BALL::MMFF94Torsion Class Reference

#include <BALL/MOLMEC/MMFF94/MMFF94Torsion.h>

Inheritance diagram for BALL::MMFF94Torsion:

Classes
struct	Torsion
	see MMFFTOR.PAR More...

Public Member Functions
Constructors and Destructors
	MMFF94Torsion ()
	MMFF94Torsion (ForceField &force_field)
	MMFF94Torsion (const MMFF94Torsion &MMFF94_stretch)
virtual	~MMFF94Torsion ()
Setup Methods
virtual bool	setup () throw (Exception::TooManyErrors)
Accessors
virtual double	updateEnergy ()
virtual void	updateForces ()
Position	getTorsionType (const vector< Atom * > &atoms) const
const vector< Torsion > &	getTorsions () 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
virtual void	update () throw (Exception::TooManyErrors)
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	clear ()
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 Member Functions
void	AddDV3_ (Vector3 &f3, const TVector3< double > d3)
double	getU_ (Position e)
double	getV_ (Position e)
bool	calculateHeuristic_ (const Atom &aj, const Atom &ak, double &v1, double &v2, double &v3)
Protected Member Functions inherited from BALL::ScoringComponent
double	scaleScore (double score) const

Protected Attributes
vector< Torsion >	torsions_
MMFF94TorsionParameters	parameters_
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_

Detailed Description

MMFF94 bond stretch component

Definition at line 27 of file MMFF94Torsion.h.

Constructor & Destructor Documentation

BALL::MMFF94Torsion::MMFF94Torsion

(

)

Default constructor.

BALL::MMFF94Torsion::MMFF94Torsion

(

ForceField &

force_field

)

Constructor.

BALL::MMFF94Torsion::MMFF94Torsion

(

const MMFF94Torsion &

MMFF94_stretch

)

Copy constructor

virtual BALL::MMFF94Torsion::~MMFF94Torsion ( )

virtual

Destructor.

Member Function Documentation

void BALL::MMFF94Torsion::AddDV3_ ( Vector3 &  f3, const TVector3< double >  d3  )

inlineprotected

bool BALL::MMFF94Torsion::calculateHeuristic_ ( const Atom &  aj, const Atom &  ak, double &  v1, double &  v2, double &  v3  )

protected

const vector<Torsion>& BALL::MMFF94Torsion::getTorsions ( ) const

inline

Definition at line 106 of file MMFF94Torsion.h.

Position BALL::MMFF94Torsion::getTorsionType

(

const vector< Atom * > &

atoms

)

const

double BALL::MMFF94Torsion::getU_ ( Position  e )

protected

double BALL::MMFF94Torsion::getV_ ( Position  e )

protected

virtual bool BALL::MMFF94Torsion::setup ( ) throw ( Exception::TooManyErrors )

virtual

Setup method.

Reimplemented from BALL::ForceFieldComponent.

virtual double BALL::MMFF94Torsion::updateEnergy ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::MMFF94Torsion::updateForces ( )

virtual

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.

Member Data Documentation

MMFF94TorsionParameters BALL::MMFF94Torsion::parameters_

protected

Definition at line 120 of file MMFF94Torsion.h.

vector<Torsion> BALL::MMFF94Torsion::torsions_

protected

Definition at line 119 of file MMFF94Torsion.h.