BALL  1.4.79
Public Types | Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
BALL::MMFF94BendParameters Class Reference

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

Inheritance diagram for BALL::MMFF94BendParameters:
BALL::MMFF94ParametersBase

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 MMFF94BendParametersoperator= (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 MMFF94ParametersBaseoperator= (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 MMFF94AtomTypeEquivalencesequiv_
 

Detailed Description

MMFF94 parameters for bond bending (see MMFFANG.PAR)

Definition at line 264 of file MMFF94Parameters.h.

Member Typedef Documentation

◆ BendMap

Map with the force constant and reference angle.

Definition at line 270 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

◆ MMFF94BendParameters()

BALL::MMFF94BendParameters::MMFF94BendParameters ( )

Default constructor.

◆ ~MMFF94BendParameters()

virtual BALL::MMFF94BendParameters::~MMFF94BendParameters ( )
virtual

Destructor.

Member Function Documentation

◆ assignParameters()

bool BALL::MMFF94BendParameters::assignParameters ( Position  bend_type,
Position  atom_type1,
Position  atom_type2,
Position  atom_type3,
double ka,
double angle 
) const

◆ clear()

virtual void BALL::MMFF94BendParameters::clear ( )
virtual

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

◆ getIndex_()

Position BALL::MMFF94BendParameters::getIndex_ ( Position  bend_type,
Position  atom_type1,
Position  atom_type2,
Position  atom_type3 
) const
protected

◆ operator=()

const MMFF94BendParameters& BALL::MMFF94BendParameters::operator= ( const MMFF94BendParameters param)

Assignment operator.

◆ setup_()

virtual bool BALL::MMFF94BendParameters::setup_ ( const std::vector< std::vector< String > > &  )
protectedvirtual

Reimplemented from BALL::MMFF94ParametersBase.

Member Data Documentation

◆ buffered_parameters_

BendMap BALL::MMFF94BendParameters::buffered_parameters_
mutableprotected

Definition at line 301 of file MMFF94Parameters.h.

◆ parameters_

BendMap BALL::MMFF94BendParameters::parameters_
protected

parameters

Definition at line 300 of file MMFF94Parameters.h.