BALL  1.5.0
Classes | Public Types | Public Member Functions | Static Public Attributes | Protected Member Functions | Protected Attributes | List of all members
BALL::MMFF94StretchParameters Class Reference

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

Inheritance diagram for BALL::MMFF94StretchParameters:
BALL::MMFF94ParametersBase

Classes

struct  BondData
 
struct  EmpiricalBondData
 

Public Types

typedef HashMap< Position, BondDataStretchMap
 
typedef HashMap< Position, EmpiricalBondDataEmpiricalStretchMap
 

Public Member Functions

 MMFF94StretchParameters ()
 Default constructor. More...
 
virtual ~MMFF94StretchParameters ()
 Destructor. More...
 
const MMFF94StretchParametersoperator= (const MMFF94StretchParameters &param)
 Assignment operator. More...
 
virtual void clear ()
 Clear method. More...
 
bool assignParameters (Position type1, Position type2, BondData &data) const
 
bool readEmpiricalParameters (Parameters &p, const String &section)
 
const StretchMapgetBondParameters () const
 
const EmpiricalStretchMapgetEmpiricalParameters () 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)
 
void setEquivalences (const MMFF94AtomTypeEquivalences &equi)
 

Static Public Attributes

static double radii []
 
static double electronegatives []
 

Protected Member Functions

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

Protected Attributes

StretchMap parameters_
 standard parameters More...
 
StretchMap buffered_parameters_
 
EmpiricalStretchMap empirical_parameters_
 
- Protected Attributes inherited from BALL::MMFF94ParametersBase
bool is_initialized_
 
Size number_expected_fields_
 
const MMFF94AtomTypeEquivalencesequiv_
 

Detailed Description

MMFF94 parameters for bond stretching (see MMFFBOND.PAR)

Definition at line 185 of file MMFF94Parameters.h.

Member Typedef Documentation

◆ EmpiricalStretchMap

Definition at line 215 of file MMFF94Parameters.h.

◆ StretchMap

Definition at line 214 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

◆ MMFF94StretchParameters()

BALL::MMFF94StretchParameters::MMFF94StretchParameters ( )

Default constructor.

◆ ~MMFF94StretchParameters()

virtual BALL::MMFF94StretchParameters::~MMFF94StretchParameters ( )
virtual

Destructor.

Member Function Documentation

◆ assignParameters()

bool BALL::MMFF94StretchParameters::assignParameters ( Position  type1,
Position  type2,
BondData data 
) const

◆ clear()

virtual void BALL::MMFF94StretchParameters::clear ( )
virtual

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

◆ getBondParameters()

const StretchMap& BALL::MMFF94StretchParameters::getBondParameters ( ) const
inline

Definition at line 240 of file MMFF94Parameters.h.

◆ getEmpiricalParameters()

const EmpiricalStretchMap& BALL::MMFF94StretchParameters::getEmpiricalParameters ( ) const
inline

Definition at line 243 of file MMFF94Parameters.h.

◆ operator=()

const MMFF94StretchParameters& BALL::MMFF94StretchParameters::operator= ( const MMFF94StretchParameters param)

Assignment operator.

◆ readEmpiricalParameters()

bool BALL::MMFF94StretchParameters::readEmpiricalParameters ( Parameters p,
const String section 
)

◆ setup_()

virtual bool BALL::MMFF94StretchParameters::setup_ ( const std::vector< std::vector< String > > &  )
protectedvirtual

Reimplemented from BALL::MMFF94ParametersBase.

Member Data Documentation

◆ buffered_parameters_

StretchMap BALL::MMFF94StretchParameters::buffered_parameters_
mutableprotected

Definition at line 254 of file MMFF94Parameters.h.

◆ electronegatives

double BALL::MMFF94StretchParameters::electronegatives[]
static

Definition at line 246 of file MMFF94Parameters.h.

◆ empirical_parameters_

EmpiricalStretchMap BALL::MMFF94StretchParameters::empirical_parameters_
protected

Definition at line 255 of file MMFF94Parameters.h.

◆ parameters_

StretchMap BALL::MMFF94StretchParameters::parameters_
protected

standard parameters

Definition at line 253 of file MMFF94Parameters.h.

◆ radii

double BALL::MMFF94StretchParameters::radii[]
static

Definition at line 245 of file MMFF94Parameters.h.