BALL::MMFF94StretchBendParameters Class Reference

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

Inheritance diagram for BALL::MMFF94StretchBendParameters:

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

Public Member Functions
	MMFF94StretchBendParameters ()
	Default constructor. More...
virtual	~MMFF94StretchBendParameters ()
	Destructor. More...
const MMFF94StretchBendParameters &	operator= (const MMFF94StretchBendParameters &param)
	Assignment operator. More...
virtual void	clear ()
	Clear method. More...
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 More...
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 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 More...
StretchBendMap	buffered_parameters_
StretchBendMap	parameters_by_row_
Protected Attributes inherited from BALL::MMFF94ParametersBase
bool	is_initialized_
Size	number_expected_fields_
const MMFF94AtomTypeEquivalences *	equiv_

Detailed Description

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

Definition at line 311 of file MMFF94Parameters.h.

Member Typedef Documentation

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

Map with the force constant and reference angle.

Definition at line 317 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

BALL::MMFF94StretchBendParameters::MMFF94StretchBendParameters

(

)

Default constructor.

virtual BALL::MMFF94StretchBendParameters::~MMFF94StretchBendParameters ( )

virtual

Destructor.

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

protectedvirtual

Reimplemented from BALL::MMFF94ParametersBase.

Member Data Documentation

StretchBendMap BALL::MMFF94StretchBendParameters::buffered_parameters_

mutableprotected

Definition at line 356 of file MMFF94Parameters.h.

StretchBendMap BALL::MMFF94StretchBendParameters::parameters_

protected

parameters

Definition at line 355 of file MMFF94Parameters.h.

StretchBendMap BALL::MMFF94StretchBendParameters::parameters_by_row_

protected

Definition at line 357 of file MMFF94Parameters.h.