BALL::MMFF94StretchBendParameters Class Reference
[MMFF94 Force Field.]

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

Inheritance diagram for BALL::MMFF94StretchBendParameters:

[legend]

List of all members.

Public Types
typedef HashMap< Position, pair< double, double > >	StretchBendMap
	Map with the force constant and reference angle.
Public Member Functions
	MMFF94StretchBendParameters ()
	Default constructor.
virtual	~MMFF94StretchBendParameters ()
	Destructor.
const MMFF94StretchBendParameters &	operator= (const MMFF94StretchBendParameters &param)
	Assignment operator.
virtual void	clear ()
	Clear method.
bool	assignParameters (Position stretch_bend_type, const Atom &atom1, const Atom &atom2, const Atom &atom3, double &kba_ijk, double &kba_kji) const
bool	readEmpiricalParameters (Parameters &p, const String &section) throw (Exception::FileNotFound)
	read parameters for stretch-bends and for assignment by periodic table row
Protected Member Functions
virtual bool	setup_ (const vector< vector< String > > &)
Position	getIndex_ (Position stretch_bend_type, Position atom_type1, Position atom_type2, Position atom_type3) const
Position	getIndexByRow_ (Position r1, Position r2, Position r3) const
Protected Attributes
StretchBendMap	parameters_
	parameters
StretchBendMap	buffered_parameters_
StretchBendMap	parameters_by_row_

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Detailed Description

MMFF94 parameters for stretch-bend interactions (see MMFFSTBN.PAR)

Definition at line 313 of file MMFF94Parameters.h.

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Member Typedef Documentation

typedef HashMap<Position, pair<double, double> > BALL::MMFF94StretchBendParameters::StretchBendMap

Map with the force constant and reference angle.

Definition at line 319 of file MMFF94Parameters.h.

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Constructor & Destructor Documentation

BALL::MMFF94StretchBendParameters::MMFF94StretchBendParameters

(

)

Default constructor.

virtual BALL::MMFF94StretchBendParameters::~MMFF94StretchBendParameters

(

)

[virtual]

Destructor.

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Member Function Documentation

bool BALL::MMFF94StretchBendParameters::assignParameters	(	Position	stretch_bend_type,
		const Atom &	atom1,
		const Atom &	atom2,
		const Atom &	atom3,
		double &	kba_ijk,
		double &	kba_kji
	)			const

virtual void BALL::MMFF94StretchBendParameters::clear

(

)

[virtual]

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

Position BALL::MMFF94StretchBendParameters::getIndex_	(	Position	stretch_bend_type,
		Position	atom_type1,
		Position	atom_type2,
		Position	atom_type3
	)			const [protected]

Position BALL::MMFF94StretchBendParameters::getIndexByRow_	(	Position	r1,
		Position	r2,
		Position	r3
	)			const [protected]

const MMFF94StretchBendParameters& BALL::MMFF94StretchBendParameters::operator=

(

const MMFF94StretchBendParameters &

param

)

Assignment operator.

bool BALL::MMFF94StretchBendParameters::readEmpiricalParameters	(	Parameters &	p,
		const String &	section
	)			throw (Exception::FileNotFound)

read parameters for stretch-bends and for assignment by periodic table row

virtual bool BALL::MMFF94StretchBendParameters::setup_

(

const vector< vector< String > > &

)

[protected, virtual]

Reimplemented from BALL::MMFF94ParametersBase.

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Member Data Documentation

StretchBendMap BALL::MMFF94StretchBendParameters::buffered_parameters_ [mutable, protected]

Definition at line 358 of file MMFF94Parameters.h.

StretchBendMap BALL::MMFF94StretchBendParameters::parameters_ [protected]

parameters

Definition at line 357 of file MMFF94Parameters.h.

StretchBendMap BALL::MMFF94StretchBendParameters::parameters_by_row_ [protected]

Definition at line 359 of file MMFF94Parameters.h.