BALL::MMFF94VDWParameters Class Reference

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

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

List of all members.

Classes

struct  VDWEntry

Public Member Functions

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

Protected Member Functions

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

Protected Attributes

vector< VDWEntryparameters_
 parameters
vector< doublers_
vector< doublerij_
vector< doublerij_7_
vector< doubleeij_
vector< boolcalculated_

Detailed Description

MMFF94 parameters for VDW (see MMFFVDW.PAR)


Constructor & Destructor Documentation

BALL::MMFF94VDWParameters::MMFF94VDWParameters ( )

Default constructor.

virtual BALL::MMFF94VDWParameters::~MMFF94VDWParameters ( ) [virtual]

Destructor.


Member Function Documentation

bool BALL::MMFF94VDWParameters::assignParameters ( Position  at1,
Position  at2,
double rij,
double rij_7_,
double eij 
) const
virtual void BALL::MMFF94VDWParameters::clear ( ) [virtual]

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

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

Retrieve vdW parameters for a single atom type.

double BALL::MMFF94VDWParameters::getR ( Position  atom_type) const
const MMFF94VDWParameters& BALL::MMFF94VDWParameters::operator= ( const MMFF94VDWParameters param)

Assignment operator.

virtual bool BALL::MMFF94VDWParameters::setup_ ( const vector< vector< String > > &  ) [protected, virtual]

Reimplemented from BALL::MMFF94ParametersBase.


Member Data Documentation

vector<bool> BALL::MMFF94VDWParameters::calculated_ [mutable, protected]
vector<double> BALL::MMFF94VDWParameters::eij_ [mutable, protected]

parameters

vector<double> BALL::MMFF94VDWParameters::rij_ [mutable, protected]
vector<double> BALL::MMFF94VDWParameters::rij_7_ [mutable, protected]
vector<double> BALL::MMFF94VDWParameters::rs_ [mutable, protected]