#include <BALL/STRUCTURE/geometricProperties.h>
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_ |
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.
BALL::FragmentDistanceCollector::FragmentDistanceCollector | ( | ) |
Default constructor
BALL::FragmentDistanceCollector::FragmentDistanceCollector | ( | const Composite & | composite | ) |
Constructor. Creates a new collector and sets the reference composite
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.
composite | the reference composite | |
distance | the maximum distance between any two atoms |
virtual BALL::FragmentDistanceCollector::~FragmentDistanceCollector | ( | ) | [inline, virtual] |
virtual bool BALL::FragmentDistanceCollector::finish | ( | ) | [virtual] |
finish method
Reimplemented from BALL::UnaryProcessor< Composite >.
const Composite* BALL::FragmentDistanceCollector::getComposite | ( | ) | const |
Gets the reference composite
float BALL::FragmentDistanceCollector::getDistance | ( | ) | const |
Gets the maximum distance
Size BALL::FragmentDistanceCollector::getNumberOfFragments | ( | ) |
Returns the number of molecular fragments found
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
composite | the new reference composite |
void BALL::FragmentDistanceCollector::setDistance | ( | float | distance | ) |
Sets the maximum distance
distance | the new maximum distance |
virtual bool BALL::FragmentDistanceCollector::start | ( | ) | [virtual] |
start method
Reimplemented from BALL::UnaryProcessor< Composite >.
std::vector<Fragment*> BALL::FragmentDistanceCollector::all_fragments_ [protected] |
std::vector<Fragment*> BALL::FragmentDistanceCollector::fragments |
The array containing all molecular fragments collected
const Composite* BALL::FragmentDistanceCollector::reference_composite_ [protected] |