BALL::MMFF94OutOfPlaneBend Class Reference

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

Inheritance diagram for BALL::MMFF94OutOfPlaneBend:
BALL::ForceFieldComponent

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< OutOfPlaneBendbends_
MMFF94PlaneParameters parameters_

Detailed Description

MMFF94 Out of plane component


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]
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