#include <BALL/MOLMEC/MMFF94/MMFF94Processors.h>
Assign MMFF94 Charges
Definition at line 96 of file MMFF94Processors.h.
◆ MMFF94ChargeProcessor() [1/2]
BALL::MMFF94ChargeProcessor::MMFF94ChargeProcessor |
( |
| ) |
|
◆ MMFF94ChargeProcessor() [2/2]
◆ ~MMFF94ChargeProcessor()
virtual BALL::MMFF94ChargeProcessor::~MMFF94ChargeProcessor |
( |
| ) |
|
|
inlinevirtual |
◆ 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 |
◆ getUnassignedAtoms()
const HashSet< Atom * > & BALL::MMFF94ChargeProcessor::getUnassignedAtoms |
( |
| ) |
|
|
inline |
◆ operator()()
◆ operator=()
◆ setAromaticRings()
void BALL::MMFF94ChargeProcessor::setAromaticRings |
( |
const vector< HashSet< Atom * > > & | rings | ) |
|
|
inline |
◆ setESParameters()
◆ setup()
void BALL::MMFF94ChargeProcessor::setup |
( |
const String & | filename | ) |
|
◆ start()
virtual bool BALL::MMFF94ChargeProcessor::start |
( |
| ) |
|
|
virtual |
◆ aromatic_rings_
vector<HashSet<Atom*> > BALL::MMFF94ChargeProcessor::aromatic_rings_ |
|
protected |
◆ atoms_
vector<Atom*> BALL::MMFF94ChargeProcessor::atoms_ |
|
protected |
◆ es_parameters_
◆ rule_types_
◆ types_to_charges_
◆ unassigned_atoms_
HashSet<Atom*> BALL::MMFF94ChargeProcessor::unassigned_atoms_ |
|
protected |