BALL::MMFF94VDWParameters Class Reference
[MMFF94 Force Field.]

#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>

Inheritance diagram for BALL::MMFF94VDWParameters:

List of all members.

Classes
struct	VDWEntry
Public Member Functions
	MMFF94VDWParameters ()
	Default constructor.
virtual	~MMFF94VDWParameters ()
	Destructor.
const MMFF94VDWParameters &	operator= (const MMFF94VDWParameters &param)
	Assignment operator.
virtual void	clear ()
	Clear method.
double	getR (Position atom_type) const
const VDWEntry &	getParameters (Index at) const
	Retrieve vdW parameters for a single atom type.
bool	assignParameters (Position at1, Position at2, double &rij, double &rij_7_, double &eij) const
Protected Member Functions
virtual bool	setup_ (const vector< vector< String > > &)
Protected Attributes
vector< VDWEntry >	parameters_
	parameters
vector< double >	rs_
vector< double >	rij_
vector< double >	rij_7_
vector< double >	eij_
vector< bool >	calculated_

---

Detailed Description

MMFF94 parameters for VDW (see MMFFVDW.PAR)

---

Constructor & Destructor Documentation

BALL::MMFF94VDWParameters::MMFF94VDWParameters

(

)

Default constructor.

virtual BALL::MMFF94VDWParameters::~MMFF94VDWParameters

(

)

[virtual]

Destructor.

---

Member Function Documentation

bool BALL::MMFF94VDWParameters::assignParameters	(	Position	at1,
		Position	at2,
		double &	rij,
		double &	rij_7_,
		double &	eij
	)			const

virtual void BALL::MMFF94VDWParameters::clear

(

)

[virtual]

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

const VDWEntry& BALL::MMFF94VDWParameters::getParameters

(

Index

at

)

const

Retrieve vdW parameters for a single atom type.

double BALL::MMFF94VDWParameters::getR

(

Position

atom_type

)

const

const MMFF94VDWParameters& BALL::MMFF94VDWParameters::operator=

(

const MMFF94VDWParameters &

param

)

Assignment operator.

virtual bool BALL::MMFF94VDWParameters::setup_

(

const vector< vector< String > > &

)

[protected, virtual]

Reimplemented from BALL::MMFF94ParametersBase.

---

Member Data Documentation

vector<bool> BALL::MMFF94VDWParameters::calculated_ [mutable, protected]

vector<double> BALL::MMFF94VDWParameters::eij_ [mutable, protected]

vector<VDWEntry> BALL::MMFF94VDWParameters::parameters_ [protected]

parameters

vector<double> BALL::MMFF94VDWParameters::rij_ [mutable, protected]

vector<double> BALL::MMFF94VDWParameters::rij_7_ [mutable, protected]

vector<double> BALL::MMFF94VDWParameters::rs_ [mutable, protected]