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Changed the hame of setLatticeMoleFraction to setLatticeMoleFractionByName
This commit is contained in:
Harry Moffat 2010-08-23 17:43:43 +00:00
parent 21ebf88766
commit 92e460ca17
2 changed files with 130 additions and 6 deletions
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2
Cantera/src/thermo/LatticeSolidPhase.cpp
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@ -371,7 +371,7 @@ namespace Cantera {
}
}
//====================================================================================================================
void LatticeSolidPhase::setLatticeMoleFractions(int nn, std::string x) {
void LatticeSolidPhase::setLatticeMoleFractionsByName(int nn, std::string x) {
m_lattice[nn]->setMoleFractionsByName(x);
int n, k, loc=0, nsp;
doublereal ndens;

134
Cantera/src/thermo/LatticeSolidPhase.h
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@ -252,14 +252,34 @@ namespace Cantera {
*/
virtual void getMoleFractions(doublereal * const x) const;
//! The mole fraction of species k.
/*!
* If k is ouside the valid
* range, an exception will be thrown. Note that it is
* somewhat more efficent to call getMoleFractions if the
* mole fractions of all species are desired.
* @param k species index
*/
doublereal moleFraction(const int k) const {
return err("not implemented");
}
//! Get the species mass fractions.
/*!
* @param y On return, y contains the mass fractions. Array \a y must have a length
* greater than or equal to the number of species.
*/
void getMassFractions(doublereal* const y) const {
err("not implemented");
}
}
//! Mass fraction of species k.
/*!
* If k is outside the valid range, an exception will be thrown. Note that it is
* somewhat more efficent to call getMassFractions if the mass fractions of all species are desired.
*
* @param k species index
*/
doublereal massFraction(const int k) const {
return err("not implemented");
}
@ -306,16 +326,98 @@ namespace Cantera {
err("not implemented");
}
//! This method returns an array of generalized activity concentrations
/*!
* The generalized activity concentrations,
* \f$ C^a_k \f$, are defined such that \f$ a_k = C^a_k /
* C^0_k, \f$ where \f$ C^0_k \f$ is a standard concentration
* defined below and \f$ a_k \f$ are activities used in the
* thermodynamic functions. These activity (or generalized)
* concentrations are used by kinetics manager classes to compute the forward and
* reverse rates of elementary reactions. Note that they may
* or may not have units of concentration --- they might be
* partial pressures, mole fractions, or surface coverages,
* for example.
*
* @param c Output array of generalized concentrations. The
* units depend upon the implementation of the
* reaction rate expressions within the phase.
*/
virtual void getActivityConcentrations(doublereal* c) const;
//! Get the array of non-dimensional molar-based activity coefficients at
//! the current solution temperature, pressure, and solution concentration.
/*!
* @param ac Output vector of activity coefficients. Length: m_kk.
*/
virtual void getActivityCoefficients(doublereal* ac) const;
//! Get the species chemical potentials. Units: J/kmol.
/*!
* This function returns a vector of chemical potentials of the
* species in solution at the current temperature, pressure
* and mole fraction of the solution.
*
* @param mu Output vector of species chemical
* potentials. Length: m_kk. Units: J/kmol
*/
virtual void getChemPotentials(doublereal* mu) const;
//! Get the array of standard state chemical potentials at unit activity for the species
//! at their standard states at the current <I>T</I> and <I>P</I> of the solution.
/*!
* These are the standard state chemical potentials \f$ \mu^0_k(T,P)
* \f$. The values are evaluated at the current
* temperature and pressure of the solution
*
* @param mu0 Output vector of chemical potentials.
* Length: m_kk.
*/
virtual void getStandardChemPotentials(doublereal* mu0) const;
//! Return the standard concentration for the kth species
/*!
* The standard concentration \f$ C^0_k \f$ used to normalize
* the activity (i.e., generalized) concentration. In many cases, this quantity
* will be the same for all species in a phase - for example,
* for an ideal gas \f$ C^0_k = P/\hat R T \f$. For this
* reason, this method returns a single value, instead of an
* array. However, for phases in which the standard
* concentration is species-specific (e.g. surface species of
* different sizes), this method may be called with an
* optional parameter indicating the species.
*
* @param k Optional parameter indicating the species. The default
* is to assume this refers to species 0.
* @return
* Returns the standard concentration. The units are by definition
* dependent on the ThermoPhase and kinetics manager representation.
*/
virtual doublereal standardConcentration(int k=0) const;
//! Natural logarithm of the standard concentration of the kth species.
/*!
* @param k index of the species (defaults to zero)
*/
virtual doublereal logStandardConc(int k=0) const;
//! Initialize the ThermoPhase object after all species have been set up
/*!
* @internal Initialize.
*
* This method is provided to allow
* subclasses to perform any initialization required after all
* species have been added. For example, it might be used to
* resize internal work arrays that must have an entry for
* each species. The base class implementation does nothing,
* and subclasses that do not require initialization do not
* need to overload this method. When importing a CTML phase
* description, this method is called from ThermoPhase::initThermoXML(),
* which is called from importPhase(),
* just prior to returning from function importPhase().
*
* @see importCTML.cpp
*/
virtual void initThermo();
//! Add in species from Slave phases
@ -326,9 +428,31 @@ namespace Cantera {
*/
virtual void installSlavePhases(Cantera::XML_Node* phaseNode);
//! Set equation of state parameter values from XML entries.
/*!
*
* This method is called by function importPhase() in
* file importCTML.cpp when processing a phase definition in
* an input file. It should be overloaded in subclasses to set
* any parameters that are specific to that particular phase
* model. Note, this method is called before the phase is
* initialzed with elements and/or species.
*
* @param eosdata An XML_Node object corresponding to
* the "thermo" entry for this phase in the input file.
*/
virtual void setParametersFromXML(const XML_Node& eosdata);
void setLatticeMoleFractions(int n, std::string x);
//! Set the Lattice mole fractions using a string
/*!
*
* @param n Integer value of the lattice whose mole fractions are being set
* @param x string comtaining Name:value pairs that will specify the mole fractions
* of species on a particular lattice
*/
void setLatticeMoleFractionsByName(int n, std::string x);
#ifdef H298MODIFY_CAPABILITY
@ -339,7 +463,7 @@ namespace Cantera {
* of the species from its constituent elements in their standard states at 298 K and 1 bar.
*
* @param k Species k
* @param HF298New Specify the new value of the Heat of Formation at 298K and 1 bar
* @param Hf298New Specify the new value of the Heat of Formation at 298K and 1 bar
*/
virtual void modifyOneHf298SS(const int k, const doublereal Hf298New) {
m_spthermo->modifyOneHf298(k, Hf298New);