Object containing the elements that make up species in a phase. More...

#include <Elements.h>

Public Member Functions
	Elements ()
	Default constructor for the elements class. More...

	~Elements ()
	Default destructor for the elements class. More...

	Elements (const Elements &right)
	copy constructor More...

Elements &	operator= (const Elements &right)
	Assignment operator. More...

doublereal	atomicWeight (int m) const
	Atomic weight of element m. More...

int	atomicNumber (int m) const
	Atomic number of element m. More...

doublereal	entropyElement298 (int m) const
	Entropy at 298.15 K and 1 bar of stable state of the element. More...

int	elementType (int m) const
	Return the element constraint type. More...

int	changeElementType (int m, int elem_type)
	Change the element type of the mth constraint. More...

const vector_fp &	atomicWeights () const
	vector of element atomic weights More...

int	nElements () const
	Inline function that returns the number of elements in the object. More...

int	elementIndex (const std::string &name) const
	Function that returns the index of an element. More...

std::string	elementName (int m) const
	Name of the element with index `m`. More...

const std::vector< std::string > &	elementNames () const
	Returns a string vector containing the element names. More...

void	addElement (const std::string &symbol, doublereal weight=-12345.0)
	Add an element to the current set of elements in the current object. More...

void	addElement (const XML_Node &e)
	Add an element to the current set of elements in the current object. More...

void	addUniqueElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element only if the element hasn't been added before. More...

void	addUniqueElement (const XML_Node &e)
	Add an element to the current set of elements in the current object. More...

void	addElementsFromXML (const XML_Node &phase)
	Add multiple elements from a XML_Node phase description. More...

void	freezeElements ()
	Prohibit addition of more elements, and prepare to add species. More...

bool	elementsFrozen () const
	True if freezeElements has been called. More...

void	clear ()
	Remove all elements. More...

bool	ready () const
	True if both elements and species have been frozen. More...

void	subscribe ()
	subscribe to this object More...

int	unsubscribe ()
	unsubscribe to this object More...

int	reportSubscriptions () const
	report the number of subscriptions More...

Static Public Member Functions
static double	LookupWtElements (const std::string &ename)
	Static function to look up an atomic weight. More...

Static Public Attributes
static std::vector< Elements * >	Global_Elements_List
	Vector of pointers to Elements Objects. More...

Protected Attributes
int	m_mm
	Number of elements. More...

bool	m_elementsFrozen
	boolean indicating completion of object More...

vector_fp	m_atomicWeights
	Vector of element atomic weights: More...

vector_int	m_atomicNumbers
	Vector of element atomic numbers: More...

std::vector< std::string >	m_elementNames
	Vector of strings containing the names of the elements. More...

vector_fp	m_entropy298
	Entropy at 298.15 K and 1 bar of stable state. More...

vector_int	m_elem_type
	Vector of element types. More...

int	numSubscribers
	Number of Constituents Objects that use this object. More...

Friends
class	Constituents

Detailed Description

Object containing the elements that make up species in a phase.

Class Elements manages the elements that are part of a chemistry specification. This class may support calculations employing Multiple phases. In this case, a single Elements object may be shared by more than one Constituents class. Reactions between the phases may then be described using stoichiometry base on the same Elements class object.

The member functions return information about the elements described in a particular instantiation of the class.

Deprecated:: The functionality of this class was merged into class Phase in Cantera 2.0. This class will be removed in Cantera 2.2.

Definition at line 116 of file Elements.h.

Constructor & Destructor Documentation

Elements ( )

Default constructor for the elements class.

Definition at line 213 of file Elements.cpp.

References Cantera::warn_deprecated().

~Elements ( )

Default destructor for the elements class.

Definition at line 229 of file Elements.cpp.

References Elements::numSubscribers.

Elements ( const Elements & right )

copy constructor

This copy constructor just calls the assignment operator for this class. It sets the number of subscribers to zer0.

Parameters

right Reference to the object to be copied.

Definition at line 236 of file Elements.cpp.

References Elements::operator=().

Member Function Documentation

Elements & operator= ( const Elements & right )

Assignment operator.

