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