BALL::StretchComponent Class Reference

#include <BALL/MOLMEC/COMMON/stretchComponent.h>

Inheritance diagram for BALL::StretchComponent:

Public Member Functions
	StretchComponent ()
	StretchComponent (ForceField &force_field)
virtual	~StretchComponent ()
Public Member Functions inherited from BALL::ForceFieldComponent
	ForceFieldComponent ()
	ForceFieldComponent (ForceField &force_field)
	ForceFieldComponent (const ForceFieldComponent &force_field_component)
virtual	~ForceFieldComponent ()
virtual bool	setup ()
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 ()
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 ()

Accessors
std::vector< QuadraticBondStretch::Data >	stretch_
QuadraticBondStretch	stretch_parameters_
virtual double	updateEnergy ()
virtual void	updateForces ()

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

A ForceField component implementing the harmonic potential used by Amber and CHARMM

Definition at line 30 of file stretchComponent.h.

Constructor & Destructor Documentation

StretchComponent() [1/2]

BALL::StretchComponent::StretchComponent

(

)

Default Constructor

StretchComponent() [2/2]

BALL::StretchComponent::StretchComponent

(

ForceField &

force_field

)

Detailed Constructor

~StretchComponent()

virtual BALL::StretchComponent::~StretchComponent ( )

virtual

Destructor.

Member Function Documentation

updateEnergy()

virtual double BALL::StretchComponent::updateEnergy ( )

virtual

Returns the energy of the force field component. The current energy for this force field component is being calculated and returned in units of kJ/mol.

If the component isn't assigned to a ForceField object, zero is returned.

Reimplemented from BALL::ForceFieldComponent.

updateForces()

virtual void BALL::StretchComponent::updateForces ( )

virtual

Updates the atomic forces in the force field. The forces created by this ForceFieldComponent are calculated for each atom and updated in the corresponding array (forces) of the ForceField instance this component is assigned to.

Reimplemented from BALL::ForceFieldComponent.

Member Data Documentation

stretch_

std::vector<QuadraticBondStretch::Data> BALL::StretchComponent::stretch_

protected

Definition at line 75 of file stretchComponent.h.

stretch_parameters_

QuadraticBondStretch BALL::StretchComponent::stretch_parameters_

protected

Definition at line 79 of file stretchComponent.h.