BALL::MMFF94PlaneParameters Class Reference

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

Inheritance diagram for BALL::MMFF94PlaneParameters:

Public Types
typedef HashMap< String, double >	PlaneMap
	Map with the force constant. More...

Public Member Functions
	MMFF94PlaneParameters ()
	Default constructor. More...
virtual	~MMFF94PlaneParameters ()
	Destructor. More...
const MMFF94PlaneParameters &	operator= (const MMFF94PlaneParameters &param)
	Assignment operator. More...
virtual void	clear ()
	Clear method. More...
bool	assignParameters (Index at1, Index at2, Index at3, Index at4, double &v) 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 vector< vector< String > > &)
String	getIndex_ (Position atom_type1, Position atom_type2, Position atom_type3, Position atom_type4) const

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

Detailed Description

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

Definition at line 416 of file MMFF94Parameters.h.

Member Typedef Documentation

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

Map with the force constant.

Definition at line 422 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

BALL::MMFF94PlaneParameters::MMFF94PlaneParameters

(

)

Default constructor.

virtual BALL::MMFF94PlaneParameters::~MMFF94PlaneParameters ( )

virtual

Destructor.

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 > > &  )

protectedvirtual

Reimplemented from BALL::MMFF94ParametersBase.

Member Data Documentation

PlaneMap BALL::MMFF94PlaneParameters::buffered_parameters_

mutableprotected

Definition at line 451 of file MMFF94Parameters.h.

PlaneMap BALL::MMFF94PlaneParameters::parameters_

protected

parameters

Definition at line 450 of file MMFF94Parameters.h.