A global dictionary for the lookup of data associated with the atom types defined in namespace Chem.AtomType. More...

Inheritance diagram for CDPL.Chem.AtomDictionary:

Classes
class	Entry

Public Member Functions
None	__init__ ()
	Initializes the AtomDictionary instance.

None	__init__ (AtomDictionary dict)
	Initializes a copy of the AtomDictionary instance dict. More...

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

None	addEntry (Entry entry)

bool	containsEntry (int type, int isotope)

None	removeEntry (int type, int isotope)

Entry	getEntry (int type, int isotope)

None	clear ()

int	getNumEntries ()

list	getEntries ()

None	loadDefaults ()

AtomDictionary	assign (AtomDictionary dict)
	Replaces the current state of self with a copy of the state of the AtomDictionary instance dict. More...

Static Public Member Functions
None	set (AtomDictionary dict)

AtomDictionary	get ()

str	getSymbol (int type, int isotope=0)
	Returns the symbol that is associated with the specified atom type and isotope. More...

str	getName (int type, int isotope=0)
	Returns the name of the chemical element that is associated with the specified atom type and isotope. More...

int	getType (str symbol, bool strict=False)
	Returns the numeric atom type that is associated with the specified atom type symbol. More...

int	getMostAbundantIsotope (int type)
	Returns the mass number of the most abundant isotope of the chemical element specified by type. More...

int	getIUPACGroup (int type)
	Returns the IUPAC group of the chemical element specified by type. More...

int	getPeriod (int type)
	Returns the period number of the chemical element specified by type. More...

int	getNumValenceElectrons (int type)
	Returns the number of valence electrons of the chemical element specified by type. More...

float	getAtomicWeight (int type, int isotope=0)
	Returns the standard atomic weight or the relative isotopic mass of an isotope of the chemical element specified by type. More...

float	getVdWRadius (int type)
	Returns the van der Waals radius of the chemical element specified by type. More...

float	getCovalentRadius (int type, int order=1)
	Returns the covalent radius of the chemical element specified by type for the given bond order. More...

float	getAllredRochowElectronegativity (int type)
	Returns the Allred-Rochow electronegativity of the chemical element specified by type. More...

Util.STArray	getValenceStates (int type)
	Returns an array with the valence states of the chemical element specified by type. More...

bool	isChemicalElement (int type)
	Tells whether the specified atom type represents a chemical element. More...

bool	isMainGroupElement (int type)
	Tells whether the chemical element specified by type is a main group element. More...

bool	isTransitionMetal (int type)
	Tells whether the chemical element specified by type is a transition metal. More...

bool	isMetal (int type)
	Tells whether the chemical element specified by type is a metal. More...

bool	isSemiMetal (int type)
	Tells whether the chemical element specified by type is a semi-metal. More...

bool	isNonMetal (int type)
	Tells whether the chemical element specified by type is a non-metal. More...

bool	isHalogen (int type)
	Tells whether the chemical element specified by type is a halogen. More...

bool	isNobleGas (int type)
	Tells whether the chemical element specified by type is a noble gas. More...

Properties
	objectID = property(getObjectID)

	numEntries = property(getNumEntries)

	entries = property(getEntries)

Detailed Description

A global dictionary for the lookup of data associated with the atom types defined in namespace Chem.AtomType.

Constructor & Destructor Documentation

◆ init()

None CDPL.Chem.AtomDictionary.__init__ ( AtomDictionary dict )

Initializes a copy of the AtomDictionary instance dict.

Parameters

dict	The AtomDictionary instance to copy.

Member Function Documentation

◆ getObjectID()

int CDPL.Chem.AtomDictionary.getObjectID ( )

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

Different Python AtomDictionary 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 AtomDictionary 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.

◆ addEntry()

None CDPL.Chem.AtomDictionary.addEntry ( Entry entry )

Parameters

entry

◆ containsEntry()

bool CDPL.Chem.AtomDictionary.containsEntry	(	int	type,
		int	isotope
	)

Parameters

type
isotope

Returns

◆ removeEntry()

None CDPL.Chem.AtomDictionary.removeEntry	(	int	type,
		int	isotope
	)

Parameters

type
isotope

◆ getEntry()

Entry CDPL.Chem.AtomDictionary.getEntry	(	int	type,
		int	isotope
	)

Parameters

type
isotope

Returns

◆ getNumEntries()

int CDPL.Chem.AtomDictionary.getNumEntries ( )

Returns

◆ getEntries()

list CDPL.Chem.AtomDictionary.getEntries ( )

Returns

◆ assign()

AtomDictionary CDPL.Chem.AtomDictionary.assign ( AtomDictionary dict )

Replaces the current state of self with a copy of the state of the AtomDictionary instance dict.

