AmberNonBonded Class Reference
[AMBER Force Field.]

Amber NonBonded (VdW + Electrostatic) component. More...

#include <amberNonBonded.h>

Inheritance diagram for AmberNonBonded:

List of all members.

Public Member Functions
Constructors and Destructors
	AmberNonBonded () throw ()
	Default constructor.
	AmberNonBonded (ForceField &force_field) throw ()
	Constructor.
	AmberNonBonded (const AmberNonBonded &amber_non_bonded) throw ()
	Copy constructor.
virtual	~AmberNonBonded () throw ()
	Destructor.
const AmberNonBonded &	operator= (const AmberNonBonded &anb) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear method.
bool	operator== (const AmberNonBonded &anb) throw ()
	Equality operator.
Setup Methods
virtual bool	setup () throw (Exception::TooManyErrors)
	Setup method.
Accessors
virtual double	updateEnergy () throw ()
	Calculates and returns the component's energy.
virtual void	updateForces () throw ()
	Calculates and returns the component's forces.
virtual void	update () throw (Exception::TooManyErrors)
	Update the pair list.
virtual double	getElectrostaticEnergy () const throw ()
	Return the electrostatic energy.
virtual double	getVdwEnergy () const throw ()
	Return the Van-der-Waals energy.
Neighbourhood and Parameter calculations
virtual MolmecSupport::PairListAlgorithmType	determineMethodOfAtomPairGeneration () throw ()
	Computes the most efficient way to calculate the non-bonded atom pairs.
virtual void	buildVectorOfNonBondedAtomPairs (const std::vector< std::pair< Atom *, Atom * > > &atom_vector, const LennardJones &lennard_jones, const Potential1210 &hydrogen_bond) throw (Exception::TooManyErrors)
	Build a vector of non-bonded atom pairs with the vdw parameters.
Protected Attributes
double	electrostatic_energy_
double	vdw_energy_

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Detailed Description

Amber NonBonded (VdW + Electrostatic) component.

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Constructor & Destructor Documentation

AmberNonBonded::AmberNonBonded (   )  throw ()

Default constructor.

AmberNonBonded::AmberNonBonded (  ForceField &  force_field  )  throw ()

Constructor.

virtual AmberNonBonded::~AmberNonBonded (   )  throw () [virtual]

Destructor.

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Member Function Documentation

virtual double AmberNonBonded::getElectrostaticEnergy (   )  const throw () [virtual]

Return the electrostatic energy.

virtual double AmberNonBonded::getVdwEnergy (   )  const throw () [virtual]

Return the Van-der-Waals energy.

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

Setup method. Reimplemented from ForceFieldComponent.

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

Update the pair list. This method is called by the force field whenever ForceField::update is called. It is used to recalculate the nonbonded pair list. Reimplemented from ForceFieldComponent.

virtual double AmberNonBonded::updateEnergy (   )  throw () [virtual]

Calculates and returns the component's energy. Reimplemented from ForceFieldComponent.

virtual void AmberNonBonded::updateForces (   )  throw () [virtual]

Calculates and returns the component's forces. Reimplemented from ForceFieldComponent.