BALL::CharmmTorsion Class Reference

#include <BALL/MOLMEC/CHARMM/charmmTorsion.h>

Inheritance diagram for BALL::CharmmTorsion:

Classes
struct	SingleCharmmTorsion

Public Member Functions
Constructors and Destructors
	CharmmTorsion ()
	CharmmTorsion (ForceField &force_field)
	CharmmTorsion (const CharmmTorsion &charmm_stretch)
virtual	~CharmmTorsion ()
Setup Methods
virtual bool	setup () throw (Exception::TooManyErrors)
Accessors
virtual double	updateEnergy ()
virtual void	updateForces ()
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 ()

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

CHARMM torsion component

Definition at line 36 of file charmmTorsion.h.

Constructor & Destructor Documentation

BALL::CharmmTorsion::CharmmTorsion

(

)

Default constructor.

BALL::CharmmTorsion::CharmmTorsion

(

ForceField &

force_field

)

Constructor.

BALL::CharmmTorsion::CharmmTorsion

(

const CharmmTorsion &

charmm_stretch

)

Copy constructor

virtual BALL::CharmmTorsion::~CharmmTorsion ( )

virtual

Destructor.

Member Function Documentation

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

virtual

Setup method.

Reimplemented from BALL::ForceFieldComponent.

virtual double BALL::CharmmTorsion::updateEnergy ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::CharmmTorsion::updateForces ( )

virtual

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.