144 std::string
id()
const;
150 void setID(
const std::string&
id);
156 std::string
name()
const;
160 void setName(
const std::string& nm);
235 doublereal
nAtoms(
size_t k,
size_t m)
const;
241 void getAtoms(
size_t k,
double* atomArray)
const;
290 void saveState(
size_t lenstate, doublereal* state)
const;
299 void restoreState(
size_t lenstate,
const doublereal* state);
334 void setState_TRX(doublereal t, doublereal dens,
const doublereal* x);
348 void setState_TRY(doublereal t, doublereal dens,
const doublereal* y);
363 void setState_TNX(doublereal t, doublereal n,
const doublereal* x);
411 virtual double size(
size_t k)
const {
413 "To be removed from class Phase after Cantera 2.4. " 414 "Cast object as SurfPhase to resolve this warning.");
623 if (density_ > 0.0) {
627 "density must be positive. density = {}", density_);
642 "temperature must be positive. T = {}", temp);
655 doublereal
mean_X(
const doublereal*
const Q)
const;
691 size_t addElement(
const std::string& symbol, doublereal weight=-12345.0,
705 virtual bool addSpecies(shared_ptr<Species> spec);
714 virtual void modifySpecies(
size_t k, shared_ptr<Species> spec);
719 shared_ptr<Species>
species(
const std::string&
name)
const;
724 shared_ptr<Species>
species(
size_t k)
const;
738 struct UndefElement {
enum behavior {
748 virtual bool ready()
const;
801 std::map<std::string, shared_ptr<Species> > m_species;
Phase()
Default constructor.
std::map< std::string, doublereal > compositionMap
Map connecting a string name with a double.
const vector_fp & molecularWeights() const
Return a const reference to the internal vector of molecular weights.
virtual void setMoleFractions_NoNorm(const doublereal *const x)
Set the mole fractions to the specified values without normalizing.
vector_fp m_y
Mass fractions of the species.
void setState_RY(doublereal rho, doublereal *y)
Set the density (kg/m^3) and mass fractions.
doublereal molarVolume() const
Molar volume (m^3/kmol).
std::vector< std::string > m_elementNames
element names
size_t nElements() const
Number of elements.
void restoreState(const vector_fp &state)
Restore a state saved on a previous call to saveState.
virtual double size(size_t k) const
void setState_TRY(doublereal t, doublereal dens, const doublereal *y)
Set the internally stored temperature (K), density, and mass fractions.
void getMassFractions(doublereal *const y) const
Get the species mass fractions.
vector_fp m_atomicWeights
element atomic weights (kg kmol-1)
doublereal temperature() const
Temperature (K).
const doublereal * massFractions() const
Return a const pointer to the mass fraction array.
size_t speciesIndex(const std::string &name) const
Returns the index of a species named 'name' within the Phase object.
void saveState(vector_fp &state) const
Save the current internal state of the phase.
doublereal moleFraction(size_t k) const
Return the mole fraction of a single species.
vector_fp m_speciesCharge
Vector of species charges. length m_kk.
size_t elementIndex(const std::string &name) const
Return the index of element named 'name'.
doublereal sum_xlogx() const
Evaluate .
vector_fp m_entropy298
Entropy at 298.15 K and 1 bar of stable state pure elements (J kmol-1)
compositionMap getMoleFractionsByName(double threshold=0.0) const
Get the mole fractions by name.
Class XML_Node is a tree-based representation of the contents of an XML file.
Contains the getElementWeight function and the definitions of element constraint types.
std::map< std::string, size_t > m_speciesIndices
Map of species names to indices.
void checkSpeciesIndex(size_t k) const
Check that the specified species index is in range.
void warn_deprecated(const std::string &method, const std::string &extra)
Print a warning indicating that method is deprecated.
size_t nSpecies() const
Returns the number of species in the phase.
virtual doublereal density() const
Density (kg/m^3).
doublereal m_mmw
mean molecular weight of the mixture (kg kmol-1)
Class Phase is the base class for phases of matter, managing the species and elements in a phase...
#define CT_ELEM_TYPE_ABSPOS
Normal element constraint consisting of positive coefficients for the formula matrix.
virtual bool ready() const
Returns a bool indicating whether the object is ready for use.
UndefElement::behavior m_undefinedElementBehavior
Flag determining behavior when adding species with an undefined element.
std::string m_name
Name of the phase.
const std::vector< std::string > & speciesNames() const
Return a const reference to the vector of species names.
doublereal mean_X(const doublereal *const Q) const
Evaluate the mole-fraction-weighted mean of an array Q.
int atomicNumber(size_t m) const
Atomic number of element m.
void setName(const std::string &nm)
Sets the string name for the phase.
std::vector< int > vector_int
Vector of ints.
doublereal elementalMoleFraction(const size_t m) const
Elemental mole fraction of element m.
void throwUndefinedElements()
Set the behavior when adding a species containing undefined elements to throw an exception.
int m_stateNum
State Change variable.
size_t m_ndim
Dimensionality of the phase.
doublereal atomicWeight(size_t m) const
Atomic weight of element m.
void ignoreUndefinedElements()
Set behavior when adding a species containing undefined elements to just skip the species...
std::vector< std::string > m_speciesNames
Vector of the species names.
void setState_TRX(doublereal t, doublereal dens, const doublereal *x)
Set the internally stored temperature (K), density, and mole fractions.
void getAtoms(size_t k, double *atomArray) const
Get a vector containing the atomic composition of species k.
void checkElementArraySize(size_t mm) const
Check that an array size is at least nElements().
doublereal molarDensity() const
Molar density (kmol/m^3).
shared_ptr< Species > species(const std::string &name) const
Return the Species object for the named species.
std::string speciesName(size_t k) const
Name of the species with index k.
virtual void compositionChanged()
Apply changes to the state which are needed after the composition changes.
doublereal entropyElement298(size_t m) const
Entropy of the element in its standard state at 298 K and 1 bar.
std::string speciesSPName(int k) const
Returns the expanded species name of a species, including the phase name This is guaranteed to be uni...
const doublereal * moleFractdivMMW() const
Returns a const pointer to the start of the moleFraction/MW array.
void setMoleFractionsByName(const compositionMap &xMap)
Set the species mole fractions by name.
