BALL::MMFF94BendParameters Class Reference

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

Inheritance diagram for BALL::MMFF94BendParameters:

Public Types
typedef HashMap< Position, std::pair< double, double > >	BendMap
	Map with the force constant and reference angle. More...

Public Member Functions
	MMFF94BendParameters ()
	Default constructor. More...
virtual	~MMFF94BendParameters ()
	Destructor. More...
const MMFF94BendParameters &	operator= (const MMFF94BendParameters &param)
	Assignment operator. More...
virtual void	clear ()
	Clear method. More...
bool	assignParameters (Position bend_type, Position atom_type1, Position atom_type2, Position atom_type3, double &ka, double &angle) const
Public Member Functions inherited from BALL::MMFF94ParametersBase
	MMFF94ParametersBase ()
	Default constructor. More...
virtual	~MMFF94ParametersBase ()
	Destructor. More...
const MMFF94ParametersBase &	operator= (const MMFF94ParametersBase &)
	Assignment operator. More...
bool	isInitialized ()
bool	readParameters (Parameters &p, const String &section) throw (Exception::FileNotFound)
void	setEquivalences (const MMFF94AtomTypeEquivalences &equi)

Protected Member Functions
virtual bool	setup_ (const std::vector< std::vector< String > > &)
Position	getIndex_ (Position bend_type, Position atom_type1, Position atom_type2, Position atom_type3) const

Protected Attributes
BendMap	parameters_
	parameters More...
BendMap	buffered_parameters_
Protected Attributes inherited from BALL::MMFF94ParametersBase
bool	is_initialized_
Size	number_expected_fields_
const MMFF94AtomTypeEquivalences *	equiv_

Detailed Description

MMFF94 parameters for bond bending (see MMFFANG.PAR)

Definition at line 264 of file MMFF94Parameters.h.

Member Typedef Documentation

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

Map with the force constant and reference angle.

Definition at line 270 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

BALL::MMFF94BendParameters::MMFF94BendParameters

(

)

Default constructor.

virtual BALL::MMFF94BendParameters::~MMFF94BendParameters ( )

virtual

Destructor.

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 std::vector< std::vector< String > > &  )

protectedvirtual

Reimplemented from BALL::MMFF94ParametersBase.

Member Data Documentation

BendMap BALL::MMFF94BendParameters::buffered_parameters_

mutableprotected

Definition at line 301 of file MMFF94Parameters.h.

BendMap BALL::MMFF94BendParameters::parameters_

protected

parameters

Definition at line 300 of file MMFF94Parameters.h.