BALL  1.4.1
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BALL::MMFF94OutOfPlaneBend Class Reference

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

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

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)
- Public Member Functions inherited from BALL::ForceFieldComponent
 ForceFieldComponent ()
 ForceFieldComponent (ForceField &force_field)
 ForceFieldComponent (const ForceFieldComponent &force_field_component)
virtual ~ForceFieldComponent ()
ForceFieldgetForceField () 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< OutOfPlaneBendbends_
MMFF94PlaneParameters parameters_

Additional Inherited Members

- Protected Attributes inherited from BALL::ForceFieldComponent
ForceFieldforce_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.