor.h.

std::vector<TSphere3<double> > BALL::SurfaceProcessor::spheres_

protected

Definition at line 145 of file surfaceProcessor.h.

Surface BALL::SurfaceProcessor::surface_

protected

Definition at line 142 of file surfaceProcessor.h.

SurfaceType BALL::SurfaceProcessor::surface_type_

protected

Definition at line 139 of file surfaceProcessor.h.

double BALL::SurfaceProcessor::vdw_factor_

protected

Definition at line 136 of file surfaceProcessor.h.