BALL::MMFF94NonBonded Class Reference

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

Inheritance diagram for BALL::MMFF94NonBonded:

Classes
struct	NonBondedPairData

Public Member Functions
	MMFF94NonBonded ()
	Default constructor. More...
	MMFF94NonBonded (ForceField &force_field)
	Constructor. More...
	MMFF94NonBonded (const MMFF94NonBonded &MMFF94_non_bonded)
	Copy constructor. More...
virtual	~MMFF94NonBonded ()
	Destructor. More...
const MMFF94NonBonded &	operator= (const MMFF94NonBonded &anb)
	Assignment operator. More...
virtual void	clear ()
	Clear method. More...
bool	operator== (const MMFF94NonBonded &anb)
	Equality operator. More...
virtual bool	setup () throw (Exception::TooManyErrors)
	Setup method. More...
virtual double	updateEnergy ()
	Calculates and returns the component's energy. More...
virtual void	updateForces ()
	Calculates and returns the component's forces. More...
virtual void	update () throw (Exception::TooManyErrors)
virtual MolmecSupport::PairListAlgorithmType	determineMethodOfAtomPairGeneration ()
	Computes the most efficient way to calculate the non-bonded atom pairs. More...
const ForceField::PairVector &	getAtomPairs () const
const vector< NonBondedPairData > &	getNonBondedData () const
double	getVDWEnergy () const
double	getESEnergy () const
Public Member Functions inherited from BALL::ForceFieldComponent
	ForceFieldComponent ()
	ForceFieldComponent (ForceField &force_field)
	ForceFieldComponent (const ForceFieldComponent &force_field_component)
virtual	~ForceFieldComponent ()
ForceField *	getForceField () const
void	setForceField (ForceField &force_field)
void	setName (const String &name)
String	getName () const
bool	isEnabled () const
void	setEnabled (bool state)
virtual double	getEnergy () const

Protected Attributes
double	es_energy_
double	vdw_energy_
Protected Attributes inherited from BALL::ForceFieldComponent
ForceField *	force_field_
double	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.

Member Data Documentation

MolmecSupport::PairListAlgorithmType BALL::MMFF94NonBonded::algorithm_type_

private

Definition at line 140 of file MMFF94NonBonded.h.

ForceField::PairVector BALL::MMFF94NonBonded::atom_pair_vector_

private

Definition at line 138 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::cut_off_

private

Definition at line 141 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::dc_

private

Definition at line 146 of file MMFF94NonBonded.h.

bool BALL::MMFF94NonBonded::enable_es_switch_

private

Definition at line 151 of file MMFF94NonBonded.h.

bool BALL::MMFF94NonBonded::enable_vdw_switch_

private

Definition at line 152 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_ac_

private

Definition at line 153 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_bc_

private

Definition at line 153 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_cc_

private

Definition at line 153 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_con_

private

Definition at line 153 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_const_

private

Definition at line 153 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_constr_

private

Definition at line 153 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_cover3_

private

Definition at line 153 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_cut_off_

private

Definition at line 143 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_cut_on_

private

Definition at line 143 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_d_off2_

private

Definition at line 153 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_d_off_

private

Definition at line 153 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_d_on2_

private

Definition at line 153 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_d_on_

private

Definition at line 153 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_dc_

private

Definition at line 153 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_denom_

private

Definition at line 153 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_dover5_

private

Definition at line 153 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_eadd_

private

Definition at line 153 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_eaddr_

private

Definition at line 153 of file MMFF94NonBonded.h.

bool BALL::MMFF94NonBonded::es_enabled_

private

Definition at line 149 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::es_energy_

protected

Definition at line 127 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::n_

private

Definition at line 148 of file MMFF94NonBonded.h.

vector<NonBondedPairData> BALL::MMFF94NonBonded::non_bonded_data_

private

Definition at line 139 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::vdw_cut_off_

private

Definition at line 142 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::vdw_cut_on_

private

Definition at line 142 of file MMFF94NonBonded.h.

bool BALL::MMFF94NonBonded::vdw_enabled_

private

Definition at line 150 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::vdw_energy_

protected

Definition at line 130 of file MMFF94NonBonded.h.

MMFF94VDWParameters BALL::MMFF94NonBonded::vdw_parameters_

private

Definition at line 144 of file MMFF94NonBonded.h.