BALL::MMFF94ChargeProcessor Class Reference

#include <BALL/MOLMEC/MMFF94/MMFF94Processors.h>

Inheritance diagram for BALL::MMFF94ChargeProcessor:

Public Member Functions
	MMFF94ChargeProcessor ()
	MMFF94ChargeProcessor (const MMFF94ChargeProcessor &cp)
virtual	~MMFF94ChargeProcessor ()
const MMFF94ChargeProcessor &	operator= (const MMFF94ChargeProcessor &cp)
virtual void	clear ()
virtual bool	start ()
virtual bool	finish ()
virtual Processor::Result	operator() (Atom &atom)
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)
Public Member Functions inherited from BALL::UnaryProcessor< Atom >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()

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_

Additional Inherited Members
Public Types inherited from BALL::UnaryFunctor< Atom, Processor::Result >
typedef Processor::Result	result_type
typedef Atom	argument_type
typedef Atom &	argument_reference
typedef const Atom &	const_argument_reference
typedef Atom *	argument_pointer
typedef const Atom *	const_argument_pointer

Detailed Description

Assign MMFF94 Charges

Definition at line 96 of file MMFF94Processors.h.

Constructor & Destructor Documentation

MMFF94ChargeProcessor() [1/2]

BALL::MMFF94ChargeProcessor::MMFF94ChargeProcessor

(

)

MMFF94ChargeProcessor() [2/2]

BALL::MMFF94ChargeProcessor::MMFF94ChargeProcessor

(

const MMFF94ChargeProcessor &

cp

)

~MMFF94ChargeProcessor()

virtual BALL::MMFF94ChargeProcessor::~MMFF94ChargeProcessor ( )

inlinevirtual

Definition at line 110 of file MMFF94Processors.h.

Member Function Documentation

assignFormalCharge()

void BALL::MMFF94ChargeProcessor::assignFormalCharge

(

Atom &

atom

)

assignPartialCharges_()

void BALL::MMFF94ChargeProcessor::assignPartialCharges_ ( )

protected

clear()

virtual void BALL::MMFF94ChargeProcessor::clear ( )

virtual

finish()

virtual bool BALL::MMFF94ChargeProcessor::finish ( )

virtual

finish method

Reimplemented from BALL::UnaryProcessor< Atom >.

getUnassignedAtoms()

const HashSet<Atom*>& BALL::MMFF94ChargeProcessor::getUnassignedAtoms ( )

inline

Definition at line 133 of file MMFF94Processors.h.

operator()()

virtual Processor::Result BALL::MMFF94ChargeProcessor::operator() ( Atom &  )

virtual

operator ()

Reimplemented from BALL::UnaryProcessor< Atom >.

operator=()

const MMFF94ChargeProcessor& BALL::MMFF94ChargeProcessor::operator=

(

const MMFF94ChargeProcessor &

cp

)

setAromaticRings()

void BALL::MMFF94ChargeProcessor::setAromaticRings ( const vector< HashSet< Atom *> > &  rings )

inline

Definition at line 142 of file MMFF94Processors.h.

setESParameters()

void BALL::MMFF94ChargeProcessor::setESParameters ( const MMFF94ESParameters &  es )

inline

Definition at line 136 of file MMFF94Processors.h.

setup()

void BALL::MMFF94ChargeProcessor::setup

(

const String &

filename

)

start()

virtual bool BALL::MMFF94ChargeProcessor::start ( )

virtual

start method

Reimplemented from BALL::UnaryProcessor< Atom >.

Member Data Documentation

aromatic_rings_

vector<HashSet<Atom*> > BALL::MMFF94ChargeProcessor::aromatic_rings_

protected

Definition at line 153 of file MMFF94Processors.h.

atoms_

vector<Atom*> BALL::MMFF94ChargeProcessor::atoms_

protected

Definition at line 148 of file MMFF94Processors.h.

es_parameters_

const MMFF94ESParameters* BALL::MMFF94ChargeProcessor::es_parameters_

protected

Definition at line 150 of file MMFF94Processors.h.

rule_types_

HashSet<String> BALL::MMFF94ChargeProcessor::rule_types_

protected

Definition at line 152 of file MMFF94Processors.h.

types_to_charges_

HashMap<String, float> BALL::MMFF94ChargeProcessor::types_to_charges_

protected

Definition at line 151 of file MMFF94Processors.h.

unassigned_atoms_

HashSet<Atom*> BALL::MMFF94ChargeProcessor::unassigned_atoms_

protected

Definition at line 149 of file MMFF94Processors.h.