ValueCache m_cache
Cached for saved calculations within each ThermoPhase.
void setMassFractionsByName(const compositionMap &yMap)
Set the species mass fractions by name.
virtual void modifySpecies(size_t k, shared_ptr< Species > spec)
Modify the thermodynamic data associated with a species.
Base class for exceptions thrown by Cantera classes.
void setState_TNX(doublereal t, doublereal n, const doublereal *x)
Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions.
int stateMFNumber() const
Return the State Mole Fraction Number.
virtual void invalidateCache()
Invalidate any cached values which are normally updated only when a change in state is detected...
virtual void setConcentrations(const doublereal *const conc)
Set the concentrations to the specified values within the phase.
virtual void setMoleFractions(const doublereal *const x)
Set the mole fractions to the specified values.
doublereal concentration(const size_t k) const
Concentration of species k.
virtual bool addSpecies(shared_ptr< Species > spec)
Add a Species to this Phase.
void getMoleFractions(doublereal *const x) const
Get the species mole fraction vector.
virtual void setMolarDensity(const doublereal molarDensity)
Set the internally stored molar density (kmol/m^3) of the phase.
XML_Node & xml() const
Returns a const reference to the XML_Node that describes the phase.
virtual void setConcentrationsNoNorm(const double *const conc)
Set the concentrations without ignoring negative concentrations.
compositionMap getMassFractionsByName(double threshold=0.0) const
Get the mass fractions by name.
#define ENTROPY298_UNKNOWN
Number indicating we don't know the entropy of the element in its most stable state at 298...
virtual void setMassFractions_NoNorm(const doublereal *const y)
Set the mass fractions to the specified values without normalizing.
void setNDim(size_t ndim)
Set the number of spatial dimensions (1, 2, or 3).
void setState_TX(doublereal t, doublereal *x)
Set the internally stored temperature (K) and mole fractions.
vector_int m_elem_type
Vector of element types.
doublereal elementalMassFraction(const size_t m) const
Elemental mass fraction of element m.
void setMolecularWeight(const int k, const double mw)
Set the molecular weight of a single species to a given value.
doublereal chargeDensity() const
Charge density [C/m^3].
std::string id() const
Return the string id for the phase.
size_t addElement(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.
void checkSpeciesArraySize(size_t kk) const
Check that an array size is at least nSpecies().
vector_fp m_molwts
species molecular weights (kg kmol-1)
void setState_TY(doublereal t, doublereal *y)
Set the internally stored temperature (K) and mass fractions.
std::vector< double > vector_fp
Turn on the use of stl vectors for the basic array type within cantera Vector of doubles.
doublereal meanMolecularWeight() const
The mean molecular weight. Units: (kg/kmol)
void addUndefinedElements()
Set behavior when adding a species containing undefined elements to add those elements to the phase...
size_t m_mm
Number of elements.
virtual void setTemperature(const doublereal temp)
Set the internally stored temperature of the phase (K).
std::string m_id
ID of the phase.
doublereal m_dens
Density (kg m-3).
vector_fp m_ym
m_ym[k] = mole fraction of species k divided by the mean molecular weight of mixture.
int elementType(size_t m) const
Return the element constraint type Possible types include:
void getMolecularWeights(vector_fp &weights) const
Copy the vector of molecular weights into vector weights.
XML_Node * m_xml
XML node containing the XML info for this phase.
std::string name() const
Return the name of the phase.
vector_int m_atomicNumbers
element atomic numbers
size_t nDim() const
Returns the number of spatial dimensions (1, 2, or 3)
doublereal m_temp
Temperature (K). This is an independent variable.
virtual void setMassFractions(const doublereal *const y)
Set the mass fractions to the specified values and normalize them.
vector_fp m_rmolwts
inverse of species molecular weights (kmol kg-1)
vector_fp m_speciesComp
Atomic composition of the species.
void setXMLdata(XML_Node &xmlPhase)
Stores the XML tree information for the current phase.
void setState_RX(doublereal rho, doublereal *x)
Set the density (kg/m^3) and mole fractions.
size_t m_kk
Number of species in the phase.
int changeElementType(int m, int elem_type)
Change the element type of the mth constraint Reassigns an element type.
void setID(const std::string &id)
Set the string id for the phase.
Declaration for class Cantera::Species.
doublereal molecularWeight(size_t k) const
Molecular weight of species k.
Namespace for the Cantera kernel.
void getConcentrations(doublereal *const c) const
Get the species concentrations (kmol/m^3).
doublereal nAtoms(size_t k, size_t m) const
Number of atoms of element m in species k.
void setState_TR(doublereal t, doublereal rho)
Set the internally stored temperature (K) and density (kg/m^3)
const std::vector< std::string > & elementNames() const
Return a read-only reference to the vector of element names.
const vector_fp & atomicWeights() const
Return a read-only reference to the vector of atomic weights.
doublereal charge(size_t k) const
Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the...
Definitions for the classes that are thrown when Cantera experiences an error condition (also contain...
std::string elementName(size_t m) const
Name of the element with index m.
void checkElementIndex(size_t m) const
Check that the specified element index is in range.
virtual void setDensity(const doublereal density_)
Set the internally stored density (kg/m^3) of the phase.
doublereal massFraction(size_t k) const
Return the mass fraction of a single species.