BALL::MMFF94NonBonded Class Reference
[MMFF94 Force Field.]

#include <BALL/MOLMEC/MMFF94/MMFF94NonBonded.h>

Inheritance diagram for BALL::MMFF94NonBonded:

Classes
struct	NonBondedPairData
Public Member Functions
	MMFF94NonBonded ()
	Default constructor.
	MMFF94NonBonded (ForceField &force_field)
	Constructor.
	MMFF94NonBonded (const MMFF94NonBonded &MMFF94_non_bonded)
	Copy constructor.
virtual	~MMFF94NonBonded ()
	Destructor.
const MMFF94NonBonded &	operator= (const MMFF94NonBonded &anb)
	Assignment operator.
virtual void	clear ()
	Clear method.
bool	operator== (const MMFF94NonBonded &anb)
	Equality operator.
virtual bool	setup () throw (Exception::TooManyErrors)
	Setup method.
virtual double	updateEnergy ()
	Calculates and returns the component's energy.
virtual void	updateForces ()
	Calculates and returns the component's forces.
virtual void	update () throw (Exception::TooManyErrors)
virtual MolmecSupport::PairListAlgorithmType	determineMethodOfAtomPairGeneration ()
	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_
Private Attributes
ForceField::PairVector	atom_pair_vector_
vector< NonBondedPairData >	non_bonded_data_
MolmecSupport::PairListAlgorithmType	algorithm_type_
double	cut_off_
double	vdw_cut_on_
double	vdw_cut_off_
double	es_cut_on_
double	es_cut_off_
MMFF94VDWParameters	vdw_parameters_
double	dc_
double	n_
bool	es_enabled_
bool	vdw_enabled_
bool	enable_es_switch_
bool	enable_vdw_switch_
double	es_d_on2_
double	es_d_off2_
double	es_d_on_
double	es_d_off_
double	es_ac_
double	es_bc_
double	es_cc_
double	es_dc_
double	es_denom_
double	es_con_
double	es_cover3_
double	es_dover5_
double	es_eadd_
double	es_eaddr_
double	es_const_
double	es_constr_

Detailed Description

MMFF94 NonBonded (VdW + Electrostatic) component

Definition at line 31 of file MMFF94NonBonded.h.

Constructor & Destructor Documentation

BALL::MMFF94NonBonded::MMFF94NonBonded ( )

Default constructor.

BALL::MMFF94NonBonded::MMFF94NonBonded ( ForceField & force_field )

Constructor.

BALL::MMFF94NonBonded::MMFF94NonBonded ( const MMFF94NonBonded & MMFF94_non_bonded )

Copy constructor.

virtual BALL::MMFF94NonBonded::~MMFF94NonBonded ( ) [virtual]

Destructor.

Member Function Documentation

virtual void BALL::MMFF94NonBonded::clear ( ) [virtual]

Clear method.

virtual MolmecSupport::PairListAlgorithmType BALL::MMFF94NonBonded::determineMethodOfAtomPairGeneration ( ) [virtual]

Computes the most efficient way to calculate the non-bonded atom pairs.

const ForceField::PairVector& BALL::MMFF94NonBonded::getAtomPairs ( ) const [inline]

Definition at line 113 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::getESEnergy ( ) const

const vector<NonBondedPairData>& BALL::MMFF94NonBonded::getNonBondedData ( ) const [inline]

Definition at line 116 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::getVDWEnergy ( ) const

const MMFF94NonBonded& BALL::MMFF94NonBonded::operator= ( const MMFF94NonBonded & anb )

Assignment operator.

bool BALL::MMFF94NonBonded::operator== ( const MMFF94NonBonded & anb )

Equality operator.

virtual bool BALL::MMFF94NonBonded::setup ( ) throw (Exception::TooManyErrors) [virtual]

Setup method.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::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 BALL::ForceFieldComponent.

virtual double BALL::MMFF94NonBonded::updateEnergy ( ) [virtual]

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::MMFF94NonBonded::updateForces ( ) [virtual]

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.