BALL::FragmentDistanceCollector Class Reference

#include <BALL/STRUCTURE/geometricProperties.h>

Inheritance diagram for BALL::FragmentDistanceCollector:

Public Member Functions
Constructors and Destructors
	FragmentDistanceCollector ()
	FragmentDistanceCollector (const Composite &composite)
	FragmentDistanceCollector (const Composite &composite, float distance)
virtual	~FragmentDistanceCollector ()
Processor related methods
virtual bool	start ()
virtual bool	finish ()
virtual Processor::Result	operator() (Composite &composite)
Accessors
Size	getNumberOfFragments ()
void	setComposite (const Composite &composite)
const Composite *	getComposite () const
float	getDistance () const
void	setDistance (float distance)
Public Member Functions inherited from BALL::UnaryProcessor< Composite >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()

Public Attributes
std::vector< Fragment * >	fragments

Protected Attributes
std::vector< Fragment * >	all_fragments_
const Composite *	reference_composite_
float	squared_distance_

Additional Inherited Members
Public Types inherited from BALL::UnaryFunctor< Composite, Processor::Result >
typedef Processor::Result	result_type
typedef Composite	argument_type
typedef Composite &	argument_reference
typedef const Composite &	const_argument_reference
typedef Composite *	argument_pointer
typedef const Composite *	const_argument_pointer

Detailed Description

Collects all MolecularFragments that are close enough to another 
molecular fragment.
This processor examines the distances between every atom of a given fragment
(further referred to as the reference fragment) and all other atoms in a molecular 
object he is applied to. If any atom of a fragment is closer to any atom of the
reference fragment, the whole fragment is collected in an array.\par
The reference fragment itself is also contained in this array, if it is part
of the molecular object the collector is applied to.\par
The array only contains pointers to the fragments, the fragments are neither 
changed, nor removed from the molecular object.\par
The reference fragment may either be given by a specialized constructor (also
together with the distance) or using  \link setFragment setFragment \endlink .\par
The fragment array is emptied prior to each collection run.\par

Definition at line 189 of file geometricProperties.h.

Constructor & Destructor Documentation

BALL::FragmentDistanceCollector::FragmentDistanceCollector

(

)

Default constructor

BALL::FragmentDistanceCollector::FragmentDistanceCollector

(

const Composite &

composite

)

Constructor. Creates a new collector and sets the reference composite

Parameters

composite

the reference composite

BALL::FragmentDistanceCollector::FragmentDistanceCollector	(	const Composite &	composite,
		float	distance
	)

Constructor. Creates a new collector and sets the reference composite and the distance.

Parameters

composite	the reference composite
distance	the maximum distance between any two atoms

virtual BALL::FragmentDistanceCollector::~FragmentDistanceCollector ( )

inlinevirtual

Definition at line 218 of file geometricProperties.h.

Member Function Documentation

virtual bool BALL::FragmentDistanceCollector::finish ( )

virtual

finish method

Reimplemented from BALL::UnaryProcessor< Composite >.

const Composite* BALL::FragmentDistanceCollector::getComposite

(

)

const

Gets the reference composite

Returns

a const pointer to the reference composite

float BALL::FragmentDistanceCollector::getDistance

(

)

const

Gets the maximum distance

Returns

the maximum distance

Size BALL::FragmentDistanceCollector::getNumberOfFragments

(

)

Returns the number of molecular fragments found

Returns

the number of fragments in the array

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

virtual

operator ()

Reimplemented from BALL::UnaryProcessor< Composite >.

void BALL::FragmentDistanceCollector::setComposite

(

const Composite &

composite

)

Sets the reference composite

Parameters

composite

the new reference composite

void BALL::FragmentDistanceCollector::setDistance

(

float

distance

)

Sets the maximum distance

Parameters

distance

the new maximum distance

virtual bool BALL::FragmentDistanceCollector::start ( )

virtual

start method

Reimplemented from BALL::UnaryProcessor< Composite >.

Member Data Documentation

std::vector<Fragment*> BALL::FragmentDistanceCollector::all_fragments_

protected

Definition at line 286 of file geometricProperties.h.

std::vector<Fragment*> BALL::FragmentDistanceCollector::fragments

The array containing all molecular fragments collected

Definition at line 281 of file geometricProperties.h.

const Composite* BALL::FragmentDistanceCollector::reference_composite_

protected

Definition at line 287 of file geometricProperties.h.

float BALL::FragmentDistanceCollector::squared_distance_

protected

Definition at line 288 of file geometricProperties.h.