BALL::CharmmStretch Class Reference

#include <BALL/MOLMEC/CHARMM/charmmStretch.h>

Inheritance diagram for BALL::CharmmStretch:
BALL::ForceFieldComponent

List of all members.

Public Member Functions

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

Private Attributes

QuadraticBondStretch::Datastretch_
Size number_of_stretches_
QuadraticBondStretch stretch_parameters_

Detailed Description

Charmm bond stretch component


Constructor & Destructor Documentation

BALL::CharmmStretch::CharmmStretch ( )

Default constructor.

BALL::CharmmStretch::CharmmStretch ( ForceField force_field)

Constructor.

BALL::CharmmStretch::CharmmStretch ( const CharmmStretch charmm_stretch)

Copy constructor

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

Destructor.


Member Function Documentation

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

Setup method.

Reimplemented from BALL::ForceFieldComponent.

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

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

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

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.


Member Data Documentation