MMFF94TorsionParameters Class Reference
[MMFF94 Force Field.]

MMFF94 parameters for torsions (see MMFFTOR.PAR). More...

#include <MMFF94Parameters.h>

Inheritance diagram for MMFF94TorsionParameters:

List of all members.

Public Types
typedef HashMap< String, vector< double > >	TorsionsMap
	Map with the force constant and reference angle.
Public Member Functions
	MMFF94TorsionParameters ()
	Default constructor.
virtual	~MMFF94TorsionParameters ()
	Destructor.
const MMFF94TorsionParameters &	operator= (const MMFF94TorsionParameters &param) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear method.
bool	getParameters (Position type_index, Index at1, Index at2, Index at3, Index at4, double &v1, double &v2, double &v3) const
Protected Member Functions
virtual bool	setup_ (const vector< vector< String > > &)
String	getIndex_ (Position type, Position atom_type1, Position atom_type2, Position atom_type3, Position atom_type4) const
Protected Attributes
TorsionsMap	parameters_
	parameters
TorsionsMap	buffered_parameters_
Static Protected Attributes
Position	ic_ [5]
Position	lc_ [5]

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Detailed Description

MMFF94 parameters for torsions (see MMFFTOR.PAR).