MMFF94StretchBendParameters Class Reference
[MMFF94 Force Field.]

MMFF94 parameters for stretch-bend interactions (see MMFFSTBN.PAR). More...

#include <MMFF94Parameters.h>

Inheritance diagram for MMFF94StretchBendParameters:

List of all members.

Public Types
typedef HashMap< Position, pair< double, double > >	StretchBendMap
	Map with the force constant and reference angle.
Public Member Functions
	MMFF94StretchBendParameters ()
	Default constructor.
virtual	~MMFF94StretchBendParameters ()
	Destructor.
const MMFF94StretchBendParameters &	operator= (const MMFF94StretchBendParameters &param) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear method.
bool	getParameters (Position stretch_bend_type, const Atom &atom1, const Atom &atom2, const Atom &atom3, double &kba_ijk, double &kba_kji) const
bool	readEmpericalParameters (const String &by_row_filename) throw (Exception::FileNotFound)
	read parameters for stretch-bends and for assignment by periodic table row
Protected Member Functions
virtual bool	setup_ (const vector< vector< String > > &)
Position	getIndex_ (Position stretch_bend_type, Position atom_type1, Position atom_type2, Position atom_type3) const
Position	getIndexByRow_ (Position r1, Position r2, Position r3) const
Protected Attributes
StretchBendMap	parameters_
	parameters
StretchBendMap	buffered_parameters_
StretchBendMap	parameters_by_row_

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Detailed Description

MMFF94 parameters for stretch-bend interactions (see MMFFSTBN.PAR).