BALL::MMFF94AtomTypeEquivalences Class Reference

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

Inheritance diagram for BALL::MMFF94AtomTypeEquivalences:

Public Member Functions
	MMFF94AtomTypeEquivalences ()
	MMFF94AtomTypeEquivalences (const MMFF94AtomTypeEquivalences &to_copy)
	~MMFF94AtomTypeEquivalences ()
void	clear ()
	Clear method. More...
Index	getEquivalence (Position original, Position number) 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)
void	setEquivalences (const MMFF94AtomTypeEquivalences &equi)

Protected Member Functions
virtual bool	setup_ (const std::vector< std::vector< String > > &)

Protected Attributes
std::vector< std::vector< Position > >	equivalences_
std::vector< String >	names_
std::vector< bool >	exists_
Protected Attributes inherited from BALL::MMFF94ParametersBase
bool	is_initialized_
Size	number_expected_fields_
const MMFF94AtomTypeEquivalences *	equiv_

Detailed Description

MMFF94 equivalences for atom types (see MMFFDEF.PAR)

Definition at line 83 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

MMFF94AtomTypeEquivalences() [1/2]

BALL::MMFF94AtomTypeEquivalences::MMFF94AtomTypeEquivalences

(

)

MMFF94AtomTypeEquivalences() [2/2]

BALL::MMFF94AtomTypeEquivalences::MMFF94AtomTypeEquivalences

(

const MMFF94AtomTypeEquivalences &

to_copy

)

~MMFF94AtomTypeEquivalences()

BALL::MMFF94AtomTypeEquivalences::~MMFF94AtomTypeEquivalences

(

)

Member Function Documentation

clear()

void BALL::MMFF94AtomTypeEquivalences::clear ( )

virtual

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

getEquivalence()

Index BALL::MMFF94AtomTypeEquivalences::getEquivalence	(	Position	original,
		Position	number
	)		const

Get an equivalence atom type for the given atom type.

Parameters

number

between 1 and 4, 4 is the most general equivalence

Returns

Index -1 if no equivalence found

setup_()

virtual bool BALL::MMFF94AtomTypeEquivalences::setup_ ( const std::vector< std::vector< String > > &  )

protectedvirtual

Reimplemented from BALL::MMFF94ParametersBase.

Member Data Documentation

equivalences_

std::vector<std::vector<Position> > BALL::MMFF94AtomTypeEquivalences::equivalences_

protected

Definition at line 110 of file MMFF94Parameters.h.

exists_

std::vector<bool> BALL::MMFF94AtomTypeEquivalences::exists_

protected

Definition at line 112 of file MMFF94Parameters.h.

names_

std::vector<String> BALL::MMFF94AtomTypeEquivalences::names_

protected

Definition at line 111 of file MMFF94Parameters.h.