MMFF94NonBonded Class Reference
[MMFF94 Force Field.]

MMFF94 NonBonded (VdW + Electrostatic) component. More...

#include <MMFF94NonBonded.h>

Inheritance diagram for MMFF94NonBonded:

List of all members.

Public Member Functions
	MMFF94NonBonded () throw ()
	Default constructor.
	MMFF94NonBonded (ForceField &force_field) throw ()
	Constructor.
	MMFF94NonBonded (const MMFF94NonBonded &MMFF94_non_bonded) throw ()
	Copy constructor.
virtual	~MMFF94NonBonded () throw ()
	Destructor.
const MMFF94NonBonded &	operator= (const MMFF94NonBonded &anb) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear method.
bool	operator== (const MMFF94NonBonded &anb) throw ()
	Equality operator.
virtual bool	setup () throw (Exception::TooManyErrors)
	Setup method.
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 MolmecSupport::PairListAlgorithmType	determineMethodOfAtomPairGeneration () throw ()
	Computes the most efficient way to calculate the non-bonded atom pairs.
const ForceField::PairVector &	getAtomPairs () const
const vector< NonBondedPairData > &	getNonBondedData () const
double	getVDWEnergy () const
double	getESEnergy () const
Protected Attributes
double	es_energy_
double	vdw_energy_

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Detailed Description

MMFF94 NonBonded (VdW + Electrostatic) component.

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Member Function Documentation

virtual void MMFF94NonBonded::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.