BALL::ForceFieldComponent Class Reference

#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)

Protected Attributes
ForceField *	force_field_
double	energy_

Private Attributes
String	name_
bool	enabled_

Friends
class	ForceField

Detailed Description

Generic force field component class.

Definition at line 32 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 99 of file forceFieldComponent.h.

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

inline

Definition at line 102 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 in BALL::CharmmTorsion, BALL::CharmmNonBonded, BALL::AmberTorsion, BALL::AmberNonBonded, BALL::MMFF94StretchBend, BALL::MMFF94NonBonded, BALL::MMFF94Torsion, BALL::CharmmImproperTorsion, BALL::ChemScoreMetal, BALL::MMFF94OutOfPlaneBend, BALL::AmberBend, BALL::CharmmBend, BALL::AmberStretch, 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, 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::CharmmNonBonded, BALL::AmberTorsion, BALL::AmberNonBonded, BALL::MMFF94StretchBend, BALL::MMFF94Torsion, BALL::MMFF94NonBonded, BALL::CharmmImproperTorsion, BALL::ChemScoreMetal, 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::CharmmNonBonded, BALL::MMFF94StretchBend, BALL::AmberTorsion, BALL::AmberNonBonded, BALL::MMFF94Torsion, BALL::MMFF94NonBonded, BALL::CharmmImproperTorsion, BALL::ChemScoreMetal, BALL::BendComponent, BALL::MMFF94OutOfPlaneBend, and BALL::StretchComponent.

Friends And Related Function Documentation

friend class ForceField

friend

Definition at line 35 of file forceFieldComponent.h.

Member Data Documentation

bool BALL::ForceFieldComponent::enabled_

private

Definition at line 165 of file forceFieldComponent.h.

double BALL::ForceFieldComponent::energy_

protected

Definition at line 152 of file forceFieldComponent.h.

ForceField* BALL::ForceFieldComponent::force_field_

protected

Definition at line 148 of file forceFieldComponent.h.

String BALL::ForceFieldComponent::name_

private

Definition at line 163 of file forceFieldComponent.h.