BALL::MMFF94ChargeProcessor Class Reference
[MMFF94 Force Field.]

Assign MMFF94 Charges. More...

#include <MMFF94Processors.h>

Inheritance diagram for BALL::MMFF94ChargeProcessor:

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List of all members.

Public Member Functions
	MMFF94ChargeProcessor (const MMFF94ChargeProcessor &cp)
const MMFF94ChargeProcessor &	operator= (const MMFF94ChargeProcessor &cp)
virtual void	clear ()
virtual bool	start ()
	start method
virtual bool	finish ()
	finish method
virtual Processor::Result	operator() (Atom &atom)
	operator ()
void	assignFormalCharge (Atom &atom)
const HashSet< Atom * > &	getUnassignedAtoms ()
void	setESParameters (const MMFF94ESParameters &es)
void	setup (const String &filename)
void	setAromaticRings (const vector< HashSet< Atom * > > &rings)
Protected Member Functions
void	assignPartialCharges_ ()
Protected Attributes
vector< Atom * >	atoms_
HashSet< Atom * >	unassigned_atoms_
const MMFF94ESParameters *	es_parameters_
HashMap< String, float >	types_to_charges_
HashSet< String >	rule_types_
vector< HashSet< Atom * > >	aromatic_rings_

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Detailed Description

Assign MMFF94 Charges.