#include <BALL/QSAR/simpleDescriptors.h>

Inheritance diagram for BALL::MeanAtomInformationContent:

Public Member Functions
Constructors and Destructors
	MeanAtomInformationContent ()

	MeanAtomInformationContent (const MeanAtomInformationContent &maic)

virtual	~MeanAtomInformationContent ()

Assignment
MeanAtomInformationContent &	operator= (const MeanAtomInformationContent &maic)

Public Member Functions inherited from BALL::SimpleBase
	SimpleBase ()

	SimpleBase (const SimpleBase &sb)

	SimpleBase (const String &name)

	SimpleBase (const String &name, const String &unit)

virtual	~SimpleBase ()

virtual SimpleBase &	operator= (const SimpleBase &sb)

void	computeAllDescriptors (AtomContainer &ac)

void	setDataFolder (const char *folder)

Public Member Functions inherited from BALL::Descriptor
	Descriptor ()

	Descriptor (const Descriptor &descriptor)

	Descriptor (const String &name)

	Descriptor (const String &name, const String &unit)

virtual	~Descriptor ()

Descriptor &	operator= (const Descriptor &descriptor)

Processor::Result	operator() (AtomContainer &ac)

const String &	getName () const

void	setName (const String &name)

void	setUnit (const String &name)

const String &	getUnit () const

virtual double	compute (AtomContainer &ac)

Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
	UnaryProcessor ()

	UnaryProcessor (const UnaryProcessor &)

virtual	~UnaryProcessor ()

virtual bool	start ()

virtual bool	finish ()

Additional Inherited Members
Public Types inherited from BALL::UnaryFunctor< ArgumentType, ResultType >
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

Protected Member Functions inherited from BALL::SimpleBase
bool	isValid_ (AtomContainer &ac)

void	calculate_ (AtomContainer &ac)

Protected Member Functions inherited from BALL::Descriptor

Detailed Description

Atom information content (mean). This is the entropy of the element distribution in the molecule (including implicit hydrogen). Let $n_i$ be the number of occurences of atomic number $i$ in the molecule. Let $p_i = \frac{n_i}{\sum n_i}$. The value of this descriptor is the negative of the sum over all $i$ of $p_i \cdot \log p_i$.

Definition at line 708 of file simpleDescriptors.h.

Constructor & Destructor Documentation

◆ MeanAtomInformationContent() [1/2]

BALL::MeanAtomInformationContent::MeanAtomInformationContent ( )

Default constructor

◆ MeanAtomInformationContent() [2/2]

BALL::MeanAtomInformationContent::MeanAtomInformationContent ( const MeanAtomInformationContent & maic )

Copy constructor

◆ ~MeanAtomInformationContent()

virtual BALL::MeanAtomInformationContent::~MeanAtomInformationContent ( )

virtual

Destructor

Member Function Documentation

◆ operator=()

MeanAtomInformationContent& BALL::MeanAtomInformationContent::operator= ( const MeanAtomInformationContent & maic )

Assignment operator

Public Member Functions