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

Collects all MolecularFragments that are close enough to another molecular fragment. More...

#include <geometricProperties.h>

Inheritance diagram for BALL::FragmentDistanceCollector:

[legend]

List of all members.

Public Member Functions
Constructors and Destructors
	FragmentDistanceCollector ()
	Default constructor.
	FragmentDistanceCollector (const Composite &composite)
	Constructor.
	FragmentDistanceCollector (const Composite &composite, float distance)
	Constructor.
virtual	~FragmentDistanceCollector ()
Processor related methods
virtual bool	start ()
	start method
virtual bool	finish ()
	finish method
virtual Processor::Result	operator() (Composite &composite)
	operator ()
Accessors
Size	getNumberOfFragments ()
	Returns the number of molecular fragments found.
void	setComposite (const Composite &composite)
	Sets the reference composite.
const Composite *	getComposite () const
	Gets the reference composite.
float	getDistance () const
	Gets the maximum distance.
void	setDistance (float distance)
	Sets the maximum distance.
Public Attributes
std::vector< Fragment * >	fragments
	The array containing all molecular fragments collected.
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.

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Constructor & Destructor Documentation

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

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Member Function Documentation

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

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