BALL::FragmentDistanceCollector Class Reference
[Geometric property processors.]
#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_ |
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.
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.
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.
Definition at line 288 of file geometricProperties.h.
