MMFF94BendParameters Class Reference
[MMFF94 Force Field.]

MMFF94 parameters for bond bending (see MMFFANG.PAR). More...

#include <MMFF94Parameters.h>

Inheritance diagram for MMFF94BendParameters:

List of all members.

Public Types
typedef HashMap< Position, pair< double, double > >	BendMap
	Map with the force constant and reference angle.
Public Member Functions
	MMFF94BendParameters ()
	Default constructor.
virtual	~MMFF94BendParameters ()
	Destructor.
const MMFF94BendParameters &	operator= (const MMFF94BendParameters &param) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear method.
bool	getParameters (Position bend_type, Position atom_type1, Position atom_type2, Position atom_type3, double &ka, double &angle) const
Protected Member Functions
virtual bool	setup_ (const vector< vector< String > > &)
Position	getIndex_ (Position bend_type, Position atom_type1, Position atom_type2, Position atom_type3) const
Protected Attributes
BendMap	parameters_
	parameters
BendMap	buffered_parameters_

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Detailed Description

MMFF94 parameters for bond bending (see MMFFANG.PAR).