BALL::AmberTorsion Class Reference

#include <BALL/MOLMEC/AMBER/amberTorsion.h>

Inheritance diagram for BALL::AmberTorsion:

Classes
struct	SingleAmberTorsion

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

Private Attributes
vector< SingleAmberTorsion >	torsion_
CosineTorsion	torsion_parameters_
CosineTorsion	improper_parameters_
ParameterSection	impropers_

Additional Inherited Members
Protected Attributes inherited from BALL::ForceFieldComponent
ForceField *	force_field_
double	energy_

Detailed Description

Amber bond stretch component

Definition at line 31 of file amberTorsion.h.

Constructor & Destructor Documentation

BALL::AmberTorsion::AmberTorsion

(

)

Default constructor.

BALL::AmberTorsion::AmberTorsion

(

ForceField &

force_field

)

Constructor.

BALL::AmberTorsion::AmberTorsion

(

const AmberTorsion &

amber_stretch

)

Copy constructor

virtual BALL::AmberTorsion::~AmberTorsion ( )

virtual

Destructor.

Member Function Documentation

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

virtual

Setup method.

Reimplemented from BALL::ForceFieldComponent.

virtual double BALL::AmberTorsion::updateEnergy ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::AmberTorsion::updateForces ( )

virtual

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.

Member Data Documentation

CosineTorsion BALL::AmberTorsion::improper_parameters_

private

Definition at line 140 of file amberTorsion.h.

ParameterSection BALL::AmberTorsion::impropers_

private

Definition at line 142 of file amberTorsion.h.

vector<SingleAmberTorsion> BALL::AmberTorsion::torsion_

private

Definition at line 136 of file amberTorsion.h.

CosineTorsion BALL::AmberTorsion::torsion_parameters_

private

Definition at line 138 of file amberTorsion.h.