BALL::AmberTorsion Class Reference
[AMBER Force Field.]

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

Inheritance diagram for BALL::AmberTorsion:

[legend]

List of all members.

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 ()
Private Attributes
vector< SingleAmberTorsion >	torsion_
CosineTorsion	torsion_parameters_
CosineTorsion	improper_parameters_
ParameterSection	impropers_

---

Detailed Description

Amber bond stretch component

Definition at line 31 of file amberTorsion.h.

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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.

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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.

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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.