CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry:

Public Member Functions
None	__init__ ()
	Initializes the Entry instance.
None	__init__ (Entry entry)
	Initializes a copy of the Entry instance entry. More...
None	__init__ (int atom_type, int atomic_no, int num_nbrs, int valence, bool has_pi_lp, int mltb_desig, bool is_arom, bool lin_bnd_ang, bool has_mb_or_sb)
	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...
int	getAtomType ()
int	getAtomicNumber ()
int	getNumNeighbors ()
int	getValence ()
bool	hasPiLonePair ()
int	getMultiBondDesignator ()
bool	isAromaticAtomType ()
bool	formsLinearBondAngle ()
bool	formsMultiOrSingleBonds ()
bool	__nonzero__ ()
bool	__bool__ ()

Properties
	objectID = property(getObjectID)
	atomType = property(getAtomType)
	atomicNumber = property(getAtomicNumber)
	numNeighbors = property(getNumNeighbors)
	valence = property(getValence)
	piLonePair = property(hasPiLonePair)
	multiBondDesignator = property(getMultiBondDesignator)
	aromAtomType = property(isAromaticAtomType)
	linearBondAngle = property(formsLinearBondAngle)
	multiOrSingleBonds = property(formsMultiOrSingleBonds)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94AtomTypePropertyTable.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.MMFF94AtomTypePropertyTable.Entry.__init__	(	int	atom_type,
		int	atomic_no,
		int	num_nbrs,
		int	valence,
		bool	has_pi_lp,
		int	mltb_desig,
		bool	is_arom,
		bool	lin_bnd_ang,
		bool	has_mb_or_sb
	)

Initializes the Entry instance.

Parameters

atom_type
atomic_no
num_nbrs
valence
has_pi_lp
mltb_desig
is_arom
lin_bnd_ang
has_mb_or_sb

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94AtomTypePropertyTable.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.MMFF94AtomTypePropertyTable.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

getAtomType()

int CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.getAtomType

(

)

Returns

getAtomicNumber()

int CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.getAtomicNumber

(

)

Returns

getNumNeighbors()

int CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.getNumNeighbors

(

)

Returns

getValence()

int CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.getValence

(

)

Returns

hasPiLonePair()

bool CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.hasPiLonePair

(

)

Returns

getMultiBondDesignator()

int CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.getMultiBondDesignator

(

)

Returns

isAromaticAtomType()

bool CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.isAromaticAtomType

(

)

Returns

formsLinearBondAngle()

bool CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.formsLinearBondAngle

(

)

Returns

formsMultiOrSingleBonds()

bool CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.formsMultiOrSingleBonds

(

)

Returns

__nonzero__()

bool CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.__nonzero__

(

)

Returns

__bool__()

bool CDPL.ForceField.MMFF94AtomTypePropertyTable.Entry.__bool__

(

)

Returns