BALL::Descriptor Class Reference
#include <BALL/QSAR/descriptor.h>
Public Member Functions | |
Constructors and Destructors | |
| Descriptor () | |
| Descriptor (const Descriptor &descriptor) | |
| Descriptor (const String &name) | |
| Descriptor (const String &name, const String &unit) | |
| virtual | ~Descriptor () |
Assignment | |
| Descriptor & | operator= (const Descriptor &descriptor) |
Processor-related methods | |
| Processor::Result | operator() (AtomContainer &ac) |
Accessors | |
| const String & | getName () const |
| void | setName (const String &name) |
| void | setUnit (const String &name) |
| const String & | getUnit () const |
| virtual double | compute (AtomContainer &ac) |
Protected Member Functions | |
| virtual void | calculate_ (AtomContainer &ac) |
Predicates | |
| virtual bool | isValid_ (AtomContainer &ac) |
Private Attributes | |
| String | name_ |
| String | unit_ |
Detailed Description
Generic QSAR molecular descriptor class. \
Constructor & Destructor Documentation
| BALL::Descriptor::Descriptor | ( | ) |
Default constructor
| BALL::Descriptor::Descriptor | ( | const Descriptor & | descriptor | ) |
Copy constructor
| BALL::Descriptor::Descriptor | ( | const String & | name | ) |
Named constructor
| virtual BALL::Descriptor::~Descriptor | ( | ) | [virtual] |
Destructor
Member Function Documentation
| virtual void BALL::Descriptor::calculate_ | ( | AtomContainer & | ac | ) | [protected, virtual] |
Reimplemented in BALL::ConnectivityBase, BALL::PartialChargeBase, BALL::SimpleBase, and BALL::SurfaceBase.
| virtual double BALL::Descriptor::compute | ( | AtomContainer & | ac | ) | [virtual] |
Reimplemented in BALL::ZagrebIndex, BALL::AtomInformationContent, BALL::RelNumberOfRotatableSingleBonds, BALL::RelNumberOfRotatableBonds, BALL::VertexAdjacency, BALL::VertexAdjacencyEquality, BALL::NumberOfHydrogenBondAcceptors, BALL::NumberOfHydrogenBondDonors, BALL::NumberOfHydrophobicAtoms, BALL::RelPositiveVdWSurface, BALL::RelNegativeVdWSurface, BALL::RelPositivePolarVdWSurface, BALL::RelNegativePolarVdWSurface, BALL::RelHydrophobicVdWSurface, and BALL::RelPolarVdWSurface.
| const String& BALL::Descriptor::getName | ( | ) | const |
| const String& BALL::Descriptor::getUnit | ( | ) | const |
| virtual bool BALL::Descriptor::isValid_ | ( | AtomContainer & | ac | ) | [protected, virtual] |
Reimplemented in BALL::ConnectivityBase, BALL::PartialChargeBase, BALL::SimpleBase, and BALL::SurfaceBase.
| Processor::Result BALL::Descriptor::operator() | ( | AtomContainer & | ) | [virtual] |
operator ()
Reimplemented from BALL::UnaryProcessor< AtomContainer >.
| Descriptor& BALL::Descriptor::operator= | ( | const Descriptor & | descriptor | ) |
Assignment operator
| void BALL::Descriptor::setName | ( | const String & | name | ) |
| void BALL::Descriptor::setUnit | ( | const String & | name | ) |
Member Data Documentation
String BALL::Descriptor::name_ [private] |
String BALL::Descriptor::unit_ [private] |