BALL::MMFF94VDWParameters Class Reference
[MMFF94 Force Field.]

MMFF94 parameters for VDW (see MMFFVDW.PAR). More...

#include <MMFF94Parameters.h>

Inheritance diagram for BALL::MMFF94VDWParameters:

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List of all members.

Public Member Functions
	MMFF94VDWParameters ()
	Default constructor.
virtual	~MMFF94VDWParameters ()
	Destructor.
const MMFF94VDWParameters &	operator= (const MMFF94VDWParameters &param)
	Assignment operator.
virtual void	clear ()
	Clear method.
double	getR (Position atom_type) const
const VDWEntry &	getParameters (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< VDWEntry >	parameters_
	parameters
vector< double >	rs_
vector< double >	rij_
vector< double >	rij_7_
vector< double >	eij_
vector< bool >	calculated_

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Detailed Description

MMFF94 parameters for VDW (see MMFFVDW.PAR).