#include <BALL/MOLMEC/MMFF94/MMFF94NonBonded.h>

Inheritance diagram for BALL::MMFF94NonBonded:

Classes
struct	NonBondedPairData

Public Member Functions
	MMFF94NonBonded ()
	Default constructor. More...

	MMFF94NonBonded (ForceField &force_field)
	Constructor. More...

	MMFF94NonBonded (const MMFF94NonBonded &MMFF94_non_bonded)
	Copy constructor. More...

virtual	~MMFF94NonBonded ()
	Destructor. More...

const MMFF94NonBonded &	operator= (const MMFF94NonBonded &anb)
	Assignment operator. More...

virtual void	clear ()
	Clear method. More...

bool	operator== (const MMFF94NonBonded &anb)
	Equality operator. More...

virtual bool	setup () throw (Exception::TooManyErrors)
	Setup method. More...

virtual double	updateEnergy ()
	Calculates and returns the component's energy. More...

virtual void	updateForces ()
	Calculates and returns the component's forces. More...

virtual void	update () throw (Exception::TooManyErrors)

virtual MolmecSupport::PairListAlgorithmType	determineMethodOfAtomPairGeneration ()
	Computes the most efficient way to calculate the non-bonded atom pairs. More...

const ForceField::PairVector &	getAtomPairs () const

const vector< NonBondedPairData > &	getNonBondedData () const

double	getVDWEnergy () const

double	getESEnergy () const

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

	ForceFieldComponent (ForceField &force_field)

	ForceFieldComponent (const ForceFieldComponent &force_field_component)

virtual	~ForceFieldComponent ()

ForceField *	getForceField () const

void	setForceField (ForceField &force_field)

void	setName (const String &name)

String	getName () const

bool	isEnabled () const

void	setEnabled (bool state)

virtual double	getEnergy () const

double	updateScore ()

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

	ScoringComponent (const ScoringComponent &sc)

	ScoringComponent (ScoringFunction &sf)

void	selectBaseFunction (String function)

virtual	~ScoringComponent ()

virtual void	setupLigand ()

ScoringFunction *	getScoringFunction () const

void	setScoringFunction (ScoringFunction &sf)

String	getName () const

void	setName (const String &name)

const String &	getTypeName ()

double	getRawScore () const

double	getScaledScore () const

virtual void	update (const vector< std::pair< Atom , Atom > > &pair_vector)

virtual void	setLigandIntraMolecular (bool b)

bool	isLigandIntraMolecular ()

bool	isGridable ()

bool	isAtomPairwise ()

void	setCoefficient (const double &coeff)

const double &	getCoefficient ()

void	setNormalizationParameters (double stddev, double mean)

void	getNormalizationParameters (double &stddev, double &mean)

bool	isEnabled ()

void	enable ()

void	disable ()

Protected Attributes
double	es_energy_

double	vdw_energy_

Protected Attributes inherited from BALL::ForceFieldComponent
ForceField *	force_field_

double	energy_

Protected Attributes inherited from BALL::ScoringComponent
bool	ligand_intra_molecular_

bool	gridable_

bool	atom_pairwise_

ScoringFunction *	scoring_function_

ScoringBaseFunction *	base_function_

double	score_

double	coefficient_

double	stddev_

double	mean_

bool	enabled_

String	type_name_

Additional Inherited Members
Protected Member Functions inherited from BALL::ScoringComponent
double	scaleScore (double score) const

Detailed Description

MMFF94 NonBonded (VdW + Electrostatic) component

Definition at line 31 of file MMFF94NonBonded.h.

Constructor & Destructor Documentation

BALL::MMFF94NonBonded::MMFF94NonBonded ( )

Default constructor.

BALL::MMFF94NonBonded::MMFF94NonBonded ( ForceField & force_field )

Constructor.

BALL::MMFF94NonBonded::MMFF94NonBonded ( const MMFF94NonBonded & MMFF94_non_bonded )

Copy constructor.

virtual BALL::MMFF94NonBonded::~MMFF94NonBonded ( )

virtual

Destructor.

Member Function Documentation

virtual void BALL::MMFF94NonBonded::clear ( )

virtual

Clear method.

Reimplemented from BALL::ScoringComponent.

virtual MolmecSupport::PairListAlgorithmType BALL::MMFF94NonBonded::determineMethodOfAtomPairGeneration ( )

virtual

Computes the most efficient way to calculate the non-bonded atom pairs.

const ForceField::PairVector& BALL::MMFF94NonBonded::getAtomPairs ( ) const

inline

Definition at line 113 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::getESEnergy ( ) const

const vector<NonBondedPairData>& BALL::MMFF94NonBonded::getNonBondedData ( ) const

inline

Definition at line 116 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::getVDWEnergy ( ) const

const MMFF94NonBonded& BALL::MMFF94NonBonded::operator= ( const MMFF94NonBonded & anb )

Assignment operator.

bool BALL::MMFF94NonBonded::operator== ( const MMFF94NonBonded & anb )

Equality operator.

virtual bool BALL::MMFF94NonBonded::setup	(		)
throw	(	Exception::TooManyErrors
	)

virtual

Setup method.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::MMFF94NonBonded::update	(		)
throw	(	Exception::TooManyErrors
	)

virtual

Update the pair list. This method is called by the force field whenever ForceField::update is called. It is used to recalculate the nonbonded pair list.

Reimplemented from BALL::ForceFieldComponent.

virtual double BALL::MMFF94NonBonded::updateEnergy ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::MMFF94NonBonded::updateForces ( )

virtual

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.