MMFF94ESParameters Class Reference
[MMFF94 Force Field.]

MMFF94 parameters for partial charges for electrostatics (see MMFFCHG.PAR MMFFPBCI.PAR). More...

#include <MMFF94Parameters.h>

Inheritance diagram for MMFF94ESParameters:

List of all members.

Public Member Functions
	MMFF94ESParameters ()
	Default constructor.
virtual	~MMFF94ESParameters ()
	Destructor.
const MMFF94ESParameters &	operator= (const MMFF94ESParameters &param) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear method.
double	getPartialCharge (Position at1, Position at2, Position bt) const
	Get the parital charge increment for the two atom types and the bond type.
bool	readEmpericalParameters (const String &filename) throw (Exception::FileNotFound)
double	getPhi (Index atom_type) const
double	getPBCI (Index atom_type) const
Protected Member Functions
virtual bool	setup_ (const vector< vector< String > > &)
Position	getIndex_ (Position at1, Position at2, Position bt) const
Protected Attributes
vector< double >	parameters_
	parameters
vector< double >	phis_
	parameters
vector< double >	pbcis_
	parameters

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Detailed Description

MMFF94 parameters for partial charges for electrostatics (see MMFFCHG.PAR MMFFPBCI.PAR).

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Member Function Documentation

double MMFF94ESParameters::getPartialCharge (  Position  at1, Position  at2, Position  bt )  const

Get the parital charge increment for the two atom types and the bond type. The increment is for the atom with atom type at1. 99 is return if no increment could be calculated.