BALL::CharmmTorsion Class Reference

#include <BALL/MOLMEC/CHARMM/charmmTorsion.h>

Inheritance diagram for BALL::CharmmTorsion:

Classes
struct	SingleCharmmTorsion

Public Member Functions
Constructors and Destructors
	CharmmTorsion ()
	CharmmTorsion (ForceField &force_field)
	CharmmTorsion (const CharmmTorsion &charmm_stretch)
virtual	~CharmmTorsion ()
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< SingleCharmmTorsion >	torsion_
CosineTorsion	torsion_parameters_
ResidueTorsions	residue_torsions_
bool	use_residue_torsion_list_

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

Detailed Description

CHARMM torsion component

Definition at line 36 of file charmmTorsion.h.

Constructor & Destructor Documentation

BALL::CharmmTorsion::CharmmTorsion

(

)

Default constructor.

BALL::CharmmTorsion::CharmmTorsion

(

ForceField &

force_field

)

Constructor.

BALL::CharmmTorsion::CharmmTorsion

(

const CharmmTorsion &

charmm_stretch

)

Copy constructor

virtual BALL::CharmmTorsion::~CharmmTorsion ( )

virtual

Destructor.

Member Function Documentation

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

virtual

Setup method.

Reimplemented from BALL::ForceFieldComponent.

virtual double BALL::CharmmTorsion::updateEnergy ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::CharmmTorsion::updateForces ( )

virtual

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.

Member Data Documentation

ResidueTorsions BALL::CharmmTorsion::residue_torsions_

private

Definition at line 149 of file charmmTorsion.h.

vector<SingleCharmmTorsion> BALL::CharmmTorsion::torsion_

private

Definition at line 141 of file charmmTorsion.h.

CosineTorsion BALL::CharmmTorsion::torsion_parameters_

private

Definition at line 145 of file charmmTorsion.h.

bool BALL::CharmmTorsion::use_residue_torsion_list_

private

Definition at line 153 of file charmmTorsion.h.