BALL::SimpleBase Class Reference

#include <BALL/QSAR/simpleBase.h>

Inheritance diagram for BALL::SimpleBase:
BALL::Descriptor BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< AtomContainer, Processor::Result > BALL::AtomicPolarizabilities BALL::AtomInformationContent BALL::BondPolarizabilities BALL::FormalCharge BALL::MeanAtomInformationContent BALL::MolecularWeight BALL::NumberOfAromaticAtoms BALL::NumberOfAromaticBonds BALL::NumberOfAtoms BALL::NumberOfBonds BALL::NumberOfBoron BALL::NumberOfBromine BALL::NumberOfCarbon BALL::NumberOfChlorine BALL::NumberOfDoubleBonds BALL::NumberOfFlourine BALL::NumberOfHeavyAtoms BALL::NumberOfHeavyBonds BALL::NumberOfHydrogen BALL::NumberOfHydrogenBondAcceptors BALL::NumberOfHydrogenBondDonors BALL::NumberOfHydrophobicAtoms BALL::NumberOfIodine BALL::NumberOfNitrogen BALL::NumberOfOxygen BALL::NumberOfPhosphorus BALL::NumberOfRotatableBonds BALL::NumberOfRotatableSingleBonds BALL::NumberOfSingleBonds BALL::NumberOfSulfur BALL::NumberOfTripleBonds BALL::PrincipalMomentOfInertia BALL::PrincipalMomentOfInertiaX BALL::PrincipalMomentOfInertiaY BALL::PrincipalMomentOfInertiaZ BALL::RelNumberOfRotatableBonds BALL::RelNumberOfRotatableSingleBonds BALL::SizeOfSSSR BALL::VertexAdjacency BALL::VertexAdjacencyEquality

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 SimpleBaseoperator= (const SimpleBase &sb)
Accessors
void computeAllDescriptors (AtomContainer &ac)
void setDataFolder (const char *folder)

Protected Member Functions

Predicates
bool isValid_ (AtomContainer &ac)
Accessors
void calculate_ (AtomContainer &ac)

Private Member Functions

Accessors
double calcPrincipalMomentOfInertia_ (double &pmi_x, double &pmi_y, double &pmi_z, AtomContainer &ac)
void readAtomicPolarizabilities_ (std::vector< float > &polarizabilities)
float getAtomicPolarizability_ (int atomic_number)

Predicates

String data_folder_
bool isHydrophobic_ (const Atom *atom) const

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.


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


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


Member Data Documentation

Definition at line 124 of file simpleBase.h.


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