BALL  1.4.1
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Defines
Classes | Public Member Functions | Protected Member Functions | Protected Attributes
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)

Definition at line 460 of file MMFF94Parameters.h.


Constructor & Destructor Documentation

Default constructor.

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.

Retrieve vdW parameters for a single atom type.

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]

Definition at line 517 of file MMFF94Parameters.h.

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

Definition at line 515 of file MMFF94Parameters.h.

parameters

Definition at line 505 of file MMFF94Parameters.h.

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

Definition at line 511 of file MMFF94Parameters.h.

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

Definition at line 513 of file MMFF94Parameters.h.

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

Definition at line 508 of file MMFF94Parameters.h.

 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Defines