BALL::FragmentDistanceCollector Class Reference
[Geometric property processors.]

#include <BALL/STRUCTURE/geometricProperties.h>

Inheritance diagram for BALL::FragmentDistanceCollector:

[legend]

List of all members.

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

---

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.

The reference fragment itself is also contained in this array, if it is part of the molecular object the collector is applied to.

The array only contains pointers to the fragments, the fragments are neither changed, nor removed from the molecular object.

The reference fragment may either be given by a specialized constructor (also together with the distance) or using setFragment .

The fragment array is emptied prior to each collection run.

Definition at line 189 of file geometricProperties.h.

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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

(

)

[inline, virtual]

Definition at line 218 of file geometricProperties.h.

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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 >.

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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.