BALL  1.4.1
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BALL::AmberTorsion Class Reference

#include <BALL/MOLMEC/AMBER/amberTorsion.h>

Inheritance diagram for BALL::AmberTorsion:
BALL::ForceFieldComponent

Classes

struct  SingleAmberTorsion

Public Member Functions

Constructors and Destructors
 AmberTorsion ()
 AmberTorsion (ForceField &force_field)
 AmberTorsion (const AmberTorsion &amber_stretch)
virtual ~AmberTorsion ()
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 ()
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< SingleAmberTorsiontorsion_
CosineTorsion torsion_parameters_
CosineTorsion improper_parameters_
ParameterSection impropers_

Additional Inherited Members

- Protected Attributes inherited from BALL::ForceFieldComponent
ForceFieldforce_field_
double energy_

Detailed Description

Amber bond stretch component

Definition at line 31 of file amberTorsion.h.

Constructor & Destructor Documentation

BALL::AmberTorsion::AmberTorsion ( )

Default constructor.

BALL::AmberTorsion::AmberTorsion ( ForceField force_field)

Constructor.

BALL::AmberTorsion::AmberTorsion ( const AmberTorsion amber_stretch)

Copy constructor

virtual BALL::AmberTorsion::~AmberTorsion ( )
virtual

Destructor.

Member Function Documentation

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

Setup method.

Reimplemented from BALL::ForceFieldComponent.

virtual double BALL::AmberTorsion::updateEnergy ( )
virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::AmberTorsion::updateForces ( )
virtual

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.

Member Data Documentation

CosineTorsion BALL::AmberTorsion::improper_parameters_
private

Definition at line 140 of file amberTorsion.h.

ParameterSection BALL::AmberTorsion::impropers_
private

Definition at line 142 of file amberTorsion.h.

vector<SingleAmberTorsion> BALL::AmberTorsion::torsion_
private

Definition at line 136 of file amberTorsion.h.

CosineTorsion BALL::AmberTorsion::torsion_parameters_
private

Definition at line 138 of file amberTorsion.h.