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

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

Inheritance diagram for BALL::MMFF94ChargeProcessor:

[legend]

List of all members.

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)
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_

---

Detailed Description

Assign MMFF94 Charges

Definition at line 96 of file MMFF94Processors.h.

---

Constructor & Destructor Documentation

BALL::MMFF94ChargeProcessor::MMFF94ChargeProcessor

(

)

BALL::MMFF94ChargeProcessor::MMFF94ChargeProcessor

(

const MMFF94ChargeProcessor &

cp

)

virtual BALL::MMFF94ChargeProcessor::~MMFF94ChargeProcessor

(

)

[inline, virtual]

Definition at line 110 of file MMFF94Processors.h.

---

Member Function Documentation

void BALL::MMFF94ChargeProcessor::assignFormalCharge

(

Atom &

atom

)

void BALL::MMFF94ChargeProcessor::assignPartialCharges_

(

)

[protected]

virtual void BALL::MMFF94ChargeProcessor::clear

(

)

[virtual]

virtual bool BALL::MMFF94ChargeProcessor::finish

(

)

[virtual]

finish method

Reimplemented from BALL::UnaryProcessor< Atom >.

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

(

)

[inline]

Definition at line 133 of file MMFF94Processors.h.

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

(

Atom &

)

[virtual]

operator ()

Reimplemented from BALL::UnaryProcessor< Atom >.

const MMFF94ChargeProcessor& BALL::MMFF94ChargeProcessor::operator=

(

const MMFF94ChargeProcessor &

cp

)

void BALL::MMFF94ChargeProcessor::setAromaticRings

(

const vector< HashSet< Atom * > > &

rings

)

[inline]

Definition at line 142 of file MMFF94Processors.h.

void BALL::MMFF94ChargeProcessor::setESParameters

(

const MMFF94ESParameters &

es

)

[inline]

Definition at line 136 of file MMFF94Processors.h.

void BALL::MMFF94ChargeProcessor::setup

(

const String &

filename

)

virtual bool BALL::MMFF94ChargeProcessor::start

(

)

[virtual]

start method

Reimplemented from BALL::UnaryProcessor< Atom >.

---

Member Data Documentation

vector<HashSet<Atom*> > BALL::MMFF94ChargeProcessor::aromatic_rings_ [protected]

Definition at line 153 of file MMFF94Processors.h.

vector<Atom*> BALL::MMFF94ChargeProcessor::atoms_ [protected]

Definition at line 148 of file MMFF94Processors.h.

const MMFF94ESParameters* BALL::MMFF94ChargeProcessor::es_parameters_ [protected]

Definition at line 150 of file MMFF94Processors.h.

HashSet<String> BALL::MMFF94ChargeProcessor::rule_types_ [protected]

Definition at line 152 of file MMFF94Processors.h.

HashMap<String, float> BALL::MMFF94ChargeProcessor::types_to_charges_ [protected]

Definition at line 151 of file MMFF94Processors.h.

HashSet<Atom*> BALL::MMFF94ChargeProcessor::unassigned_atoms_ [protected]

Definition at line 149 of file MMFF94Processors.h.