BALL  1.5.0
Classes | Public Member Functions | Public Attributes | Friends | List of all members
BALL::BindingPocketProcessor Class Reference

#include <BALL/STRUCTURE/bindingPocketProcessor.h>

Inheritance diagram for BALL::BindingPocketProcessor:
BALL::UnaryProcessor< Composite > BALL::UnaryFunctor< Composite, Processor::Result >

Classes

struct  Default
 
struct  Option
 

Public Member Functions

 BindingPocketProcessor ()
 
 BindingPocketProcessor (Options &new_options)
 
 BindingPocketProcessor (const BindingPocketProcessor &pp)
 
virtual ~BindingPocketProcessor ()
 
const BindingPocketProcessoroperator= (const BindingPocketProcessor &pp)
 
virtual bool finish ()
 Finish . More...
 
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< Composite, Processor::Result >
typedef Processor::Result result_type
 
typedef Composite argument_type
 
typedef Compositeargument_reference
 
typedef const Compositeconst_argument_reference
 
typedef Compositeargument_pointer
 
typedef const Compositeconst_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 Function 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.