BALL  1.5.0
Protected Attributes | 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)
 
Accessors.
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...
 
- 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

◆ 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]

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

Definition at line 91 of file surfaceProcessor.h.

◆ getSurface() [2/2]

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

Definition at line 94 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.