BALL::BindingPocketProcessor Class Reference

#include <BALL/STRUCTURE/bindingPocketProcessor.h>

Inheritance diagram for BALL::BindingPocketProcessor:

Classes
struct	Option
struct	Default

Public Member Functions
	BindingPocketProcessor ()
	BindingPocketProcessor (Options &new_options)
	BindingPocketProcessor (const BindingPocketProcessor &pp)
virtual	~BindingPocketProcessor ()
const BindingPocketProcessor &	operator= (const BindingPocketProcessor &pp)
virtual bool	finish ()
	Finish .
virtual Processor::Result	operator() (Composite &composite)
const vector< std::pair< Vector3, double > > &	getActiveSitePoints () const
const vector< vector< std::pair< Vector3, double > > > &	getLayers () const
Public Member Functions inherited from BALL::UnaryProcessor< Composite >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()
virtual bool	start ()

Public Attributes
Options	options

Friends
std::ostream &	operator<< (std::ostream &os, const BindingPocketProcessor::Sphere_ &)

Additional Inherited Members
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

Detailed Description

This processor searches for binding pockets in a given atom container. The pockets are detected with the PASS method (Fast Feature Selection Using Fractal Dimension (2000) Caetano Traina, Jr., Agma Traina, et al)

Definition at line 40 of file bindingPocketProcessor.h.

Constructor & Destructor Documentation

BindingPocketProcessor() [1/3]

BALL::BindingPocketProcessor::BindingPocketProcessor

(

)

standard constructor

BindingPocketProcessor() [2/3]

BALL::BindingPocketProcessor::BindingPocketProcessor

(

Options &

new_options

)

constructor with options

BindingPocketProcessor() [3/3]

BALL::BindingPocketProcessor::BindingPocketProcessor

(

const BindingPocketProcessor &

pp

)

copy constructor

~BindingPocketProcessor()

virtual BALL::BindingPocketProcessor::~BindingPocketProcessor ( )

virtual

destructor

Member Function Documentation

finish()

virtual bool BALL::BindingPocketProcessor::finish ( )

virtual

Finish .

Reimplemented from BALL::UnaryProcessor< Composite >.

getActiveSitePoints()

const vector< std::pair< Vector3, double > > & BALL::BindingPocketProcessor::getActiveSitePoints

(

)

const

Returns the position and burial counts of the calculated actice site points

getLayers()

const vector< vector< std::pair< Vector3, double > > > & BALL::BindingPocketProcessor::getLayers

(

)

const

Returns a vector of vectors, each containing one layer with position and probe weight of its spheres

operator()()

virtual Processor::Result BALL::BindingPocketProcessor::operator() ( Composite & )

virtual

operator ()

Reimplemented from BALL::UnaryProcessor< Composite >.

operator=()

const BindingPocketProcessor & BALL::BindingPocketProcessor::operator=

(

const BindingPocketProcessor &

pp

)

assignment operator

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream & os, const BindingPocketProcessor::Sphere_ &  )

friend

output operator for Sphere TODO: implement!

Definition at line 225 of file bindingPocketProcessor.h.

Member Data Documentation

options

Options BALL::BindingPocketProcessor::options

options for BALLPass

Definition at line 151 of file bindingPocketProcessor.h.