BALL::MMFF94TorsionParameters Class Reference

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

Inheritance diagram for BALL::MMFF94TorsionParameters:

Public Types
typedef HashMap< String, std::vector< double > >	TorsionsMap
	Map with the force constant and reference angle. More...

Public Member Functions
	MMFF94TorsionParameters ()
	Default constructor. More...
virtual	~MMFF94TorsionParameters ()
	Destructor. More...
const MMFF94TorsionParameters &	operator= (const MMFF94TorsionParameters &param)
	Assignment operator. More...
virtual void	clear ()
	Clear method. More...
bool	assignParameters (Position type_index, Index at1, Index at2, Index at3, Index at4, double &v1, double &v2, double &v3) 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 > > &)
String	getIndex_ (Position type, Position atom_type1, Position atom_type2, Position atom_type3, Position atom_type4) const

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

Static Protected Attributes
static Position	ic_ [5]
static Position	lc_ [5]

Detailed Description

MMFF94 parameters for torsions (see MMFFTOR.PAR)

Definition at line 366 of file MMFF94Parameters.h.

Member Typedef Documentation

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

Map with the force constant and reference angle.

Definition at line 372 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

BALL::MMFF94TorsionParameters::MMFF94TorsionParameters

(

)

Default constructor.

virtual BALL::MMFF94TorsionParameters::~MMFF94TorsionParameters ( )

virtual

Destructor.

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

protectedvirtual

Reimplemented from BALL::MMFF94ParametersBase.

Member Data Documentation

TorsionsMap BALL::MMFF94TorsionParameters::buffered_parameters_

mutableprotected

Definition at line 403 of file MMFF94Parameters.h.

Position BALL::MMFF94TorsionParameters::ic_[5]

staticprotected

Definition at line 404 of file MMFF94Parameters.h.

Position BALL::MMFF94TorsionParameters::lc_[5]

staticprotected

Definition at line 405 of file MMFF94Parameters.h.

TorsionsMap BALL::MMFF94TorsionParameters::parameters_

protected

parameters

Definition at line 402 of file MMFF94Parameters.h.