BALL::MMFF94BendParameters Class Reference
[MMFF94 Force Field.]

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

Inheritance diagram for BALL::MMFF94BendParameters:

List of all members.

Public Types
typedef HashMap< Position, pair< double, double > >	BendMap
	Map with the force constant and reference angle.
Public Member Functions
	MMFF94BendParameters ()
	Default constructor.
virtual	~MMFF94BendParameters ()
	Destructor.
const MMFF94BendParameters &	operator= (const MMFF94BendParameters &param)
	Assignment operator.
virtual void	clear ()
	Clear method.
bool	assignParameters (Position bend_type, Position atom_type1, Position atom_type2, Position atom_type3, double &ka, double &angle) const
Protected Member Functions
virtual bool	setup_ (const vector< vector< String > > &)
Position	getIndex_ (Position bend_type, Position atom_type1, Position atom_type2, Position atom_type3) const
Protected Attributes
BendMap	parameters_
	parameters
BendMap	buffered_parameters_

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Detailed Description

MMFF94 parameters for bond bending (see MMFFANG.PAR)

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Member Typedef Documentation

typedef HashMap<Position, pair<double, double> > BALL::MMFF94BendParameters::BendMap

Map with the force constant and reference angle.

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Constructor & Destructor Documentation

BALL::MMFF94BendParameters::MMFF94BendParameters

(

)

Default constructor.

virtual BALL::MMFF94BendParameters::~MMFF94BendParameters

(

)

[virtual]

Destructor.

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Member Function Documentation

bool BALL::MMFF94BendParameters::assignParameters	(	Position	bend_type,
		Position	atom_type1,
		Position	atom_type2,
		Position	atom_type3,
		double &	ka,
		double &	angle
	)			const

virtual void BALL::MMFF94BendParameters::clear

(

)

[virtual]

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

Position BALL::MMFF94BendParameters::getIndex_	(	Position	bend_type,
		Position	atom_type1,
		Position	atom_type2,
		Position	atom_type3
	)			const [protected]

const MMFF94BendParameters& BALL::MMFF94BendParameters::operator=

(

const MMFF94BendParameters &

param

)

Assignment operator.

virtual bool BALL::MMFF94BendParameters::setup_

(

const vector< vector< String > > &

)

[protected, virtual]

Reimplemented from BALL::MMFF94ParametersBase.

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Member Data Documentation

BendMap BALL::MMFF94BendParameters::buffered_parameters_ [mutable, protected]

BendMap BALL::MMFF94BendParameters::parameters_ [protected]

parameters