BALL::MMFF94PlaneParameters Class Reference

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

Inheritance diagram for BALL::MMFF94PlaneParameters:
BALL::MMFF94ParametersBase

List of all members.

Public Types

typedef HashMap< String, doublePlaneMap
 Map with the force constant.

Public Member Functions

 MMFF94PlaneParameters ()
 Default constructor.
virtual ~MMFF94PlaneParameters ()
 Destructor.
const MMFF94PlaneParametersoperator= (const MMFF94PlaneParameters &param)
 Assignment operator.
virtual void clear ()
 Clear method.
bool assignParameters (Index at1, Index at2, Index at3, Index at4, double &v) const

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
PlaneMap buffered_parameters_

Detailed Description

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


Member Typedef Documentation

Map with the force constant.


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 > > &  ) [protected, virtual]

Reimplemented from BALL::MMFF94ParametersBase.


Member Data Documentation