Added constructors for direct initialization of the IdealGasPhase object.
Moved destructor to .cpp file.
This commit is contained in:
Harry Moffat
parent
e48bd48c4e
commit
503a12b7aa
3 changed files with 113 additions and 87 deletions
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@ -6,7 +6,6 @@
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*/
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// Copyright 2001 California Institute of Technology
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#ifndef CT_IDEALGASPHASE_H
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#define CT_IDEALGASPHASE_H
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@ -18,7 +17,6 @@
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namespace Cantera
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{
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//! Class %IdealGasPhase represents low-density gases that obey the
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//! ideal gas equation of state.
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/*!
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@ -284,19 +282,19 @@ namespace Cantera
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* object named silane is given below.
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*
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* @verbatim
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<!-- phase silane -->
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<phase dim="3" id="silane">
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<elementArray datasrc="elements.xml"> Si H He </elementArray>
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<speciesArray datasrc="#species_data">
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H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6
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H2SISIH2 SI3H8 SI2 SI3
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</speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<thermo model="IdealGas"/>
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<kinetics model="GasKinetics"/>
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<transport model="None"/>
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</phase>
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@endverbatim
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<!-- phase silane -->
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<phase dim="3" id="silane">
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<elementArray datasrc="elements.xml"> Si H He </elementArray>
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<speciesArray datasrc="#species_data">
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H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6
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H2SISIH2 SI3H8 SI2 SI3
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</speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<thermo model="IdealGas"/>
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<kinetics model="GasKinetics"/>
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<transport model="None"/>
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</phase>
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@endverbatim
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*
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* The model attribute "IdealGas" of the thermo XML element identifies the phase as
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* being of the type handled by the IdealGasPhase object.
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@ -304,7 +302,7 @@ namespace Cantera
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* @ingroup thermoprops
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*
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*/
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class IdealGasPhase : public ThermoPhase
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class IdealGasPhase: public ThermoPhase
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{
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public:
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@ -312,6 +310,32 @@ public:
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//! Default empty Constructor
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IdealGasPhase();
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//! Construct and initialize an IdealGasPhase ThermoPhase object
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//! directly from an ASCII input file
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/*!
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* Working constructors
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*
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* The two constructors below are a direct way that
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* the phase can initialize itself. They are shells that call
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* the routine initThermo(), with a reference to the
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* XML database to get the info for the phase.
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*
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* @param inputFile Name of the input file containing the phase XML data
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* to set up the object
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* @param id ID of the phase in the input file. Defaults to the
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* empty string.
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*/
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IdealGasPhase(const std::string& inputFile, const std::string& id = "");
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//! Construct and initialize an IdealGasPhase ThermoPhase object
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//! directly from an XML database
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/*!
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* @param phaseRef XML phase node containing the description of the phase
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* @param id id attribute containing the name of the phase.
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* (default is the empty string)
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*/
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IdealGasPhase(XML_Node& phaseRef, const std::string& id = "");
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//! Copy Constructor
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/*!
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* Copy constructor for the object. Constructed
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@ -323,7 +347,6 @@ public:
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*/
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IdealGasPhase(const IdealGasPhase& right);
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//! Assignment operator
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/*!
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* Assignment operator for the object. Constructed
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@ -332,10 +355,10 @@ public:
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*
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* @param right Object to be copied.
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*/
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IdealGasPhase& operator=(const IdealGasPhase& right);
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IdealGasPhase& operator=(const IdealGasPhase& right);
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//! Destructor
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virtual ~IdealGasPhase() {}
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virtual ~IdealGasPhase();
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//! Duplicator from the %ThermoPhase parent class
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/*!
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@ -361,7 +384,6 @@ public:
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* @{
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*/
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//! Return the Molar enthalpy. Units: J/kmol.
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/*!
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* For an ideal gas mixture,
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@ -376,8 +398,7 @@ public:
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* \see SpeciesThermo
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*/
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virtual doublereal enthalpy_mole() const {
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return GasConstant * temperature() *
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mean_X(&enthalpy_RT_ref()[0]);
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return GasConstant * temperature() * mean_X(&enthalpy_RT_ref()[0]);
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}
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/**
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@ -498,7 +519,6 @@ public:
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return GasConstant * molarDensity() * temperature();
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}
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//! Set the pressure at constant temperature and composition.
