CharmmNonBonded Class Reference
[CHARMM Force Field.]

Charmm NonBonded component. More...

#include <charmmNonBonded.h>

Inheritance diagram for CharmmNonBonded:

List of all members.

Public Member Functions
Constructors and Destructors
	CharmmNonBonded () throw ()
	Default constructor.
	CharmmNonBonded (ForceField &force_field) throw ()
	Constructor.
	CharmmNonBonded (const CharmmNonBonded &charmm_non_bonded) throw ()
	Copy constructor.
virtual	~CharmmNonBonded () throw ()
	Destructor.
Assignment
const CharmmNonBonded &	operator= (const CharmmNonBonded &charmm_non_bonded) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear method.
Predicates
bool	operator== (const CharmmNonBonded &charmm_non_bonded) 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 double	getElectrostaticEnergy () const throw ()
	Return the electrostatic energy.
virtual double	getVdwEnergy () const throw ()
	Return the Van-der-Waals energy.
virtual double	getSolvationEnergy () const throw ()
	Return the solvation 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) throw (Exception::TooManyErrors)
	Build a vector of non-bonded atom pairs with the vdw parameters.
Protected Attributes
double	electrostatic_energy_
double	vdw_energy_
double	solvation_energy_

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Detailed Description

Charmm NonBonded component.

This force field component implements the non-bonded interactions in the CHARMM force field: van-der-Waals interaction, electrostatics, and solvation (in EEF1 only).

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Constructor & Destructor Documentation

CharmmNonBonded::CharmmNonBonded (   )  throw ()

Default constructor.

CharmmNonBonded::CharmmNonBonded (  ForceField &  force_field  )  throw ()

Constructor.

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

Destructor.

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Member Function Documentation

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

Return the electrostatic energy.

virtual double CharmmNonBonded::getSolvationEnergy (   )  const throw () [virtual]

Return the solvation energy.

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

Return the Van-der-Waals energy.

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

Setup method. Reimplemented from ForceFieldComponent.

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

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

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

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