BALL::MMFF94PlaneParameters Class Reference
[MMFF94 Force Field.]

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

Inheritance diagram for BALL::MMFF94PlaneParameters:

[legend]

List of all members.

Public Types
typedef HashMap< String, double >	PlaneMap
	Map with the force constant.
Public Member Functions
	MMFF94PlaneParameters ()
	Default constructor.
virtual	~MMFF94PlaneParameters ()
	Destructor.
const MMFF94PlaneParameters &	operator= (const MMFF94PlaneParameters &param)
	Assignment operator.
virtual void	clear ()
	Clear method.
bool	assignParameters (Index at1, Index at2, Index at3, Index at4, double &v) const
Protected Member Functions
virtual bool	setup_ (const vector< vector< String > > &)
String	getIndex_ (Position atom_type1, Position atom_type2, Position atom_type3, Position atom_type4) const
Protected Attributes
PlaneMap	parameters_
	parameters
PlaneMap	buffered_parameters_

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Detailed Description

MMFF94 parameters for out of plane bending (see MMFFOOR.PAR)

Definition at line 416 of file MMFF94Parameters.h.

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Member Typedef Documentation

typedef HashMap<String, double> BALL::MMFF94PlaneParameters::PlaneMap

Map with the force constant.

Definition at line 422 of file MMFF94Parameters.h.

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Constructor & Destructor Documentation

BALL::MMFF94PlaneParameters::MMFF94PlaneParameters

(

)

Default constructor.

virtual BALL::MMFF94PlaneParameters::~MMFF94PlaneParameters

(

)

[virtual]

Destructor.

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Member Function Documentation

bool BALL::MMFF94PlaneParameters::assignParameters	(	Index	at1,
		Index	at2,
		Index	at3,
		Index	at4,
		double &	v
	)			const

virtual void BALL::MMFF94PlaneParameters::clear

(

)

[virtual]

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

String BALL::MMFF94PlaneParameters::getIndex_	(	Position	atom_type1,
		Position	atom_type2,
		Position	atom_type3,
		Position	atom_type4
	)			const [protected]

const MMFF94PlaneParameters& BALL::MMFF94PlaneParameters::operator=

(

const MMFF94PlaneParameters &

param

)

Assignment operator.

virtual bool BALL::MMFF94PlaneParameters::setup_

(

const vector< vector< String > > &

)

[protected, virtual]

Reimplemented from BALL::MMFF94ParametersBase.

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Member Data Documentation

PlaneMap BALL::MMFF94PlaneParameters::buffered_parameters_ [mutable, protected]

Definition at line 451 of file MMFF94Parameters.h.

PlaneMap BALL::MMFF94PlaneParameters::parameters_ [protected]

parameters

Definition at line 450 of file MMFF94Parameters.h.