BALL::StretchComponent Class Reference

#include <BALL/MOLMEC/COMMON/stretchComponent.h>

Inheritance diagram for BALL::StretchComponent:

[legend]

List of all members.

Public Member Functions
	StretchComponent ()
	StretchComponent (ForceField &force_field)
virtual	~StretchComponent ()
Accessors
virtual double	updateEnergy ()
virtual void	updateForces ()
Protected Attributes
std::vector < QuadraticBondStretch::Data >	stretch_
QuadraticBondStretch	stretch_parameters_

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Detailed Description

A ForceField component implementing the harmonic potential used by Amber and CHARMM

Definition at line 30 of file stretchComponent.h.

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Constructor & Destructor Documentation

BALL::StretchComponent::StretchComponent

(

)

Default Constructor

BALL::StretchComponent::StretchComponent

(

ForceField &

force_field

)

Detailed Constructor

virtual BALL::StretchComponent::~StretchComponent

(

)

[virtual]

Destructor.

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Member Function Documentation

virtual double BALL::StretchComponent::updateEnergy

(

)

[virtual]

Returns the energy of the force field component. The current energy for this force field component is being calculated and returned in units of kJ/mol.

If the component isn't assigned to a ForceField object, zero is returned.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::StretchComponent::updateForces

(

)

[virtual]

Updates the atomic forces in the force field. The forces created by this ForceFieldComponent are calculated for each atom and updated in the corresponding array (forces) of the ForceField instance this component is assigned to.

Reimplemented from BALL::ForceFieldComponent.

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Member Data Documentation

std::vector<QuadraticBondStretch::Data> BALL::StretchComponent::stretch_ [protected]

Definition at line 75 of file stretchComponent.h.

QuadraticBondStretch BALL::StretchComponent::stretch_parameters_ [protected]

Definition at line 79 of file stretchComponent.h.