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

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

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

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< SingleAmberTorsiontorsion_
CosineTorsion torsion_parameters_
CosineTorsion improper_parameters_
ParameterSection impropers_

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

Definition at line 140 of file amberTorsion.h.

Definition at line 142 of file amberTorsion.h.

Definition at line 136 of file amberTorsion.h.

Definition at line 138 of file amberTorsion.h.


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