This is the assignment operator for the Elements class. Right now we pretty much do a straight uncomplicated assignment. However, subscribers are not mucked with, as they have to do with the address of the object to be subscribed to

Parameters

right Reference to the object to be copied.

Definition at line 244 of file Elements.cpp.

References Elements::m_atomicNumbers, Elements::m_atomicWeights, Elements::m_elem_type, Elements::m_elementNames, Elements::m_elementsFrozen, Elements::m_entropy298, Elements::m_mm, and Elements::numSubscribers.

Referenced by Elements::Elements().

doublereal LookupWtElements ( const std::string & ename )

static

Static function to look up an atomic weight.

This static function looks up the argument string in the database above and returns the associated molecular weight. The data are from the periodic table.

Note: The idea behind this function is to provide a unified source for the element atomic weights. This helps to ensure that mass is conserved.

Parameters

ename String, Only the first 3 characters are significant

Returns: Return value contains the atomic weight of the element If a match for the string is not found, a value of -1.0 is returned.

Exceptions

CanteraError If a match is not found, a CanteraError is thrown as well

Definition at line 162 of file Elements.cpp.

References awData::atomicWeight, and Cantera::aWTable.

Referenced by Elements::addElement(), and Elements::addUniqueElement().

doublereal atomicWeight ( int m ) const

inline

Atomic weight of element m.

Parameters

m	element index

Definition at line 174 of file Elements.h.

References Elements::m_atomicWeights.

int atomicNumber ( int m ) const

inline

Atomic number of element m.

Parameters

m	element index

Definition at line 182 of file Elements.h.

References Elements::m_atomicNumbers.

doublereal entropyElement298 ( int m ) const

Entropy at 298.15 K and 1 bar of stable state of the element.

units J kmol-1 K-1

Parameters

m	Element index

Definition at line 309 of file Elements.cpp.

References AssertThrowMsg, AssertTrace, ENTROPY298_UNKNOWN, Elements::m_entropy298, and Elements::m_mm.

int elementType ( int m ) const

Return the element constraint type.

Possible types include:

CT_ELEM_TYPE_ABSPOS 0 CT_ELEM_TYPE_ELECTRONCHARGE 1 CT_ELEM_TYPE_CHARGENEUTRALITY 2 CT_ELEM_TYPE_LATTICERATIO 3 CT_ELEM_TYPE_KINETICFROZEN 4 CT_ELEM_TYPE_SURFACECONSTRAINT 5 CT_ELEM_TYPE_OTHERCONSTRAINT 6

The default is CT_ELEM_TYPE_ABSPOS

Parameters

m	Element index

Returns: Returns the element type

Possible types include:

CT_ELEM_TYPE_TURNEDOFF -1 CT_ELEM_TYPE_ABSPOS 0 CT_ELEM_TYPE_ELECTRONCHARGE 1 CT_ELEM_TYPE_CHARGENEUTRALITY 2 CT_ELEM_TYPE_LATTICERATIO 3 CT_ELEM_TYPE_KINETICFROZEN 4 CT_ELEM_TYPE_SURFACECONSTRAINT 5 CT_ELEM_TYPE_OTHERCONSTRAINT 6

The default is CT_ELEM_TYPE_ABSPOS

Definition at line 333 of file Elements.cpp.

References Elements::m_elem_type.

int changeElementType	(	int	m,
		int	elem_type
	)

Change the element type of the mth constraint.

Reassigns an element type

Parameters

m	Element index
elem_type	New elem type to be assigned

Returns: Returns the old element type

Definition at line 347 of file Elements.cpp.

References Elements::m_elem_type.

const vector_fp& atomicWeights ( ) const

inline

vector of element atomic weights

Definition at line 227 of file Elements.h.

References Elements::m_atomicWeights.

int nElements ( ) const

inline

Inline function that returns the number of elements in the object.

Returns: int: The number of elements in the object.

Definition at line 236 of file Elements.h.

References Elements::m_mm.

Referenced by Elements::elementName().

int elementIndex ( const std::string & name ) const

Function that returns the index of an element.

