BALL  1.5.0
List of all members
BALL::SurfaceProcessor Class Reference

#include <BALL/STRUCTURE/surfaceProcessor.h>

Inheritance diagram for BALL::SurfaceProcessor:
BALL::UnaryProcessor< Atom > BALL::UnaryFunctor< Atom, Processor::Result >

Public Types

Enums
enum  SurfaceType { SOLVENT_EXCLUDED_SURFACE, SOLVENT_ACCESSIBLE_SURFACE }
 
- Public Types inherited from BALL::UnaryFunctor< Atom, Processor::Result >
typedef Processor::Result result_type
 
typedef Atom argument_type
 
typedef Atomargument_reference
 
typedef const Atomconst_argument_reference
 
typedef Atomargument_pointer
 
typedef const Atomconst_argument_pointer
 

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)
 
- 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 SurfacegetSurface () const
 
SurfacegetSurface ()
 
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. More...
 

Detailed Description

SurfaceProcessor.


Definition at line 48 of file surfaceProcessor.h.

Member Enumeration Documentation

◆ 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::OutOfRangeSpecifying 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.