BALL::AmberStretch Class Reference

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

Inheritance diagram for BALL::AmberStretch:
BALL::ForceFieldComponent

List of all members.

Public Member Functions

Constructors and Destructors
 AmberStretch ()
 AmberStretch (ForceField &force_field)
 AmberStretch (const AmberStretch &amber_stretch)
virtual ~AmberStretch ()
Setup Methods
virtual bool setup () throw (Exception::TooManyErrors)
Accessors
virtual double updateEnergy ()
virtual void updateForces ()
virtual void update () throw (Exception::TooManyErrors)

Private Attributes

std::vector
< QuadraticBondStretch::Data
stretch_
QuadraticBondStretch stretch_parameters_

Detailed Description

Amber bond stretch component


Constructor & Destructor Documentation

BALL::AmberStretch::AmberStretch ( )

Default constructor.

BALL::AmberStretch::AmberStretch ( ForceField force_field)

Constructor.

BALL::AmberStretch::AmberStretch ( const AmberStretch amber_stretch)

Copy constructor

virtual BALL::AmberStretch::~AmberStretch ( ) [virtual]

Destructor.


Member Function Documentation

virtual bool BALL::AmberStretch::setup ( ) throw (Exception::TooManyErrors) [virtual]

Setup method.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::AmberStretch::update ( ) throw (Exception::TooManyErrors) [virtual]

Update the bond list.

Reimplemented from BALL::ForceFieldComponent.

virtual double BALL::AmberStretch::updateEnergy ( ) [virtual]

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::AmberStretch::updateForces ( ) [virtual]

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.


Member Data Documentation