BALL::ForceFieldComponent Class Reference
[General Force Field Classes.]

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

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::AmberNonBonded, BALL::AmberTorsion, BALL::CharmmImproperTorsion, BALL::CharmmNonBonded, BALL::CharmmTorsion, BALL::BendComponent, BALL::StretchComponent, BALL::MMFF94NonBonded, BALL::MMFF94OutOfPlaneBend, BALL::MMFF94StretchBend, BALL::MMFF94Torsion, and BALL::ChemScoreMetal.

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::AmberNonBonded, BALL::AmberTorsion, BALL::CharmmImproperTorsion, BALL::CharmmNonBonded, BALL::CharmmTorsion, BALL::BendComponent, BALL::StretchComponent, BALL::MMFF94NonBonded, BALL::MMFF94OutOfPlaneBend, BALL::MMFF94StretchBend, BALL::MMFF94Torsion, and BALL::ChemScoreMetal.