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/*!
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* Units: Pa.
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@ -510,8 +530,7 @@ public:
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* @param p Pressure (Pa)
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*/
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virtual void setPressure(doublereal p) {
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setDensity(p * meanMolecularWeight()
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/(GasConstant * temperature()));
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setDensity(p * meanMolecularWeight() / (GasConstant * temperature()));
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}
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//! Returns the isothermal compressibility. Units: 1/Pa.
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@ -523,7 +542,7 @@ public:
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* For ideal gases it's equal to the inverse of the pressure
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*/
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virtual doublereal isothermalCompressibility() const {
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return 1.0/pressure();
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return 1.0 / pressure();
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}
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//! Return the volumetric thermal expansion coefficient. Units: 1/K.
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@ -535,7 +554,7 @@ public:
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* For ideal gases, it's equal to the inverse of the temperature.
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*/
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virtual doublereal thermalExpansionCoeff() const {
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return 1.0/temperature();
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return 1.0 / temperature();
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}
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//@}
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@ -601,14 +620,14 @@ public:
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* @return
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* Returns the standard Concentration in units of m3 kmol-1.
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*/
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virtual doublereal standardConcentration(size_t k=0) const;
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virtual doublereal standardConcentration(size_t k = 0) const;
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//! Returns the natural logarithm of the standard
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//! concentration of the kth species
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/*!
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* @param k index of the species. (defaults to zero)
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*/
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virtual doublereal logStandardConc(size_t k=0) const;
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virtual doublereal logStandardConc(size_t k = 0) const;
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//! Get the array of non-dimensional activity coefficients at
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//! the current solution temperature, pressure, and solution concentration.
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@ -619,12 +638,10 @@ public:
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*/
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virtual void getActivityCoefficients(doublereal* ac) const;
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//@}
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/// @name Partial Molar Properties of the Solution ----------------------------------
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//@{
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//! Get the species chemical potentials. Units: J/kmol.
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/*!
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* This function returns a vector of chemical potentials of the
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@ -751,7 +768,6 @@ public:
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/// @name Thermodynamic Values for the Species Reference States ---------------------
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//@{
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//! Returns the vector of nondimensional
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//! enthalpies of the reference state at the current temperature
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//! of the solution and the reference pressure for the species.
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@ -816,7 +832,7 @@ public:
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* heat capacities at constant pressure for the species.
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* Length: m_kk
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*/
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virtual void getCp_R_ref(doublereal* cprt) const;
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virtual void getCp_R_ref(doublereal* cprt) const;
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//! Get the molar volumes of the species standard states at the current
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//! <I>T</I> and <I>P_ref</I> of the solution.
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@ -921,27 +937,27 @@ protected:
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doublereal m_p0;
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//! last value of the temperature processed by reference state
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mutable doublereal m_tlast;
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mutable doublereal m_tlast;
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//! Temporary storage for log of p/rt
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mutable doublereal m_logc0;
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//! Temporary storage for log of p/RT
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mutable doublereal m_logc0;
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//! Temporary storage for dimensionless reference state enthalpies
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mutable vector_fp m_h0_RT;
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mutable vector_fp m_h0_RT;
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//! Temporary storage for dimensionless reference state heat capacities
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mutable vector_fp m_cp0_R;
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mutable vector_fp m_cp0_R;
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//! Temporary storage for dimensionless reference state gibbs energies
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mutable vector_fp m_g0_RT;
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mutable vector_fp m_g0_RT;
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//! Temporary storage for dimensionless reference state entropies
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mutable vector_fp m_s0_R;
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mutable vector_fp m_s0_R;
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mutable vector_fp m_expg0_RT;
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mutable vector_fp m_expg0_RT;
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//! Temporary array containing internally calculated partial pressures
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mutable vector_fp m_pp;
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mutable vector_fp m_pp;
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private:
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@ -15,15 +15,35 @@ using namespace std;
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namespace Cantera
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{
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// Default empty Constructor
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IdealGasPhase::IdealGasPhase():
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IdealGasPhase::IdealGasPhase() :
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m_p0(-1.0),
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m_tlast(0.0),
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m_logc0(0.0)
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{
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}
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IdealGasPhase::IdealGasPhase(const std::string& inputFile, const std::string& id) :
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m_p0(-1.0),
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m_tlast(0.0),
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m_logc0(0.0)
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{
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initThermoFile(inputFile, id);
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}
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IdealGasPhase::IdealGasPhase(XML_Node& phaseRef, const std::string& id) :
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m_p0(-1.0),
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m_tlast(0.0),
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m_logc0(0.0)
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{
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initThermoXML(phaseRef, id);
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}
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IdealGasPhase::~IdealGasPhase()
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{
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}
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// Copy Constructor
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IdealGasPhase::IdealGasPhase(const IdealGasPhase& right):
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IdealGasPhase::IdealGasPhase(const IdealGasPhase& right) :
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m_p0(right.m_p0),
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m_tlast(right.m_tlast),
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m_logc0(right.m_logc0)
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@ -43,20 +63,19 @@ IdealGasPhase::IdealGasPhase(const IdealGasPhase& right):
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*
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* @param right Object to be copied.
