CDPL.Chem.AtomDictionary.Entry Class Reference

A single dictionary entry describing the properties of an (atom type, isotope) pair. More...

Inheritance diagram for CDPL.Chem.AtomDictionary.Entry:

Public Member Functions
None	__init__ ()
	Constructs an empty entry.
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 ()
	Returns the atom type of the entry. More...
int	getIsotope ()
	Returns the mass number of the isotope of the entry. More...
str	getName ()
	Returns the element name of the entry. More...
str	getSymbol ()
	Returns the element symbol of the entry. More...
int	getMostAbundantIsotope ()
	Returns the mass number of the most abundant isotope of the element. More...
float	getAverageWeight ()
	Returns the standard (average) atomic weight of the element. More...
int	getIUPACGroup ()
	Returns the IUPAC group number of the element. More...
int	getPeriod ()
	Returns the period of the element. More...
bool	isMetal ()
	Tells whether the element is a metal. More...
bool	isNonMetal ()
	Tells whether the element is a non-metal. More...
Util.STArray	getValenceStates ()
	Returns the valence states of the element. More...
float	getVdWRadius ()
	Returns the van der Waals radius of the element. More...
float	getCovalentRadius (int order)
	Returns the covalent radius of the element for the given bond order. More...
float	getAllredRochowElectronegativity ()
	Returns the Allred-Rochow electronegativity of the element. More...
dict	getIsotopeMasses ()
	Returns the map from isotope mass number to its relative isotopic mass for the element. More...

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)

Detailed Description

A single dictionary entry describing the properties of an (atom type, isotope) pair.

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 the atom type of the entry.

Returns

The atom type.

getIsotope()

int CDPL.Chem.AtomDictionary.Entry.getIsotope

(

)

Returns the mass number of the isotope of the entry.

Returns

The isotope mass number (0 if not specified).

getName()

str CDPL.Chem.AtomDictionary.Entry.getName

(

)

Returns the element name of the entry.

Returns

The element name.

getSymbol()

str CDPL.Chem.AtomDictionary.Entry.getSymbol

(

)

Returns the element symbol of the entry.

Returns

The element symbol.

getMostAbundantIsotope()

int CDPL.Chem.AtomDictionary.Entry.getMostAbundantIsotope

(

)

Returns the mass number of the most abundant isotope of the element.

Returns

The most abundant isotope mass number.

getAverageWeight()

float CDPL.Chem.AtomDictionary.Entry.getAverageWeight

(

)

Returns the standard (average) atomic weight of the element.

Returns

The standard atomic weight.

getIUPACGroup()

int CDPL.Chem.AtomDictionary.Entry.getIUPACGroup

(

)

Returns the IUPAC group number of the element.

Returns

The IUPAC group number.

getPeriod()

int CDPL.Chem.AtomDictionary.Entry.getPeriod

(

)

Returns the period of the element.

Returns

The period.

isMetal()

bool CDPL.Chem.AtomDictionary.Entry.isMetal

(

)

Tells whether the element is a metal.

Returns

True if the element is a metal, and False otherwise.

isNonMetal()

bool CDPL.Chem.AtomDictionary.Entry.isNonMetal

(

)

Tells whether the element is a non-metal.

Returns

True if the element is a non-metal, and False otherwise.

getValenceStates()

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

(

)

Returns the valence states of the element.

Returns

An array containing the valence states.

getVdWRadius()

float CDPL.Chem.AtomDictionary.Entry.getVdWRadius

(

)

Returns the van der Waals radius of the element.

Returns

The van der Waals radius.

getCovalentRadius()

float CDPL.Chem.AtomDictionary.Entry.getCovalentRadius

(

int

order

)

Returns the covalent radius of the element for the given bond order.

Parameters

order

The bond order (1, 2 or 3).

Returns

The covalent radius for the specified bond order.

getAllredRochowElectronegativity()

float CDPL.Chem.AtomDictionary.Entry.getAllredRochowElectronegativity

(

)

Returns the Allred-Rochow electronegativity of the element.

Returns

The Allred-Rochow electronegativity.

getIsotopeMasses()

dict CDPL.Chem.AtomDictionary.Entry.getIsotopeMasses

(

)

Returns the map from isotope mass number to its relative isotopic mass for the element.

Returns

The isotope-mass map.