BALL  1.4.1
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Classes | Public Member Functions | Protected Member Functions | Protected Attributes
BALL::MMFF94AtomTyper Class Reference

#include <BALL/MOLMEC/MMFF94/MMFF94Processors.h>

Inheritance diagram for BALL::MMFF94AtomTyper:
BALL::AtomTyper

List of all members.

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 &section)
 Read the hydrogen matching from MMFFHDEF.PAR.
virtual bool setupSymbolsToTypes (Parameters &p, const String &section)
 Read the matching from ID to numerical type from MFFSYMB.PAR.
virtual bool setupAromaticTypes (Parameters &p, const String &section)
 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< Stringpartner_type_to_htype_
StringHashMap< Positionid_to_type_
HashMap< String, AromaticTypearomatic_types_5_map_
HashSet< Stringcation_atoms_
MMFF94AtomTypesatom_types_
HashSet< Positionhetero_atom_types_

Detailed Description

Definition at line 41 of file MMFF94Processors.h.


Constructor & Destructor Documentation

virtual BALL::MMFF94AtomTyper::~MMFF94AtomTyper ( ) [inline, virtual]

Definition at line 63 of file MMFF94Processors.h.


Member Function Documentation

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.

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.


Member Data Documentation

Definition at line 86 of file MMFF94Processors.h.

Definition at line 88 of file MMFF94Processors.h.

Definition at line 87 of file MMFF94Processors.h.

Definition at line 89 of file MMFF94Processors.h.

Definition at line 85 of file MMFF94Processors.h.

Definition at line 84 of file MMFF94Processors.h.

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