BALL  1.4.1
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BALL::MMFF94NonBonded Class Reference

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

Inheritance diagram for BALL::MMFF94NonBonded:
BALL::ForceFieldComponent

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 MMFF94NonBondedoperator= (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::PairVectorgetAtomPairs () 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 ()
ForceFieldgetForceField () 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
ForceFieldforce_field_
double energy_

Private Attributes

ForceField::PairVector atom_pair_vector_
vector< NonBondedPairDatanon_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.