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BALL
MMFF94AtomTyper
BALL::MMFF94AtomTyper Member List
This is the complete list of members for
BALL::MMFF94AtomTyper
, including all inherited members.
aromatic_rings_
BALL::AtomTyper
protected
aromatic_types_5_map_
BALL::MMFF94AtomTyper
protected
assignAromaticType_5_
(Atom &atom, Position L5, bool anion, bool cation)
BALL::MMFF94AtomTyper
protected
assignSpecificValues_
(Atom &)
BALL::AtomTyper
inline
protected
virtual
assignTo
(System &s)
BALL::MMFF94AtomTyper
virtual
BALL::AtomTyper::assignTo
(Molecule &mol)
BALL::AtomTyper
protected
atom_types_
BALL::MMFF94AtomTyper
protected
atoms_
BALL::AtomTyper
protected
AtomTyper
()
BALL::AtomTyper
AtomTyper
(const AtomTyper &t)
BALL::AtomTyper
cation_atoms_
BALL::MMFF94AtomTyper
protected
collectHeteroAtomTypes
(const MMFF94AtomTypes &atom_types)
BALL::MMFF94AtomTyper
element_to_rules_
BALL::AtomTyper
protected
fields_
BALL::AtomTyper
protected
hetero_atom_types_
BALL::MMFF94AtomTyper
protected
id_to_type_
BALL::MMFF94AtomTyper
protected
MMFF94AtomTyper
()
BALL::MMFF94AtomTyper
MMFF94AtomTyper
(const MMFF94AtomTyper &t)
BALL::MMFF94AtomTyper
names_
BALL::AtomTyper
protected
number_expected_fields_
BALL::AtomTyper
protected
partner_type_to_htype_
BALL::MMFF94AtomTyper
protected
rings_
BALL::AtomTyper
protected
rule_times
BALL::AtomTyper
static
rules_
BALL::AtomTyper
protected
setAromaticRings
(const vector< HashSet< Atom * > > &rings)
BALL::AtomTyper
inline
setRings
(const vector< HashSet< Atom * > > &rings)
BALL::AtomTyper
inline
setup
(const String &filename)
BALL::AtomTyper
setupAromaticTypes
(Parameters &p, const String §ion)
BALL::MMFF94AtomTyper
virtual
setupHydrogenTypes
(Parameters &p, const String §ion)
BALL::MMFF94AtomTyper
virtual
setupSymbolsToTypes
(Parameters &p, const String §ion)
BALL::MMFF94AtomTyper
virtual
specificSetup_
()
BALL::AtomTyper
inline
protected
virtual
types_
BALL::AtomTyper
protected
~AtomTyper
()
BALL::AtomTyper
inline
virtual
~MMFF94AtomTyper
()
BALL::MMFF94AtomTyper
inline
virtual
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