BALL
1.5.0
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#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) |
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UnaryProcessor () | |
UnaryProcessor (const UnaryProcessor &) | |
virtual | ~UnaryProcessor () |
virtual bool | start () |
virtual bool | finish () |
Predicates | |
virtual bool | isValid_ (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) |
virtual void | calculate_ (AtomContainer &ac) |
Additional Inherited Members | |
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typedef ResultType | result_type |
typedef ArgumentType | argument_type |
typedef ArgumentType & | argument_reference |
typedef const ArgumentType & | const_argument_reference |
typedef ArgumentType * | argument_pointer |
typedef const ArgumentType * | const_argument_pointer |
Generic QSAR molecular descriptor class. \
Definition at line 25 of file descriptor.h.
BALL::Descriptor::Descriptor | ( | ) |
Default constructor
BALL::Descriptor::Descriptor | ( | const Descriptor & | descriptor | ) |
Copy constructor
BALL::Descriptor::Descriptor | ( | const String & | name | ) |
Named constructor
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virtual |
Destructor
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protectedvirtual |
Reimplemented in BALL::SurfaceBase, BALL::SimpleBase, BALL::PartialChargeBase, and BALL::ConnectivityBase.
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virtual |
Reimplemented in BALL::RelPolarVdWSurface, BALL::RelHydrophobicVdWSurface, BALL::RelNegativePolarVdWSurface, BALL::RelPositivePolarVdWSurface, BALL::RelNegativeVdWSurface, BALL::RelPositiveVdWSurface, BALL::NumberOfHydrophobicAtoms, BALL::NumberOfHydrogenBondDonors, BALL::NumberOfHydrogenBondAcceptors, BALL::VertexAdjacencyEquality, BALL::VertexAdjacency, BALL::RelNumberOfRotatableBonds, BALL::RelNumberOfRotatableSingleBonds, BALL::AtomInformationContent, and BALL::ZagrebIndex.
const String& BALL::Descriptor::getName | ( | ) | const |
const String& BALL::Descriptor::getUnit | ( | ) | const |
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protectedvirtual |
Reimplemented in BALL::SurfaceBase, BALL::SimpleBase, BALL::PartialChargeBase, and BALL::ConnectivityBase.
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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 | ) |