BALL::MMFF94ESParameters Class Reference
[MMFF94 Force Field.]

#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>

Inheritance diagram for BALL::MMFF94ESParameters:


Public Member Functions
	MMFF94ESParameters ()
	Default constructor.
virtual	~MMFF94ESParameters ()
	Destructor.
const MMFF94ESParameters &	operator= (const MMFF94ESParameters &param)
	Assignment operator.
virtual void	clear ()
	Clear method.
double	getPartialCharge (Position at1, Position at2, Position bt) const
bool	readEmpiricalParameters (Parameters &p, const String &section) 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_
vector< double >	pbcis_

Detailed Description

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

Constructor & Destructor Documentation

BALL::MMFF94ESParameters::MMFF94ESParameters ( )

Default constructor.

virtual BALL::MMFF94ESParameters::~MMFF94ESParameters ( ) [virtual]

Destructor.

Member Function Documentation

virtual void BALL::MMFF94ESParameters::clear ( ) [virtual]

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

Position BALL::MMFF94ESParameters::getIndex_	(	Position	at1,
		Position	at2,
		Position	bt
	)			const `[protected]`

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

Get the partial 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.

double BALL::MMFF94ESParameters::getPBCI ( Index atom_type ) const