BALL::MMFF94VDWParameters Class Reference

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

Inheritance diagram for BALL::MMFF94VDWParameters:

Classes
struct	VDWEntry

Public Member Functions
	MMFF94VDWParameters ()
	Default constructor. More...
virtual	~MMFF94VDWParameters ()
	Destructor. More...
const MMFF94VDWParameters &	operator= (const MMFF94VDWParameters &param)
	Assignment operator. More...
virtual void	clear ()
	Clear method. More...
double	getR (Position atom_type) const
const VDWEntry &	getParameters (Index at) const
	Retrieve vdW parameters for a single atom type. More...
bool	assignParameters (Position at1, Position at2, double &rij, double &rij_7_, double &eij) const
Public Member Functions inherited from BALL::MMFF94ParametersBase
	MMFF94ParametersBase ()
	Default constructor. More...
virtual	~MMFF94ParametersBase ()
	Destructor. More...
const MMFF94ParametersBase &	operator= (const MMFF94ParametersBase &)
	Assignment operator. More...
bool	isInitialized ()
bool	readParameters (Parameters &p, const String &section) throw (Exception::FileNotFound)
void	setEquivalences (const MMFF94AtomTypeEquivalences &equi)

Protected Member Functions
virtual bool	setup_ (const std::vector< std::vector< String > > &)

Protected Attributes
std::vector< VDWEntry >	parameters_
	parameters More...
std::vector< double >	rs_
std::vector< double >	rij_
std::vector< double >	rij_7_
std::vector< double >	eij_
std::vector< bool >	calculated_
Protected Attributes inherited from BALL::MMFF94ParametersBase
bool	is_initialized_
Size	number_expected_fields_
const MMFF94AtomTypeEquivalences *	equiv_

Detailed Description

MMFF94 parameters for VDW (see MMFFVDW.PAR)

Definition at line 458 of file MMFF94Parameters.h.

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 std::vector< std::vector< String > > &  )

protectedvirtual

Reimplemented from BALL::MMFF94ParametersBase.

Member Data Documentation

std::vector<bool> BALL::MMFF94VDWParameters::calculated_

mutableprotected

Definition at line 515 of file MMFF94Parameters.h.

std::vector<double> BALL::MMFF94VDWParameters::eij_

mutableprotected

Definition at line 513 of file MMFF94Parameters.h.

std::vector<VDWEntry> BALL::MMFF94VDWParameters::parameters_

protected

parameters

Definition at line 503 of file MMFF94Parameters.h.

std::vector<double> BALL::MMFF94VDWParameters::rij_

mutableprotected

Definition at line 509 of file MMFF94Parameters.h.

std::vector<double> BALL::MMFF94VDWParameters::rij_7_

mutableprotected

Definition at line 511 of file MMFF94Parameters.h.

std::vector<double> BALL::MMFF94VDWParameters::rs_

mutableprotected

Definition at line 506 of file MMFF94Parameters.h.