BALL::MMFF94ESParameters Class Reference

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

Inheritance diagram for BALL::MMFF94ESParameters:

Public Member Functions
	MMFF94ESParameters ()
	Default constructor. More...
virtual	~MMFF94ESParameters ()
	Destructor. More...
const MMFF94ESParameters &	operator= (const MMFF94ESParameters &param)
	Assignment operator. More...
virtual void	clear ()
	Clear method. More...
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
Public Member Functions inherited from BALL::MMFF94ParametersBase
	MMFF94ParametersBase ()
	Default constructor. More...
virtual	~MMFF94ParametersBase ()
	Destructor. More...
const MMFF94ParametersBase &	operator= (const MMFF94ParametersBase &)
	Assignment operator. More...
bool	isInitialized ()
bool	readParameters (Parameters &p, const String &section) throw (Exception::FileNotFound)
void	setEquivalences (const MMFF94AtomTypeEquivalences &equi)

Protected Member Functions
virtual bool	setup_ (const std::vector< std::vector< String > > &)
Position	getIndex_ (Position at1, Position at2, Position bt) const

Protected Attributes
std::vector< double >	parameters_
	parameters More...
std::vector< double >	phis_
std::vector< double >	pbcis_
Protected Attributes inherited from BALL::MMFF94ParametersBase
bool	is_initialized_
Size	number_expected_fields_
const MMFF94AtomTypeEquivalences *	equiv_

Detailed Description

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

Definition at line 525 of file MMFF94Parameters.h.

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

double BALL::MMFF94ESParameters::getPhi

(

Index

atom_type

)

const

const MMFF94ESParameters& BALL::MMFF94ESParameters::operator=

(

const MMFF94ESParameters &

param

)

Assignment operator.

bool BALL::MMFF94ESParameters::readEmpiricalParameters	(	Parameters &	p,
		const String &	section
	)
throw	(	Exception::FileNotFound
	)

virtual bool BALL::MMFF94ESParameters::setup_ ( const std::vector< std::vector< String > > &  )

protectedvirtual

Reimplemented from BALL::MMFF94ParametersBase.

Member Data Documentation

std::vector<double> BALL::MMFF94ESParameters::parameters_

protected

parameters

Definition at line 568 of file MMFF94Parameters.h.

std::vector<double> BALL::MMFF94ESParameters::pbcis_

protected

Definition at line 568 of file MMFF94Parameters.h.

std::vector<double> BALL::MMFF94ESParameters::phis_

protected

Definition at line 568 of file MMFF94Parameters.h.