BALL  1.4.79
Public Attributes | Protected Attributes | List of all members
BALL::FragmentDistanceCollector Class Reference

#include <BALL/STRUCTURE/geometricProperties.h>

Inheritance diagram for BALL::FragmentDistanceCollector:
BALL::ConstUnaryProcessor< Composite > BALL::UnaryFunctor< Composite, Processor::Result >

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() (const Composite &composite)
 
Accessors
Size getNumberOfFragments ()
 
void setComposite (const Composite &composite)
 
const CompositegetComposite () const
 
float getDistance () const
 
void setDistance (float distance)
 
- Public Member Functions inherited from BALL::ConstUnaryProcessor< Composite >
virtual ~ConstUnaryProcessor ()
 

Public Attributes

std::vector< const Fragment * > fragments
 

Protected Attributes

std::vector< const Fragment * > all_fragments_
 
const Compositereference_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 Compositeargument_reference
 
typedef const Compositeconst_argument_reference
 
typedef Compositeargument_pointer
 
typedef const Compositeconst_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.

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 198 of file geometricProperties.h.

Constructor & Destructor Documentation

§ FragmentDistanceCollector() [1/3]

BALL::FragmentDistanceCollector::FragmentDistanceCollector ( )

Default constructor

§ FragmentDistanceCollector() [2/3]

BALL::FragmentDistanceCollector::FragmentDistanceCollector ( const Composite composite)

Constructor. Creates a new collector and sets the reference composite

Parameters
compositethe reference composite

§ FragmentDistanceCollector() [3/3]

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

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

Parameters
compositethe reference composite
distancethe maximum distance between any two atoms

§ ~FragmentDistanceCollector()

virtual BALL::FragmentDistanceCollector::~FragmentDistanceCollector ( )
inlinevirtual

Definition at line 227 of file geometricProperties.h.

Member Function Documentation

§ finish()

virtual bool BALL::FragmentDistanceCollector::finish ( )
virtual

§ getComposite()

const Composite* BALL::FragmentDistanceCollector::getComposite ( ) const

Gets the reference composite

Returns
a const pointer to the reference composite

§ getDistance()

float BALL::FragmentDistanceCollector::getDistance ( ) const

Gets the maximum distance

Returns
the maximum distance

§ getNumberOfFragments()

Size BALL::FragmentDistanceCollector::getNumberOfFragments ( )

Returns the number of molecular fragments found

Returns
the number of fragments in the array

§ operator()()

virtual Processor::Result BALL::FragmentDistanceCollector::operator() ( const Composite composite)
virtual

§ setComposite()

void BALL::FragmentDistanceCollector::setComposite ( const Composite composite)

Sets the reference composite

Parameters
compositethe new reference composite

§ setDistance()

void BALL::FragmentDistanceCollector::setDistance ( float  distance)

Sets the maximum distance

Parameters
distancethe new maximum distance

§ start()

virtual bool BALL::FragmentDistanceCollector::start ( )
virtual

Member Data Documentation

§ all_fragments_

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

Definition at line 294 of file geometricProperties.h.

§ fragments

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

The array containing all molecular fragments collected

Definition at line 289 of file geometricProperties.h.

§ reference_composite_

const Composite* BALL::FragmentDistanceCollector::reference_composite_
protected

Definition at line 295 of file geometricProperties.h.

§ squared_distance_

float BALL::FragmentDistanceCollector::squared_distance_
protected

Definition at line 296 of file geometricProperties.h.