BALL::MMFF94TorsionParameters Class Reference
[MMFF94 Force Field.]

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

Inheritance diagram for BALL::MMFF94TorsionParameters:

[legend]

List of all members.

Public Types
typedef HashMap< String, vector< double > >	TorsionsMap
	Map with the force constant and reference angle.
Public Member Functions
	MMFF94TorsionParameters ()
	Default constructor.
virtual	~MMFF94TorsionParameters ()
	Destructor.
const MMFF94TorsionParameters &	operator= (const MMFF94TorsionParameters &param)
	Assignment operator.
virtual void	clear ()
	Clear method.
bool	assignParameters (Position type_index, Index at1, Index at2, Index at3, Index at4, double &v1, double &v2, double &v3) const
Protected Member Functions
virtual bool	setup_ (const vector< vector< String > > &)
String	getIndex_ (Position type, Position atom_type1, Position atom_type2, Position atom_type3, Position atom_type4) const
Protected Attributes
TorsionsMap	parameters_
	parameters
TorsionsMap	buffered_parameters_
Static Protected Attributes
static Position	ic_ [5]
static Position	lc_ [5]

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Detailed Description

MMFF94 parameters for torsions (see MMFFTOR.PAR)

Definition at line 368 of file MMFF94Parameters.h.

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Member Typedef Documentation

typedef HashMap<String, vector<double> > BALL::MMFF94TorsionParameters::TorsionsMap

Map with the force constant and reference angle.

Definition at line 374 of file MMFF94Parameters.h.

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Constructor & Destructor Documentation

BALL::MMFF94TorsionParameters::MMFF94TorsionParameters

(

)

Default constructor.

virtual BALL::MMFF94TorsionParameters::~MMFF94TorsionParameters

(

)

[virtual]

Destructor.

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Member Function Documentation

bool BALL::MMFF94TorsionParameters::assignParameters	(	Position	type_index,
		Index	at1,
		Index	at2,
		Index	at3,
		Index	at4,
		double &	v1,
		double &	v2,
		double &	v3
	)			const

virtual void BALL::MMFF94TorsionParameters::clear

(

)

[virtual]

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

String BALL::MMFF94TorsionParameters::getIndex_	(	Position	type,
		Position	atom_type1,
		Position	atom_type2,
		Position	atom_type3,
		Position	atom_type4
	)			const [protected]

const MMFF94TorsionParameters& BALL::MMFF94TorsionParameters::operator=

(

const MMFF94TorsionParameters &

param

)

Assignment operator.

virtual bool BALL::MMFF94TorsionParameters::setup_

(

const vector< vector< String > > &

)

[protected, virtual]

Reimplemented from BALL::MMFF94ParametersBase.

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Member Data Documentation

TorsionsMap BALL::MMFF94TorsionParameters::buffered_parameters_ [mutable, protected]

Definition at line 405 of file MMFF94Parameters.h.

Position BALL::MMFF94TorsionParameters::ic_[5] [static, protected]

Definition at line 406 of file MMFF94Parameters.h.

Position BALL::MMFF94TorsionParameters::lc_[5] [static, protected]

Definition at line 407 of file MMFF94Parameters.h.

TorsionsMap BALL::MMFF94TorsionParameters::parameters_ [protected]

parameters

Definition at line 404 of file MMFF94Parameters.h.