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 Types inherited from BALL::UnaryFunctor< ArgumentType, ResultType >
typedef ResultType	result_type
typedef ArgumentType	argument_type
typedef ArgumentType &	argument_reference
typedef const ArgumentType &	const_argument_reference
typedef ArgumentType *	argument_pointer
typedef const ArgumentType *	const_argument_pointer

Public Member Functions
Constructors and destructor.
	SurfaceProcessor ()
	Default constructor.
Processor-related methods.
virtual bool	start ()
virtual bool	finish ()
virtual Processor::Result	operator() (Atom &atom)
Public Member Functions inherited from BALL::UnaryProcessor< Atom >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()

Accessors.
double	radius_offset_
double	vdw_factor_
SurfaceType	surface_type_
Surface	surface_
std::vector< TSphere3< double > >	spheres_
double	density_
double	probe_radius_
const Surface &	getSurface () const
Surface &	getSurface ()
void	setProbeRadius (double radius)
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.

Detailed Description

SurfaceProcessor.

Definition at line 48 of file surfaceProcessor.h.

Member Enumeration Documentation

SurfaceType

enum BALL::SurfaceProcessor::SurfaceType

Enumerator
SOLVENT_EXCLUDED_SURFACE
SOLVENT_ACCESSIBLE_SURFACE

Definition at line 57 of file surfaceProcessor.h.

Constructor & Destructor Documentation

SurfaceProcessor()

BALL::SurfaceProcessor::SurfaceProcessor

(

)

Default constructor.

Member Function Documentation

finish()

virtual bool BALL::SurfaceProcessor::finish ( )

virtual

finish method

Reimplemented from BALL::UnaryProcessor< Atom >.

getDensity()

double BALL::SurfaceProcessor::getDensity ( ) const

inline

Definition at line 117 of file surfaceProcessor.h.

getProbeRadius()

double BALL::SurfaceProcessor::getProbeRadius ( ) const

inline

Definition at line 111 of file surfaceProcessor.h.

getSpheres()

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

inline

Definition at line 120 of file surfaceProcessor.h.

getSurface() [1/2]

Surface & BALL::SurfaceProcessor::getSurface ( )

inline

Definition at line 94 of file surfaceProcessor.h.

getSurface() [2/2]

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

inline

Definition at line 91 of file surfaceProcessor.h.

getType()

SurfaceType BALL::SurfaceProcessor::getType ( ) const

inline

Get the surface type to be computed.

Definition at line 128 of file surfaceProcessor.h.

operator()()

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

virtual

operator ()

Reimplemented from BALL::UnaryProcessor< Atom >.

setDensity()

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

inline

Definition at line 114 of file surfaceProcessor.h.

setProbeRadius()

void BALL::SurfaceProcessor::setProbeRadius ( double radius )

inline

Sets the radius of the used probe sphere

Exceptions

BALL::Exception::OutOfRange

Specifying a radius <= 0 is illegal

Definition at line 101 of file surfaceProcessor.h.

setType()

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

inline

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

Definition at line 125 of file surfaceProcessor.h.

start()

virtual bool BALL::SurfaceProcessor::start ( )

virtual

start method

Reimplemented from BALL::UnaryProcessor< Atom >.

Member Data Documentation

density_

double BALL::SurfaceProcessor::density_

protected

Definition at line 149 of file surfaceProcessor.h.

probe_radius_

double BALL::SurfaceProcessor::probe_radius_

protected

Definition at line 152 of file surfaceProcessor.h.

radius_offset_

double BALL::SurfaceProcessor::radius_offset_

protected

Definition at line 134 of file surfaceProcessor.h.

spheres_

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

protected

Definition at line 146 of file surfaceProcessor.h.

surface_

Surface BALL::SurfaceProcessor::surface_

protected

Definition at line 143 of file surfaceProcessor.h.

surface_type_

SurfaceType BALL::SurfaceProcessor::surface_type_

protected

Definition at line 140 of file surfaceProcessor.h.

vdw_factor_

double BALL::SurfaceProcessor::vdw_factor_

protected

Definition at line 137 of file surfaceProcessor.h.