BALL 1.5.0
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Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
BALL::MMFF94ChargeProcessor Class Reference

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

Inheritance diagram for BALL::MMFF94ChargeProcessor:
BALL::UnaryProcessor< Atom > BALL::UnaryFunctor< ArgumentType, ResultType >

Public Member Functions

 MMFF94ChargeProcessor ()
 
 MMFF94ChargeProcessor (const MMFF94ChargeProcessor &cp)
 
virtual ~MMFF94ChargeProcessor ()
 
const MMFF94ChargeProcessoroperator= (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 MMFF94ESParameterses_parameters_
 
HashMap< String, floattypes_to_charges_
 
HashSet< Stringrule_types_
 
vector< HashSet< Atom * > > aromatic_rings_
 

Additional Inherited Members

- Public Types inherited from BALL::UnaryFunctor< ArgumentType, ResultType >
typedef ResultType result_type
 
typedef ArgumentType argument_type
 
typedef ArgumentType & argument_reference
 
typedef const ArgumentType & const_argument_reference
 
typedef ArgumentType * argument_pointer
 
typedef const ArgumentType * 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.