BALL  1.5.0
Classes | Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
BALL::MMFF94VDWParameters Class Reference

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

Inheritance diagram for BALL::MMFF94VDWParameters:
BALL::MMFF94ParametersBase

Classes

struct  VDWEntry
 

Public Member Functions

 MMFF94VDWParameters ()
 Default constructor. More...
 
virtual ~MMFF94VDWParameters ()
 Destructor. More...
 
const MMFF94VDWParametersoperator= (const MMFF94VDWParameters &param)
 Assignment operator. More...
 
virtual void clear ()
 Clear method. More...
 
double getR (Position atom_type) const
 
const VDWEntrygetParameters (Index at) const
 Retrieve vdW parameters for a single atom type. More...
 
bool assignParameters (Position at1, Position at2, double &rij, double &rij_7_, double &eij) 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)
 

Protected Member Functions

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

Protected Attributes

std::vector< VDWEntryparameters_
 parameters More...
 
std::vector< doublers_
 
std::vector< doublerij_
 
std::vector< doublerij_7_
 
std::vector< doubleeij_
 
std::vector< boolcalculated_
 
- Protected Attributes inherited from BALL::MMFF94ParametersBase
bool is_initialized_
 
Size number_expected_fields_
 
const MMFF94AtomTypeEquivalencesequiv_
 

Detailed Description

MMFF94 parameters for VDW (see MMFFVDW.PAR)

Definition at line 458 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

◆ MMFF94VDWParameters()

BALL::MMFF94VDWParameters::MMFF94VDWParameters ( )

Default constructor.

◆ ~MMFF94VDWParameters()

virtual BALL::MMFF94VDWParameters::~MMFF94VDWParameters ( )
virtual

Destructor.

Member Function Documentation

◆ assignParameters()

bool BALL::MMFF94VDWParameters::assignParameters ( Position  at1,
Position  at2,
double rij,
double rij_7_,
double eij 
) const

◆ clear()

virtual void BALL::MMFF94VDWParameters::clear ( )
virtual

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

◆ getParameters()

const VDWEntry& BALL::MMFF94VDWParameters::getParameters ( Index  at) const

Retrieve vdW parameters for a single atom type.

◆ getR()

double BALL::MMFF94VDWParameters::getR ( Position  atom_type) const

◆ operator=()

const MMFF94VDWParameters& BALL::MMFF94VDWParameters::operator= ( const MMFF94VDWParameters param)

Assignment operator.

◆ setup_()

virtual bool BALL::MMFF94VDWParameters::setup_ ( const std::vector< std::vector< String > > &  )
protectedvirtual

Reimplemented from BALL::MMFF94ParametersBase.

Member Data Documentation

◆ calculated_

std::vector<bool> BALL::MMFF94VDWParameters::calculated_
mutableprotected

Definition at line 515 of file MMFF94Parameters.h.

◆ eij_

std::vector<double> BALL::MMFF94VDWParameters::eij_
mutableprotected

Definition at line 513 of file MMFF94Parameters.h.

◆ parameters_

std::vector<VDWEntry> BALL::MMFF94VDWParameters::parameters_
protected

parameters

Definition at line 503 of file MMFF94Parameters.h.

◆ rij_

std::vector<double> BALL::MMFF94VDWParameters::rij_
mutableprotected

Definition at line 509 of file MMFF94Parameters.h.

◆ rij_7_

std::vector<double> BALL::MMFF94VDWParameters::rij_7_
mutableprotected

Definition at line 511 of file MMFF94Parameters.h.

◆ rs_

std::vector<double> BALL::MMFF94VDWParameters::rs_
mutableprotected

Definition at line 506 of file MMFF94Parameters.h.