BALL 1.5.0
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Public Types | Public Member Functions | Protected Member Functions | Protected Attributes | Static Protected Attributes | List of all members
BALL::MMFF94TorsionParameters Class Reference

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

Inheritance diagram for BALL::MMFF94TorsionParameters:
BALL::MMFF94ParametersBase

Public Types

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

Public Member Functions

 MMFF94TorsionParameters ()
 Default constructor.
 
virtual ~MMFF94TorsionParameters ()
 Destructor.
 
const MMFF94TorsionParametersoperator= (const MMFF94TorsionParameters &param)
 Assignment operator.
 
virtual void clear ()
 Clear method.
 
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.
 
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 type, Position atom_type1, Position atom_type2, Position atom_type3, Position atom_type4) const
 

Protected Attributes

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

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

◆ TorsionsMap

Map with the force constant and reference angle.

Definition at line 372 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

◆ MMFF94TorsionParameters()

BALL::MMFF94TorsionParameters::MMFF94TorsionParameters ( )

Default constructor.

◆ ~MMFF94TorsionParameters()

virtual BALL::MMFF94TorsionParameters::~MMFF94TorsionParameters ( )
virtual

Destructor.

Member Function Documentation

◆ assignParameters()

bool BALL::MMFF94TorsionParameters::assignParameters ( Position  type_index,
Index  at1,
Index  at2,
Index  at3,
Index  at4,
double v1,
double v2,
double v3 
) const

◆ clear()

virtual void BALL::MMFF94TorsionParameters::clear ( )
virtual

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

◆ getIndex_()

String BALL::MMFF94TorsionParameters::getIndex_ ( Position  type,
Position  atom_type1,
Position  atom_type2,
Position  atom_type3,
Position  atom_type4 
) const
protected

◆ operator=()

const MMFF94TorsionParameters & BALL::MMFF94TorsionParameters::operator= ( const MMFF94TorsionParameters param)

Assignment operator.

◆ setup_()

virtual bool BALL::MMFF94TorsionParameters::setup_ ( const std::vector< std::vector< String > > &  )
protectedvirtual

Reimplemented from BALL::MMFF94ParametersBase.

Member Data Documentation

◆ buffered_parameters_

TorsionsMap BALL::MMFF94TorsionParameters::buffered_parameters_
mutableprotected

Definition at line 403 of file MMFF94Parameters.h.

◆ ic_

Position BALL::MMFF94TorsionParameters::ic_[5]
staticprotected

Definition at line 404 of file MMFF94Parameters.h.

◆ lc_

Position BALL::MMFF94TorsionParameters::lc_[5]
staticprotected

Definition at line 405 of file MMFF94Parameters.h.

◆ parameters_

TorsionsMap BALL::MMFF94TorsionParameters::parameters_
protected

parameters

Definition at line 402 of file MMFF94Parameters.h.