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 ()
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
std::vector < QuadraticBondStretch::Data >	stretch_
QuadraticBondStretch	stretch_parameters_
Protected Attributes inherited from BALL::ForceFieldComponent
ForceField *	force_field_
double	energy_

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

BALL::StretchComponent::StretchComponent

(

)

Default Constructor

BALL::StretchComponent::StretchComponent

(

ForceField &

force_field

)

Detailed Constructor

virtual BALL::StretchComponent::~StretchComponent ( )

virtual

Destructor.

Member Function Documentation

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.

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

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

protected

Definition at line 75 of file stretchComponent.h.

QuadraticBondStretch BALL::StretchComponent::stretch_parameters_

protected

Definition at line 79 of file stretchComponent.h.