BALL::BendComponent Class Reference

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

Inheritance diagram for BALL::BendComponent:

Public Member Functions
Constructors and Destructors
	BendComponent ()
	BendComponent (ForceField &force_field)
virtual	~BendComponent ()
Accessors
virtual double	updateEnergy ()
	More...
virtual void	updateForces ()
	More...
Public Member Functions inherited from BALL::ForceFieldComponent
	ForceFieldComponent ()
	ForceFieldComponent (ForceField &force_field)
	ForceFieldComponent (const ForceFieldComponent &force_field_component)
virtual	~ForceFieldComponent ()
virtual bool	setup () throw (Exception::TooManyErrors)
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)

Protected Attributes
vector< QuadraticAngleBend::Data >	bend_
QuadraticAngleBend	bend_parameters_
Protected Attributes inherited from BALL::ForceFieldComponent
ForceField *	force_field_
double	energy_

Detailed Description

Amber bond stretch component

Definition at line 28 of file bendComponent.h.

Constructor & Destructor Documentation

BALL::BendComponent::BendComponent

(

)

Default constructor.

BALL::BendComponent::BendComponent

(

ForceField &

force_field

)

Detailed Constructor.

virtual BALL::BendComponent::~BendComponent ( )

virtual

*Destructor.

Member Function Documentation

virtual double BALL::BendComponent::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.

virtual void BALL::BendComponent::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

vector<QuadraticAngleBend::Data> BALL::BendComponent::bend_

protected

Definition at line 78 of file bendComponent.h.

QuadraticAngleBend BALL::BendComponent::bend_parameters_

protected

Definition at line 80 of file bendComponent.h.