Parameters

dict	The AtomDictionary instance to copy.

Returns: self

◆ set()

None CDPL.Chem.AtomDictionary.set ( AtomDictionary dict )

static

Parameters

dict

◆ get()

AtomDictionary CDPL.Chem.AtomDictionary.get ( )

static

Parameters

<br>

Returns

◆ getSymbol()

str CDPL.Chem.AtomDictionary.getSymbol	(	int	type,
		int	isotope = `0`
	)

static

Returns the symbol that is associated with the specified atom type and isotope.

The isotope argument has only an effect for hydrogen whose isotopes have different symbols (D for Deuterium and T for Tritium).

Parameters

type	The atom type.
isotope	The mass number of the isotope, or 0 if not specified.

Returns: The atom type symbol, or an empty string if the symbol for the specified type and isotope is not available.

◆ getName()

str CDPL.Chem.AtomDictionary.getName	(	int	type,
		int	isotope = `0`
	)

static

Returns the name of the chemical element that is associated with the specified atom type and isotope.

The isotope argument has only an effect for hydrogen whose isotopes are named differently (Deuterium and Tritium).

Parameters

type	The atom type specifying the chemical element.
isotope	The mass number of the element's isotope, or 0 if not specified.

Returns: The name of the element isotope, or an empty string if type does not specify a supported chemical element.

◆ getType()

int CDPL.Chem.AtomDictionary.getType	(	str	symbol,
		bool	strict = `False`
	)

static

Returns the numeric atom type that is associated with the specified atom type symbol.

Parameters

symbol	The atom type symbol.
strict	If `True`, dictionary symbols strictly have to match the argument symbol. Otherwise, the symbols will be converted to upper-case before their comparison.

Returns: The numeric atom type, or AtomType.UNKNOWN if symbol does not specify a supported atom type.

◆ getMostAbundantIsotope()

int CDPL.Chem.AtomDictionary.getMostAbundantIsotope ( int type )

static

Returns the mass number of the most abundant isotope of the chemical element specified by type.

Parameters

type	The atom type specifying the chemical element.

Returns: The mass number of the most abundant isotope of the element, or 0 if type does not specify a supported chemical element.

◆ getIUPACGroup()

int CDPL.Chem.AtomDictionary.getIUPACGroup ( int type )

static

Returns the IUPAC group of the chemical element specified by type.

Parameters

type	The atom type specifying the chemical element.

Returns: The IUPAC group of the element, or 0 if type does not specify a supported chemical element.

◆ getPeriod()

int CDPL.Chem.AtomDictionary.getPeriod ( int type )

static

Returns the period number of the chemical element specified by type.

Parameters

type	The atom type specifying the chemical element.

Returns: The period of the element, or 0 if type does not specify a supported chemical element.

◆ getNumValenceElectrons()

int CDPL.Chem.AtomDictionary.getNumValenceElectrons ( int type )

static

Returns the number of valence electrons of the chemical element specified by type.

Parameters

type	The atom type specifying the chemical element.

Returns: The number of valence electrons, or 0 if type does not specify a supported chemical element.

◆ getAtomicWeight()

float CDPL.Chem.AtomDictionary.getAtomicWeight	(	int	type,
		int	isotope = `0`
	)

static

Returns the standard atomic weight or the relative isotopic mass of an isotope of the chemical element specified by type.

If the element isotope is left unspecified, i.e. the argument isotope is zero, then the standard atomic weight of the chemical element will be returned. If an isotope is specified and the exact relative isotopic mass of the specified isotope is not available, the relative isotopic mass is approximated by the provided mass number of the isotope.

Parameters

type	The atom type specifying the chemical element.
isotope	The mass number of the element's isotope, or 0 if not specified.

Returns: The relative isotopic mass of the specified element isotope, or the standard atomic weight of the element if isotope is zero.

◆ getVdWRadius()

float CDPL.Chem.AtomDictionary.getVdWRadius ( int type )

static

Returns the van der Waals radius of the chemical element specified by type.

Parameters

type	The atom type specifying the chemical element.

