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MMFF94StretchParameters Class Reference
[MMFF94 Force Field.]

MMFF94 parameters for bond stretching (see MMFFBOND.PAR). More...

#include <MMFF94Parameters.h>

Inheritance diagram for MMFF94StretchParameters:

MMFF94ParametersBase List of all members.

Public Types

typedef HashMap< Position,
BondData > 		StretchMap
typedef HashMap< Position,
EmpericalBondData > 		EmpericalStretchMap

Public Member Functions

 MMFF94StretchParameters ()
 Default constructor.
virtual ~MMFF94StretchParameters ()
 Destructor.
const MMFF94StretchParameters & operator= (const MMFF94StretchParameters &param) throw ()
 Assignment operator.
virtual void clear () throw ()
 Clear method.
StretchMap::ConstIterator getParameters (Position type1, Position type2) const
bool readEmpericalParameters (const String &filename)
const StretchMap & getBondParameters () const
const EmpericalStretchMap & getEmpericalParameters () const

Static Public Attributes

double radii []
double electronegatives []

Protected Member Functions

virtual bool setup_ (const vector< vector< String > > &)

Protected Attributes

StretchMap parameters_
 standard parameters
StretchMap buffered_parameters_
EmpericalStretchMap emperical_parameters_

Detailed Description

MMFF94 parameters for bond stretching (see MMFFBOND.PAR).