BALL::SimpleBase Class Reference

#include <BALL/QSAR/simpleBase.h>

Inheritance diagram for BALL::SimpleBase:

[legend]

List of all members.

Public Member Functions
Constructors and Destructors
	SimpleBase ()
	SimpleBase (const SimpleBase &sb)
	SimpleBase (const String &name)
	SimpleBase (const String &name, const String &unit)
virtual	~SimpleBase ()
Assignment
virtual SimpleBase &	operator= (const SimpleBase &sb)
Predicates
String	data_folder_
bool	isValid_ (AtomContainer &ac)
bool	isHydrophobic_ (const Atom *atom) const
Accessors
void	computeAllDescriptors (AtomContainer &ac)
void	setDataFolder (const char *folder)
void	calculate_ (AtomContainer &ac)
double	calcPrincipalMomentOfInertia_ (double &pmi_x, double &pmi_y, double &pmi_z, AtomContainer &ac)
void	readAtomicPolarizabilities_ (std::vector< float > &polarizabilities)
float	getAtomicPolarizability_ (int atomic_number)

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Detailed Description

QSAR molecular simple descriptors base class, this class implements some methods to calculate simple descriptors. \

Definition at line 20 of file simpleBase.h.

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Constructor & Destructor Documentation

BALL::SimpleBase::SimpleBase

(

)

Default constructor

BALL::SimpleBase::SimpleBase

(

const SimpleBase &

sb

)

Copy constructor

BALL::SimpleBase::SimpleBase

(

const String &

name

)

Named constructor

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

Named unit constructor

virtual BALL::SimpleBase::~SimpleBase

(

)

[virtual]

Destructor

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Member Function Documentation

double BALL::SimpleBase::calcPrincipalMomentOfInertia_	(	double &	pmi_x,
		double &	pmi_y,
		double &	pmi_z,
		AtomContainer &	ac
	)			[private]

void BALL::SimpleBase::calculate_

(

AtomContainer &

ac

)

[protected, virtual]

Reimplemented from BALL::Descriptor.

void BALL::SimpleBase::computeAllDescriptors

(

AtomContainer &

ac

)

float BALL::SimpleBase::getAtomicPolarizability_

(

int

atomic_number

)

[private]

bool BALL::SimpleBase::isHydrophobic_

(

const Atom *

atom

)

const [private]

bool BALL::SimpleBase::isValid_

(

AtomContainer &

ac

)

[protected, virtual]

Reimplemented from BALL::Descriptor.

virtual SimpleBase& BALL::SimpleBase::operator=

(

const SimpleBase &

sb

)

[virtual]

Assignment operator

void BALL::SimpleBase::readAtomicPolarizabilities_

(

std::vector< float > &

polarizabilities

)

[private]

void BALL::SimpleBase::setDataFolder

(

const char *

folder

)

allows to set the data-folder without using BALL_DATA_PATH enviroment variable, which is useful for standalone applications

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Member Data Documentation

String BALL::SimpleBase::data_folder_ [private]

Definition at line 124 of file simpleBase.h.