BALL::MMFF94OutOfPlaneBend Class Reference
[MMFF94 Force Field.]

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

Inheritance diagram for BALL::MMFF94OutOfPlaneBend:

[legend]

List of all members.

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

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Detailed Description

MMFF94 Out of plane component

Definition at line 27 of file MMFF94OutOfPlaneBend.h.

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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.

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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.

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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.