BALL::MMFF94OutOfPlaneBend Class Reference

#include <BALL/MOLMEC/MMFF94/MMFF94OutOfPlaneBend.h>

Inheritance diagram for BALL::MMFF94OutOfPlaneBend:

Classes
struct	OutOfPlaneBend

Public Member Functions
	MMFF94OutOfPlaneBend ()
	Default constructor. More...
	MMFF94OutOfPlaneBend (ForceField &force_field)
	Constructor. More...
	MMFF94OutOfPlaneBend (const MMFF94OutOfPlaneBend &to_copy)
	Copy constructor. More...
virtual	~MMFF94OutOfPlaneBend ()
	Destructor. More...
virtual bool	setup () throw (Exception::TooManyErrors)
	Setup method. More...
virtual double	updateEnergy ()
	Calculates and returns the component's energy. More...
virtual void	updateForces ()
	Calculates and returns the component's forces. More...
const vector< OutOfPlaneBend > &	getOutOfPlaneBends () const
void	AddDV3_ (Vector3 &f3, const TVector3< double > d3)
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< OutOfPlaneBend >	bends_
MMFF94PlaneParameters	parameters_

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

Detailed Description

MMFF94 Out of plane component

Definition at line 27 of file MMFF94OutOfPlaneBend.h.

Constructor & Destructor Documentation

BALL::MMFF94OutOfPlaneBend::MMFF94OutOfPlaneBend

(

)

Default constructor.

BALL::MMFF94OutOfPlaneBend::MMFF94OutOfPlaneBend

(

ForceField &

force_field

)

Constructor.

BALL::MMFF94OutOfPlaneBend::MMFF94OutOfPlaneBend

(

const MMFF94OutOfPlaneBend &

to_copy

)

Copy constructor.

virtual BALL::MMFF94OutOfPlaneBend::~MMFF94OutOfPlaneBend ( )

virtual

Destructor.

Member Function Documentation

void BALL::MMFF94OutOfPlaneBend::AddDV3_ ( Vector3 &  f3, const TVector3< double >  d3  )

inline

const vector<OutOfPlaneBend>& BALL::MMFF94OutOfPlaneBend::getOutOfPlaneBends ( ) const

inline

Definition at line 68 of file MMFF94OutOfPlaneBend.h.

virtual bool BALL::MMFF94OutOfPlaneBend::setup ( ) throw (Exception::TooManyErrors)

virtual

Setup method.

Reimplemented from BALL::ForceFieldComponent.

virtual double BALL::MMFF94OutOfPlaneBend::updateEnergy ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::MMFF94OutOfPlaneBend::updateForces ( )

virtual

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.

Member Data Documentation

vector<OutOfPlaneBend> BALL::MMFF94OutOfPlaneBend::bends_

private

Definition at line 74 of file MMFF94OutOfPlaneBend.h.

MMFF94PlaneParameters BALL::MMFF94OutOfPlaneBend::parameters_

private

Definition at line 75 of file MMFF94OutOfPlaneBend.h.