BALL::MMFF94AtomTyper Class Reference

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

Inheritance diagram for BALL::MMFF94AtomTyper:

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< 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_

---

Constructor & Destructor Documentation

BALL::MMFF94AtomTyper::MMFF94AtomTyper

(

)

BALL::MMFF94AtomTyper::MMFF94AtomTyper

(

const MMFF94AtomTyper &

t

)

virtual BALL::MMFF94AtomTyper::~MMFF94AtomTyper

(

)

[inline, virtual]

---

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.

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.

---

Member Data Documentation

HashMap<String, AromaticType> BALL::MMFF94AtomTyper::aromatic_types_5_map_ [protected]

MMFF94AtomTypes* BALL::MMFF94AtomTyper::atom_types_ [protected]

HashSet<String> BALL::MMFF94AtomTyper::cation_atoms_ [protected]

HashSet<Position> BALL::MMFF94AtomTyper::hetero_atom_types_ [protected]

StringHashMap<Position> BALL::MMFF94AtomTyper::id_to_type_ [protected]

StringHashMap<String> BALL::MMFF94AtomTyper::partner_type_to_htype_ [protected]