BALL
1.4.1
|
#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. | |
virtual bool | setupSymbolsToTypes (Parameters &p, const String §ion) |
Read the matching from ID to numerical type from MFFSYMB.PAR. | |
virtual bool | setupAromaticTypes (Parameters &p, const String §ion) |
Read the matching from general ID to ID in aromatic rings. | |
void | collectHeteroAtomTypes (const MMFF94AtomTypes &atom_types) |
Protected Member Functions | |
bool | assignAromaticType_5_ (Atom &atom, Position L5, bool anion, bool cation) |
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_ |
Definition at line 41 of file MMFF94Processors.h.
BALL::MMFF94AtomTyper::MMFF94AtomTyper | ( | const MMFF94AtomTyper & | t | ) |
virtual BALL::MMFF94AtomTyper::~MMFF94AtomTyper | ( | ) | [inline, virtual] |
Definition at line 63 of file MMFF94Processors.h.
bool BALL::MMFF94AtomTyper::assignAromaticType_5_ | ( | Atom & | atom, |
Position | L5, | ||
bool | anion, | ||
bool | cation | ||
) | [protected] |
virtual void BALL::MMFF94AtomTyper::assignTo | ( | System & | s | ) | [virtual] |
Reimplemented from BALL::AtomTyper.
void BALL::MMFF94AtomTyper::collectHeteroAtomTypes | ( | const MMFF94AtomTypes & | atom_types | ) |
virtual bool BALL::MMFF94AtomTyper::setupAromaticTypes | ( | Parameters & | p, |
const String & | section | ||
) | [virtual] |
Read the matching from general ID to ID in aromatic rings.
virtual bool BALL::MMFF94AtomTyper::setupHydrogenTypes | ( | Parameters & | p, |
const String & | section | ||
) | [virtual] |
Read the hydrogen matching from MMFFHDEF.PAR.
virtual bool BALL::MMFF94AtomTyper::setupSymbolsToTypes | ( | Parameters & | p, |
const String & | section | ||
) | [virtual] |
Read the matching from ID to numerical type from MFFSYMB.PAR.
Definition at line 86 of file MMFF94Processors.h.
MMFF94AtomTypes* BALL::MMFF94AtomTyper::atom_types_ [protected] |
Definition at line 88 of file MMFF94Processors.h.
HashSet<String> BALL::MMFF94AtomTyper::cation_atoms_ [protected] |
Definition at line 87 of file MMFF94Processors.h.
HashSet<Position> BALL::MMFF94AtomTyper::hetero_atom_types_ [protected] |
Definition at line 89 of file MMFF94Processors.h.
StringHashMap<Position> BALL::MMFF94AtomTyper::id_to_type_ [protected] |
Definition at line 85 of file MMFF94Processors.h.
Definition at line 84 of file MMFF94Processors.h.