CDPL.Chem.AtomDictionary.Entry Class Reference

Inheritance diagram for CDPL.Chem.AtomDictionary.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 iso, str sym, str name, int most_abdt_iso, float avg_weight, int iupac_grp, int period, bool metal, bool non_metal, object val_states, float vdw_rad, object cov_radii, float ar_eneg, object iso_masses)
	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	getType ()
int	getIsotope ()
str	getName ()
str	getSymbol ()
int	getMostAbundantIsotope ()
float	getAverageWeight ()
int	getIUPACGroup ()
int	getPeriod ()
bool	isMetal ()
bool	isNonMetal ()
Util.STArray	getValenceStates ()
float	getVdWRadius ()
float	getCovalentRadius (int order)
float	getAllredRochowElectronegativity ()
dict	getIsotopeMasses ()

Properties
	objectID = property(getObjectID)
	type = property(getType)
	isotope = property(getIsotope)
	name = property(getName)
	symbol = property(getSymbol)
	mostAbundantIsotope = property(getMostAbundantIsotope)
	averageWeight = property(getAverageWeight)
	IUPACGroup = property(getIUPACGroup)
	period = property(getPeriod)
	metal = property(isMetal)
	nonMetal = property(isNonMetal)
	valenceStates = property(getValenceStates)
	VdWRadius = property(getVdWRadius)
	AllredRochowElectronegativity = property(getAllredRochowElectronegativity)
	isotopeMasses = property(getIsotopeMasses)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Chem.AtomDictionary.Entry.__init__

(

Entry

entry

)

Initializes a copy of the Entry instance entry.

Parameters

entry

The Entry instance to copy.

__init__() [2/2]

None CDPL.Chem.AtomDictionary.Entry.__init__	(	int	atom_type,
		int	iso,
		str	sym,
		str	name,
		int	most_abdt_iso,
		float	avg_weight,
		int	iupac_grp,
		int	period,
		bool	metal,
		bool	non_metal,
		object	val_states,
		float	vdw_rad,
		object	cov_radii,
		float	ar_eneg,
		object	iso_masses
	)

Initializes the Entry instance.

Parameters

atom_type
iso
sym
name
most_abdt_iso
avg_weight
iupac_grp
period
metal
non_metal
val_states
vdw_rad
cov_radii
ar_eneg
iso_masses

Member Function Documentation

getObjectID()

int CDPL.Chem.AtomDictionary.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.Chem.AtomDictionary.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

getType()

int CDPL.Chem.AtomDictionary.Entry.getType

(

)

Returns

getIsotope()

int CDPL.Chem.AtomDictionary.Entry.getIsotope

(

)

Returns

getName()

str CDPL.Chem.AtomDictionary.Entry.getName

(

)

Returns

getSymbol()

str CDPL.Chem.AtomDictionary.Entry.getSymbol

(

)

Returns

getMostAbundantIsotope()

int CDPL.Chem.AtomDictionary.Entry.getMostAbundantIsotope

(

)

Returns

getAverageWeight()

float CDPL.Chem.AtomDictionary.Entry.getAverageWeight

(

)

Returns

getIUPACGroup()

int CDPL.Chem.AtomDictionary.Entry.getIUPACGroup

(

)

Returns

getPeriod()

int CDPL.Chem.AtomDictionary.Entry.getPeriod

(

)

Returns

isMetal()

bool CDPL.Chem.AtomDictionary.Entry.isMetal

(

)

Returns

isNonMetal()

bool CDPL.Chem.AtomDictionary.Entry.isNonMetal

(

)

Returns

getValenceStates()

Util.STArray CDPL.Chem.AtomDictionary.Entry.getValenceStates

(

)

Returns

getVdWRadius()

float CDPL.Chem.AtomDictionary.Entry.getVdWRadius

(

)

Returns

getCovalentRadius()

float CDPL.Chem.AtomDictionary.Entry.getCovalentRadius

(

int

order

)

Parameters

order

Returns

getAllredRochowElectronegativity()

float CDPL.Chem.AtomDictionary.Entry.getAllredRochowElectronegativity

(

)

Returns

getIsotopeMasses()

dict CDPL.Chem.AtomDictionary.Entry.getIsotopeMasses

(

)

Returns