ForceFieldComponent Class Reference
[General Force Field Classes.]

Generic force field component class. More...

#include <forceFieldComponent.h>

Inheritance diagram for ForceFieldComponent:

List of all members.

Public Member Functions
Constructors and Destructors
	ForceFieldComponent ()
	Default constructor.
	ForceFieldComponent (ForceField &force_field)
	Constructor.
	ForceFieldComponent (const ForceFieldComponent &force_field_component)
	Copy constructor.
virtual	~ForceFieldComponent ()
	Destructor.
Setup method
virtual bool	setup () throw (Exception::TooManyErrors)
	Setup method.
Accessors
ForceField *	getForceField () const
	Returns the parent force field.
void	setForceField (ForceField &force_field)
	Sets the force field.
void	setName (const String &name)
	Sets the component's name.
String	getName () const
	Returns the component's name.
bool	isEnabled () const
void	setEnabled (bool state)
Force field calculations
virtual double	getEnergy () const
	Returns the energy of the force field component.
virtual double	updateEnergy ()
	Returns the energy of the force field component.
virtual void	updateForces ()
	Updates the atomic forces in the force field.
virtual void	update () throw (Exception::TooManyErrors)
	Regular update of the pair list and the like.
Protected Attributes
ForceField *	force_field_
double	energy_
Friends
class	ForceField

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Detailed Description

Generic force field component class.

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Constructor & Destructor Documentation

ForceFieldComponent::ForceFieldComponent (   )

Default constructor.

ForceFieldComponent::ForceFieldComponent (  ForceField &  force_field  )

Constructor.

ForceFieldComponent::ForceFieldComponent (  const ForceFieldComponent &  force_field_component  )

Copy constructor. Creates a new instance of the given ForceFieldComponent. The created object will not be assigned to an existing force field.

virtual ForceFieldComponent::~ForceFieldComponent (   )  [virtual]

Destructor.

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Member Function Documentation

ForceField* ForceFieldComponent::getForceField (   )  const

Returns the parent force field. 0 is returned, if no force field is assigned.

void ForceFieldComponent::setForceField (  ForceField &  force_field  )

Sets the force field.

void ForceFieldComponent::setName (  const String &  name  )

Sets the component's name.

virtual bool ForceFieldComponent::setup (   )  throw (Exception::TooManyErrors) [virtual]

Setup method. Reimplemented in AmberBend, AmberNonBonded, AmberStretch, AmberTorsion, CharmmBend, CharmmImproperTorsion, CharmmNonBonded, CharmmStretch, CharmmTorsion, MMFF94NonBonded, MMFF94OutOfPlaneBend, MMFF94StretchBend, MMFF94Torsion, and ChemScoreMetal.

virtual void ForceFieldComponent::update (   )  throw (Exception::TooManyErrors) [virtual]

Regular update of the pair list and the like. Each component that contains updatable data structures (like nonbonded pair lists) should implement this method. It is called for each component of a force field each time ForceField::update is called. The default implementation does exactly nothing. Reimplemented in AmberNonBonded, AmberStretch, and MMFF94NonBonded.

virtual double ForceFieldComponent::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 in AmberBend, AmberNonBonded, AmberStretch, AmberTorsion, CharmmBend, CharmmImproperTorsion, CharmmNonBonded, CharmmStretch, CharmmTorsion, MMFF94NonBonded, MMFF94OutOfPlaneBend, MMFF94StretchBend, MMFF94Torsion, and ChemScoreMetal.

virtual void ForceFieldComponent::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 in AmberBend, AmberNonBonded, AmberStretch, AmberTorsion, CharmmBend, CharmmImproperTorsion, CharmmNonBonded, CharmmStretch, CharmmTorsion, MMFF94NonBonded, MMFF94OutOfPlaneBend, MMFF94StretchBend, MMFF94Torsion, and ChemScoreMetal.