BALL
1.4.79
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#include <BALL/MOLMEC/MMFF94/MMFF94Processors.h>
Classes | |
struct | AromaticType |
Public Member Functions | |
MMFF94AtomTyper () | |
MMFF94AtomTyper (const MMFF94AtomTyper &t) | |
virtual | ~MMFF94AtomTyper () |
virtual void | assignTo (System &s) |
virtual bool | setupHydrogenTypes (Parameters &p, const String §ion) |
Read the hydrogen matching from MMFFHDEF.PAR. More... | |
virtual bool | setupSymbolsToTypes (Parameters &p, const String §ion) |
Read the matching from ID to numerical type from MFFSYMB.PAR. More... | |
virtual bool | setupAromaticTypes (Parameters &p, const String §ion) |
Read the matching from general ID to ID in aromatic rings. More... | |
void | collectHeteroAtomTypes (const MMFF94AtomTypes &atom_types) |
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AtomTyper () | |
AtomTyper (const AtomTyper &t) | |
virtual | ~AtomTyper () |
bool | setup (const String &filename) |
Setup with the given line based file with SMARTS expressions. More... | |
void | setAromaticRings (const vector< HashSet< Atom * > > &rings) |
void | setRings (const vector< HashSet< Atom * > > &rings) |
Protected Member Functions | |
bool | assignAromaticType_5_ (Atom &atom, Position L5, bool anion, bool cation) |
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void | assignTo (Molecule &mol) |
virtual void | assignSpecificValues_ (Atom &) |
virtual bool | specificSetup_ () |
Protected Attributes | |
StringHashMap< String > | partner_type_to_htype_ |
StringHashMap< Position > | id_to_type_ |
HashMap< String, AromaticType > | aromatic_types_5_map_ |
HashSet< String > | cation_atoms_ |
MMFF94AtomTypes * | atom_types_ |
HashSet< Position > | hetero_atom_types_ |
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vector< String > | names_ |
vector< String > | rules_ |
vector< Index > | types_ |
vector< vector< String > > | fields_ |
Size | number_expected_fields_ |
vector< HashSet< Atom * > > | rings_ |
vector< HashSet< Atom * > > | aromatic_rings_ |
StringHashMap< vector< Position > > | element_to_rules_ |
HashSet< Atom * > | atoms_ |
Additional Inherited Members | |
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static StringHashMap< float > | rule_times |
Definition at line 41 of file MMFF94Processors.h.
BALL::MMFF94AtomTyper::MMFF94AtomTyper | ( | ) |
BALL::MMFF94AtomTyper::MMFF94AtomTyper | ( | const MMFF94AtomTyper & | t | ) |
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inlinevirtual |
Definition at line 63 of file MMFF94Processors.h.
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protected |
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virtual |
Reimplemented from BALL::AtomTyper.
void BALL::MMFF94AtomTyper::collectHeteroAtomTypes | ( | const MMFF94AtomTypes & | atom_types | ) |
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virtual |
Read the matching from general ID to ID in aromatic rings.
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Read the hydrogen matching from MMFFHDEF.PAR.
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virtual |
Read the matching from ID to numerical type from MFFSYMB.PAR.
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protected |
Definition at line 86 of file MMFF94Processors.h.
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protected |
Definition at line 88 of file MMFF94Processors.h.
Definition at line 87 of file MMFF94Processors.h.
Definition at line 89 of file MMFF94Processors.h.
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protected |
Definition at line 85 of file MMFF94Processors.h.
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protected |
Definition at line 84 of file MMFF94Processors.h.