BALL 1.5.0
Loading...
Searching...
No Matches
BALL::MMFF94PlaneParameters Class Reference

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

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

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
 
- Public Member Functions inherited from BALL::MMFF94ParametersBase
 MMFF94ParametersBase ()
 Default constructor.
 
virtual ~MMFF94ParametersBase ()
 Destructor.
 
const MMFF94ParametersBaseoperator= (const MMFF94ParametersBase &)
 Assignment operator.
 
bool isInitialized ()
 
bool readParameters (Parameters &p, const String &section)
 
void setEquivalences (const MMFF94AtomTypeEquivalences &equi)
 

Protected Member Functions

virtual bool setup_ (const std::vector< std::vector< String > > &)
 
String getIndex_ (Position atom_type1, Position atom_type2, Position atom_type3, Position atom_type4) const
 
- Protected Member Functions inherited from BALL::MMFF94ParametersBase

Protected Attributes

PlaneMap parameters_
 parameters
 
PlaneMap buffered_parameters_
 
- Protected Attributes inherited from BALL::MMFF94ParametersBase
bool is_initialized_
 
Size number_expected_fields_
 
const MMFF94AtomTypeEquivalencesequiv_
 

Detailed Description

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

Definition at line 414 of file MMFF94Parameters.h.

Member Typedef Documentation

◆ PlaneMap

Map with the force constant.

Definition at line 420 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

◆ MMFF94PlaneParameters()

BALL::MMFF94PlaneParameters::MMFF94PlaneParameters ( )

Default constructor.

◆ ~MMFF94PlaneParameters()

virtual BALL::MMFF94PlaneParameters::~MMFF94PlaneParameters ( )
virtual

Destructor.

Member Function Documentation

◆ assignParameters()

bool BALL::MMFF94PlaneParameters::assignParameters ( Index at1,
Index at2,
Index at3,
Index at4,
double & v ) const

◆ clear()

virtual void BALL::MMFF94PlaneParameters::clear ( )
virtual

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

◆ getIndex_()

String BALL::MMFF94PlaneParameters::getIndex_ ( Position atom_type1,
Position atom_type2,
Position atom_type3,
Position atom_type4 ) const
protected

◆ operator=()

const MMFF94PlaneParameters & BALL::MMFF94PlaneParameters::operator= ( const MMFF94PlaneParameters & param)

Assignment operator.

◆ setup_()

virtual bool BALL::MMFF94PlaneParameters::setup_ ( const std::vector< std::vector< String > > & )
protectedvirtual

Reimplemented from BALL::MMFF94ParametersBase.

Member Data Documentation

◆ buffered_parameters_

PlaneMap BALL::MMFF94PlaneParameters::buffered_parameters_
mutableprotected

Definition at line 449 of file MMFF94Parameters.h.

◆ parameters_

PlaneMap BALL::MMFF94PlaneParameters::parameters_
protected

parameters

Definition at line 448 of file MMFF94Parameters.h.