Index of element named name. The index is an integer assigned to each element in the order it was added, beginning with 0 for the first element. If name is not the name of an element in the set, then the value -1 is returned.

Parameters

name	String containing the index.

Definition at line 285 of file Elements.cpp.

References Elements::m_elementNames, and Elements::m_mm.

string elementName ( int m ) const

Name of the element with index m.

Parameters

m	Element index. If m < 0 or m >= nElements() an exception is thrown.

Definition at line 300 of file Elements.cpp.

References Cantera::int2str(), Elements::m_elementNames, and Elements::nElements().

const std::vector<std::string>& elementNames ( ) const

inline

Returns a string vector containing the element names.

Returns a read-only reference to the vector of element names.

Returns: const vector<string>& : The vector contains the element names in their indexed order.

Definition at line 264 of file Elements.h.

References Elements::m_elementNames.

void addElement	(	const std::string &	symbol,
		doublereal	weight = `-12345.0`
	)

Add an element to the current set of elements in the current object.

The default weight is a special value, which will cause the routine to look up the actual weight via a string lookup.

There are two interfaces to this routine. The XML interface looks up the required parameters for the regular interface and then calls the base routine.

Parameters

symbol	string symbol for the element.
weight	Atomic weight of the element. If no argument is provided, a lookup is attempted.

Definition at line 368 of file Elements.cpp.

References CT_ELEM_TYPE_ABSPOS, CT_ELEM_TYPE_ELECTRONCHARGE, Elements::LookupWtElements(), Elements::m_atomicWeights, Elements::m_elem_type, Elements::m_elementNames, Elements::m_elementsFrozen, and Elements::m_mm.

Referenced by Elements::addElement().

void addElement ( const XML_Node & e )

Add an element to the current set of elements in the current object.

Parameters

e	Reference to the XML_Node containing the element information The node name is the element symbol and the atomWt attribute is used as the atomic weight.

Definition at line 392 of file Elements.cpp.

References Elements::addElement(), and Cantera::fpValue().

void addUniqueElement	(	const std::string &	symbol,
		doublereal	weight = `-12345.0`,
		int	atomicNumber = `0`,
		doublereal	entropy298 = `ENTROPY298_UNKNOWN`,
		int	elem_type = `CT_ELEM_TYPE_ABSPOS`
	)

Add an element only if the element hasn't been added before.

This is accomplished via a string match on symbol.

Parameters

symbol	string symbol for the element.
weight	Atomic weight of the element. If no argument is provided, a lookup is attempted.
atomicNumber	defaults to 0
entropy298	Value of the entropy at 298 and 1 bar of the element in its most stable form. The default is to specify an ENTROPY298_UNKNOWN value, which will cause a throw error if its ever needed.
elem_type	New elem type to be assigned. The default is a regular element, CT_ELEM_TYPE_ABSPOS

Definition at line 413 of file Elements.cpp.

References CT_ELEM_TYPE_ELECTRONCHARGE, Elements::LookupWtElements(), Elements::m_atomicNumbers, Elements::m_atomicWeights, Elements::m_elem_type, Elements::m_elementNames, Elements::m_elementsFrozen, Elements::m_entropy298, and Elements::m_mm.

Referenced by Elements::addElementsFromXML(), and Elements::addUniqueElement().

void addUniqueElement ( const XML_Node & e )

Add an element to the current set of elements in the current object.

Parameters

e	Reference to the XML_Node containing the element information The node name is the element symbol and the atomWt attribute is used as the atomic weight.

Definition at line 465 of file Elements.cpp.

References Elements::addUniqueElement(), XML_Node::child(), ENTROPY298_UNKNOWN, Cantera::fpValue(), Cantera::fpValueCheck(), XML_Node::hasAttrib(), XML_Node::hasChild(), and Cantera::stripws().

void addElementsFromXML ( const XML_Node & phase )

Add multiple elements from a XML_Node phase description.

Parameters

phase XML_Node reference to a phase

Definition at line 522 of file Elements.cpp.