Returns: The van der Waals radius, or 0.0 if type does not specify a supported chemical element.

◆ getCovalentRadius()

float CDPL.Chem.AtomDictionary.getCovalentRadius	(	int	type,
		int	order = `1`
	)

static

Returns the covalent radius of the chemical element specified by type for the given bond order.

Parameters

type	The atom type specifying the chemical element.
order	The bond order.

Returns: The covalent radius for the specified bond order, or 0.0 if type does not specify a supported chemical element, order is not valid or the radius is unknown.

◆ getAllredRochowElectronegativity()

float CDPL.Chem.AtomDictionary.getAllredRochowElectronegativity ( int type )

static

Returns the Allred-Rochow electronegativity of the chemical element specified by type.

Parameters

type	The atom type specifying the chemical element.

Returns: The Allred-Rochow electronegativity, or 0.0 if the electronegativity of the specified element is not available.

◆ getValenceStates()

Util.STArray CDPL.Chem.AtomDictionary.getValenceStates ( int type )

static

Returns an array with the valence states of the chemical element specified by type.

Parameters

type	The atom type specifying the chemical element.

Returns: An array with the valence states of the specified chemical element.

◆ isChemicalElement()

bool CDPL.Chem.AtomDictionary.isChemicalElement ( int type )

static

Tells whether the specified atom type represents a chemical element.

Parameters

type	The atom type.

Returns: True if type specifies a chemical element, and False otherwise.

◆ isMainGroupElement()

bool CDPL.Chem.AtomDictionary.isMainGroupElement ( int type )

static

Tells whether the chemical element specified by type is a main group element.

Parameters

type	The atom type specifying the chemical element.

Returns: True if type specifies a main group element, and False otherwise.

◆ isTransitionMetal()

bool CDPL.Chem.AtomDictionary.isTransitionMetal ( int type )

static

Tells whether the chemical element specified by type is a transition metal.

Parameters

type	The atom type specifying the chemical element.

Returns: True if type specifies a transition metal, and False otherwise.

◆ isMetal()

bool CDPL.Chem.AtomDictionary.isMetal ( int type )

static

Tells whether the chemical element specified by type is a metal.

Parameters

type	The atom type specifying the chemical element.

Returns: True if type specifies a metal, and False otherwise.

◆ isSemiMetal()

bool CDPL.Chem.AtomDictionary.isSemiMetal ( int type )

static

Tells whether the chemical element specified by type is a semi-metal.

Parameters

type	The atom type specifying the chemical element.

Returns: True if type specifies a semi-metal, and False otherwise.

◆ isNonMetal()

bool CDPL.Chem.AtomDictionary.isNonMetal ( int type )

static

Tells whether the chemical element specified by type is a non-metal.

Parameters

type	The atom type specifying the chemical element.

Returns: True if type specifies a non-metal, and False otherwise.

◆ isHalogen()

bool CDPL.Chem.AtomDictionary.isHalogen ( int type )

static

Tells whether the chemical element specified by type is a halogen.

Parameters

type	The atom type specifying the chemical element.

Returns: True if type specifies a halogen, and False otherwise.

◆ isNobleGas()

bool CDPL.Chem.AtomDictionary.isNobleGas ( int type )

static

Tells whether the chemical element specified by type is a noble gas.

Parameters

type	The atom type specifying the chemical element.

Returns: True if type specifies a noble gas, and False otherwise.

Classes

Public Member Functions

Static Public Member Functions

Properties

Detailed Description

Constructor & Destructor Documentation

◆ __init__()

Member Function Documentation

◆ getObjectID()

◆ addEntry()

◆ containsEntry()

◆ removeEntry()

◆ getEntry()

◆ getNumEntries()

◆ getEntries()

◆ assign()

◆ set()

◆ get()

◆ getSymbol()

◆ getName()

◆ getType()

◆ getMostAbundantIsotope()

◆ getIUPACGroup()

◆ getPeriod()

◆ getNumValenceElectrons()

◆ getAtomicWeight()

◆ getVdWRadius()

◆ getCovalentRadius()

◆ getAllredRochowElectronegativity()

◆ getValenceStates()

◆ isChemicalElement()

◆ isMainGroupElement()

◆ isTransitionMetal()

◆ isMetal()

◆ isSemiMetal()

◆ isNonMetal()

◆ isHalogen()

◆ isNobleGas()

◆ init()