BALL::MMFF94StretchParameters Class Reference

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

Inheritance diagram for BALL::MMFF94StretchParameters:

Classes
struct	BondData
struct	EmpiricalBondData

Public Types
typedef HashMap< Position, BondData >	StretchMap
typedef HashMap< Position, EmpiricalBondData >	EmpiricalStretchMap

Public Member Functions
	MMFF94StretchParameters ()
	Default constructor. More...
virtual	~MMFF94StretchParameters ()
	Destructor. More...
const MMFF94StretchParameters &	operator= (const MMFF94StretchParameters &param)
	Assignment operator. More...
virtual void	clear ()
	Clear method. More...
bool	assignParameters (Position type1, Position type2, BondData &data) const
bool	readEmpiricalParameters (Parameters &p, const String &section)
const StretchMap &	getBondParameters () const
const EmpiricalStretchMap &	getEmpiricalParameters () 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)

Static Public Attributes
static double	radii []
static double	electronegatives []

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

Protected Attributes
StretchMap	parameters_
	standard parameters More...
StretchMap	buffered_parameters_
EmpiricalStretchMap	empirical_parameters_
Protected Attributes inherited from BALL::MMFF94ParametersBase
bool	is_initialized_
Size	number_expected_fields_
const MMFF94AtomTypeEquivalences *	equiv_

Detailed Description

MMFF94 parameters for bond stretching (see MMFFBOND.PAR)

Definition at line 186 of file MMFF94Parameters.h.

Member Typedef Documentation

typedef HashMap<Position, EmpiricalBondData> BALL::MMFF94StretchParameters::EmpiricalStretchMap

Definition at line 216 of file MMFF94Parameters.h.

typedef HashMap<Position, BondData> BALL::MMFF94StretchParameters::StretchMap

Definition at line 215 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

BALL::MMFF94StretchParameters::MMFF94StretchParameters

(

)

Default constructor.

virtual BALL::MMFF94StretchParameters::~MMFF94StretchParameters ( )

virtual

Destructor.

Member Function Documentation

bool BALL::MMFF94StretchParameters::assignParameters	(	Position	type1,
		Position	type2,
		BondData &	data
	)		const

virtual void BALL::MMFF94StretchParameters::clear ( )

virtual

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

const StretchMap& BALL::MMFF94StretchParameters::getBondParameters ( ) const

inline

Definition at line 241 of file MMFF94Parameters.h.

const EmpiricalStretchMap& BALL::MMFF94StretchParameters::getEmpiricalParameters ( ) const

inline

Definition at line 244 of file MMFF94Parameters.h.

const MMFF94StretchParameters& BALL::MMFF94StretchParameters::operator=

(

const MMFF94StretchParameters &

param

)

Assignment operator.

bool BALL::MMFF94StretchParameters::readEmpiricalParameters	(	Parameters &	p,
		const String &	section
	)

virtual bool BALL::MMFF94StretchParameters::setup_ ( const std::vector< std::vector< String > > &  )

protectedvirtual

Reimplemented from BALL::MMFF94ParametersBase.

Member Data Documentation

StretchMap BALL::MMFF94StretchParameters::buffered_parameters_

mutableprotected

Definition at line 255 of file MMFF94Parameters.h.

double BALL::MMFF94StretchParameters::electronegatives[]

static

Definition at line 247 of file MMFF94Parameters.h.

EmpiricalStretchMap BALL::MMFF94StretchParameters::empirical_parameters_

protected

Definition at line 256 of file MMFF94Parameters.h.

StretchMap BALL::MMFF94StretchParameters::parameters_

protected

standard parameters

Definition at line 254 of file MMFF94Parameters.h.

double BALL::MMFF94StretchParameters::radii[]

static

Definition at line 246 of file MMFF94Parameters.h.