BALL::MMFF94StretchParameters Class Reference
[MMFF94 Force Field.]

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

Inheritance diagram for BALL::MMFF94StretchParameters:

List of all members.

Classes
struct	BondData
struct	EmpiricalBondData
Public Types
typedef HashMap< Position, BondData >	StretchMap
typedef HashMap< Position, EmpiricalBondData >	EmpiricalStretchMap
Public Member Functions
	MMFF94StretchParameters ()
	Default constructor.
virtual	~MMFF94StretchParameters ()
	Destructor.
const MMFF94StretchParameters &	operator= (const MMFF94StretchParameters &param)
	Assignment operator.
virtual void	clear ()
	Clear method.
bool	assignParameters (Position type1, Position type2, BondData &data) const
bool	readEmpiricalParameters (Parameters &p, const String &section)
const StretchMap &	getBondParameters () const
const EmpiricalStretchMap &	getEmpiricalParameters () const
Static Public Attributes
static double	radii []
static double	electronegatives []
Protected Member Functions
virtual bool	setup_ (const vector< vector< String > > &)
Protected Attributes
StretchMap	parameters_
	standard parameters
StretchMap	buffered_parameters_
EmpiricalStretchMap	empirical_parameters_

---

Detailed Description

MMFF94 parameters for bond stretching (see MMFFBOND.PAR)

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Member Typedef Documentation

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

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

---

Constructor & Destructor Documentation

BALL::MMFF94StretchParameters::MMFF94StretchParameters

(

)

Default constructor.

virtual BALL::MMFF94StretchParameters::~MMFF94StretchParameters

(

)

[virtual]

Destructor.

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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]

const EmpiricalStretchMap& BALL::MMFF94StretchParameters::getEmpiricalParameters

(

)

const [inline]

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 vector< vector< String > > &

)

[protected, virtual]

Reimplemented from BALL::MMFF94ParametersBase.

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Member Data Documentation

StretchMap BALL::MMFF94StretchParameters::buffered_parameters_ [mutable, protected]

double BALL::MMFF94StretchParameters::electronegatives[] [static]

EmpiricalStretchMap BALL::MMFF94StretchParameters::empirical_parameters_ [protected]

StretchMap BALL::MMFF94StretchParameters::parameters_ [protected]

standard parameters

double BALL::MMFF94StretchParameters::radii[] [static]