References Elements::addUniqueElement(), XML_Node::child(), XML_Node::findByAttr(), Cantera::get_XML_File(), ctml::getStringArray(), XML_Node::hasAttrib(), XML_Node::hasChild(), and XML_Node::root().

void freezeElements ( )

Prohibit addition of more elements, and prepare to add species.

Definition at line 270 of file Elements.cpp.

References Elements::m_elementsFrozen.

bool elementsFrozen ( ) const

True if freezeElements has been called.

Definition at line 491 of file Elements.cpp.

References Elements::m_elementsFrozen.

void clear ( )

Remove all elements.

Definition at line 501 of file Elements.cpp.

References Elements::m_atomicWeights, Elements::m_elem_type, Elements::m_elementNames, Elements::m_elementsFrozen, Elements::m_entropy298, and Elements::m_mm.

bool ready ( ) const

True if both elements and species have been frozen.

Definition at line 516 of file Elements.cpp.

References Elements::m_elementsFrozen.

void subscribe ( )

subscribe to this object

Increment by one the number of subscriptions to this object.

Definition at line 581 of file Elements.cpp.

References Elements::numSubscribers.

int unsubscribe ( )

unsubscribe to this object

decrement by one the number of subscriptions to this object.

Definition at line 585 of file Elements.cpp.

References Elements::numSubscribers.

int reportSubscriptions ( ) const

report the number of subscriptions

Definition at line 590 of file Elements.cpp.

References Elements::numSubscribers.

Member Data Documentation

int m_mm

protected

Number of elements.

Definition at line 359 of file Elements.h.

Referenced by Elements::addElement(), Elements::addUniqueElement(), Elements::clear(), Elements::elementIndex(), Elements::entropyElement298(), Elements::nElements(), and Elements::operator=().

bool m_elementsFrozen

protected

boolean indicating completion of object

If this is true, then no elements may be added to the object.

Definition at line 367 of file Elements.h.

Referenced by Elements::addElement(), Elements::addUniqueElement(), Elements::clear(), Elements::elementsFrozen(), Elements::freezeElements(), Elements::operator=(), and Elements::ready().

vector_fp m_atomicWeights

protected

Vector of element atomic weights:

units = kg / kmol

Definition at line 374 of file Elements.h.

Referenced by Elements::addElement(), Elements::addUniqueElement(), Elements::atomicWeight(), Elements::atomicWeights(), Elements::clear(), and Elements::operator=().

vector_int m_atomicNumbers

protected

Vector of element atomic numbers:

Definition at line 380 of file Elements.h.

Referenced by Elements::addUniqueElement(), Elements::atomicNumber(), and Elements::operator=().

std::vector<std::string> m_elementNames

protected

Vector of strings containing the names of the elements.

Note, a string search is the primary way to identify elements.

Definition at line 386 of file Elements.h.

Referenced by Elements::addElement(), Elements::addUniqueElement(), Elements::clear(), Elements::elementIndex(), Elements::elementName(), Elements::elementNames(), and Elements::operator=().

vector_fp m_entropy298

protected

Entropy at 298.15 K and 1 bar of stable state.

units J kmol-1

Definition at line 392 of file Elements.h.

Referenced by Elements::addUniqueElement(), Elements::clear(), Elements::entropyElement298(), and Elements::operator=().

vector_int m_elem_type

protected

Vector of element types.

Definition at line 395 of file Elements.h.

Referenced by Elements::addElement(), Elements::addUniqueElement(), Elements::changeElementType(), Elements::clear(), Elements::elementType(), and Elements::operator=().

int numSubscribers

protected

Number of Constituents Objects that use this object.

Number of Constituents Objects that require this Elements object to complete its definition. The destructor checks to see that this is equal to zero. when the element object is released.

Definition at line 404 of file Elements.h.

Referenced by Elements::operator=(), Elements::reportSubscriptions(), Elements::subscribe(), Elements::unsubscribe(), and Elements::~Elements().

vector< Elements * > Global_Elements_List

static

Vector of pointers to Elements Objects.

Definition at line 412 of file Elements.h.

The documentation for this class was generated from the following files:

Public Member Functions

Static Public Member Functions

Static Public Attributes

Protected Attributes

Friends

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation