CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry:

Public Member Functions
None	__init__ (Entry entry)
	Initializes a copy of the Entry instance entry. More...
None	__init__ (str old_type, str aro_type, int atomic_no, int ring_size, int het_atom_dist, bool im_cation, bool n5_anion)
	Initializes the Entry instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
Entry	assign (Entry entry)
	Replaces the current state of self with a copy of the state of the Entry instance entry. More...
str	getOldAtomType ()
str	getAromAtomType ()
int	getAtomicNumber ()
int	getRingSize ()
int	getHeteroAtomDistance ()
bool	isImidazoliumCation ()
bool	isN5RingAnion ()

Properties
	objectID = property(getObjectID)
	oldAtomType = property(getOldAtomType)
	aromAtomType = property(getAromAtomType)
	atomicNumber = property(getAtomicNumber)
	ringSize = property(getRingSize)
	heteroAtomDistance = property(getHeteroAtomDistance)
	imidazoliumCation = property(isImidazoliumCation)
	n5RingAnion = property(isN5RingAnion)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.__init__

(

Entry

entry

)

Initializes a copy of the Entry instance entry.

Parameters

entry

The Entry instance to copy.

__init__() [2/2]

None CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.__init__	(	str	old_type,
		str	aro_type,
		int	atomic_no,
		int	ring_size,
		int	het_atom_dist,
		bool	im_cation,
		bool	n5_anion
	)

Initializes the Entry instance.

Parameters

old_type
aro_type
atomic_no
ring_size
het_atom_dist
im_cation
n5_anion

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python Entry instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two Entry instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns

The numeric ID of the internally referenced C++ class instance.

assign()

Entry CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.assign

(

Entry

entry

)

Replaces the current state of self with a copy of the state of the Entry instance entry.

Parameters

entry

The Entry instance to copy.

Returns

self

getOldAtomType()

str CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.getOldAtomType

(

)

Returns

getAromAtomType()

str CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.getAromAtomType

(

)

Returns

getAtomicNumber()

int CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.getAtomicNumber

(

)

Returns

getRingSize()

int CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.getRingSize

(

)

Returns

getHeteroAtomDistance()

int CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.getHeteroAtomDistance

(

)

Returns

isImidazoliumCation()

bool CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.isImidazoliumCation

(

)

Returns

isN5RingAnion()

bool CDPL.ForceField.MMFF94AromaticAtomTypeDefinitionTable.Entry.isN5RingAnion

(

)

Returns