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

Inheritance diagram for BALL::ForceFieldComponent:

Public Member Functions
Constructors and Destructors
	ForceFieldComponent ()

	ForceFieldComponent (ForceField &force_field)

	ForceFieldComponent (const ForceFieldComponent &force_field_component)

virtual	~ForceFieldComponent ()

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

Accessors
ForceField *	getForceField () const

void	setForceField (ForceField &force_field)

void	setName (const String &name)

String	getName () const

bool	isEnabled () const

void	setEnabled (bool state)

Force field calculations
virtual double	getEnergy () const

virtual double	updateEnergy ()

virtual void	updateForces ()

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 Attributes
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_

Friends
class	ForceField

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

Detailed Description

Generic force field component class.

Definition at line 34 of file forceFieldComponent.h.

Constructor & Destructor Documentation

BALL::ForceFieldComponent::ForceFieldComponent ( )

Default constructor.

BALL::ForceFieldComponent::ForceFieldComponent ( ForceField & force_field )

Constructor.

BALL::ForceFieldComponent::ForceFieldComponent ( const ForceFieldComponent & force_field_component )

Copy constructor. Creates a new instance of the given ForceFieldComponent. The created object will not be assigned to an existing force field.

virtual BALL::ForceFieldComponent::~ForceFieldComponent ( )

virtual

Destructor.

Member Function Documentation

virtual double BALL::ForceFieldComponent::getEnergy ( ) const

virtual

Returns the energy of the force field component

ForceField* BALL::ForceFieldComponent::getForceField ( ) const

Returns the parent force field. 0 is returned, if no force field is assigned.

String BALL::ForceFieldComponent::getName ( ) const

Returns the component's name

bool BALL::ForceFieldComponent::isEnabled ( ) const

inline

Definition at line 101 of file forceFieldComponent.h.

void BALL::ForceFieldComponent::setEnabled ( bool state )

inline

Definition at line 104 of file forceFieldComponent.h.

void BALL::ForceFieldComponent::setForceField ( ForceField & force_field )

Sets the force field.

void BALL::ForceFieldComponent::setName ( const String & name )

Sets the component's name.

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

virtual

Setup method.

Reimplemented from BALL::ScoringComponent.

Reimplemented in BALL::CharmmTorsion, BALL::CharmmNonBonded, BALL::AmberTorsion, BALL::AmberNonBonded, BALL::MMFF94StretchBend, BALL::MMFF94NonBonded, BALL::MMFF94Torsion, BALL::CharmmImproperTorsion, BALL::MMFF94OutOfPlaneBend, BALL::AmberBend, BALL::AmberStretch, BALL::CharmmBend, and BALL::CharmmStretch.

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

virtual

Regular update of the pair list and the like. Each component that contains updatable data structures (like nonbonded pair lists) should implement this method. It is called for each component of a force field each time ForceField::update is called. The default implementation does exactly nothing.

Reimplemented in BALL::AmberNonBonded, BALL::PLP, and BALL::MMFF94NonBonded.

virtual double BALL::ForceFieldComponent::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 in BALL::CharmmTorsion, BALL::AmberNonBonded, BALL::CharmmNonBonded, BALL::AmberTorsion, BALL::MMFF94StretchBend, BALL::MMFF94Torsion, BALL::PLP, BALL::CharmmImproperTorsion, BALL::MMFF94NonBonded, BALL::MMFF94OutOfPlaneBend, BALL::BendComponent, and BALL::StretchComponent.

virtual void BALL::ForceFieldComponent::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 in BALL::CharmmTorsion, BALL::AmberNonBonded, BALL::CharmmNonBonded, BALL::MMFF94StretchBend, BALL::AmberTorsion, BALL::MMFF94Torsion, BALL::PLP, BALL::CharmmImproperTorsion, BALL::MMFF94NonBonded, BALL::BendComponent, BALL::MMFF94OutOfPlaneBend, and BALL::StretchComponent.