BALL::MMFF94AtomTypeEquivalences Class Reference
[MMFF94 Force Field.]

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

Inheritance diagram for BALL::MMFF94AtomTypeEquivalences:

List of all members.

Public Member Functions
	MMFF94AtomTypeEquivalences ()
	MMFF94AtomTypeEquivalences (const MMFF94AtomTypeEquivalences &to_copy)
	~MMFF94AtomTypeEquivalences ()
void	clear ()
	Clear method.
Index	getEquivalence (Position original, Position number) const
Protected Member Functions
virtual bool	setup_ (const vector< vector< String > > &)
Protected Attributes
vector< vector< Position > >	equivalences_
vector< String >	names_
vector< bool >	exists_

---

Detailed Description

MMFF94 equivalences for atom types (see MMFFDEF.PAR)

---

Constructor & Destructor Documentation

BALL::MMFF94AtomTypeEquivalences::MMFF94AtomTypeEquivalences

(

)

BALL::MMFF94AtomTypeEquivalences::MMFF94AtomTypeEquivalences

(

const MMFF94AtomTypeEquivalences &

to_copy

)

BALL::MMFF94AtomTypeEquivalences::~MMFF94AtomTypeEquivalences

(

)

---

Member Function Documentation

void BALL::MMFF94AtomTypeEquivalences::clear

(

)

[virtual]

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

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

virtual bool BALL::MMFF94AtomTypeEquivalences::setup_

(

const vector< vector< String > > &

)

[protected, virtual]

Reimplemented from BALL::MMFF94ParametersBase.

---

Member Data Documentation

vector<vector<Position> > BALL::MMFF94AtomTypeEquivalences::equivalences_ [protected]

vector<bool> BALL::MMFF94AtomTypeEquivalences::exists_ [protected]

vector<String> BALL::MMFF94AtomTypeEquivalences::names_ [protected]