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*/
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IdealGasPhase& IdealGasPhase::
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operator=(const IdealGasPhase& right)
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IdealGasPhase& IdealGasPhase::operator=(const IdealGasPhase& right)
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{
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if (&right != this) {
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ThermoPhase::operator=(right);
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m_p0 = right.m_p0;
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m_tlast = right.m_tlast;
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m_logc0 = right.m_logc0;
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m_h0_RT = right.m_h0_RT;
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m_cp0_R = right.m_cp0_R;
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m_g0_RT = right.m_g0_RT;
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m_s0_R = right.m_s0_R;
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m_expg0_RT= right.m_expg0_RT;
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m_pp = right.m_pp;
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m_p0 = right.m_p0;
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m_tlast = right.m_tlast;
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m_logc0 = right.m_logc0;
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m_h0_RT = right.m_h0_RT;
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m_cp0_R = right.m_cp0_R;
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m_g0_RT = right.m_g0_RT;
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m_s0_R = right.m_s0_R;
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m_expg0_RT = right.m_expg0_RT;
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m_pp = right.m_pp;
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}
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return *this;
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}
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@ -89,8 +108,7 @@ ThermoPhase* IdealGasPhase::duplMyselfAsThermoPhase() const
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*/
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doublereal IdealGasPhase::intEnergy_mole() const
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{
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return GasConstant * temperature()
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* (mean_X(&enthalpy_RT_ref()[0]) - 1.0);
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return GasConstant * temperature() * (mean_X(&enthalpy_RT_ref()[0]) - 1.0);
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}
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/*
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@ -106,8 +124,7 @@ doublereal IdealGasPhase::intEnergy_mole() const
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*/
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doublereal IdealGasPhase::entropy_mole() const
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{
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return GasConstant * (mean_X(&entropy_R_ref()[0]) -
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sum_xlogx() - std::log(pressure()/m_spthermo->refPressure()));
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return GasConstant * (mean_X(&entropy_R_ref()[0]) - sum_xlogx() - std::log(pressure() / m_spthermo->refPressure()));
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}
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/*
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@ -155,19 +172,17 @@ doublereal IdealGasPhase::cv_mole() const
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doublereal IdealGasPhase::cv_tr(doublereal atomicity) const
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{
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// k is the species number
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int dum = 0;
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int dum = 0;
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int type = 0;
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doublereal c[12];
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doublereal minTemp;
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doublereal maxTemp;
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doublereal refPressure;
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m_spthermo->reportParams(dum,type,c,minTemp,maxTemp,refPressure);
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m_spthermo->reportParams(dum, type, c, minTemp, maxTemp, refPressure);
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if (type != 111) {
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throw CanteraError("Error in IdealGasPhase.cpp",
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"cv_tr only supported for StatMech!. \n\n");
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throw CanteraError("Error in IdealGasPhase.cpp", "cv_tr only supported for StatMech!. \n\n");
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}
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// see reportParameters for specific details
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@ -179,7 +194,7 @@ doublereal IdealGasPhase::cv_tr(doublereal atomicity) const
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*/
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doublereal IdealGasPhase::cv_trans() const
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{
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return 1.5*GasConstant;
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return 1.5 * GasConstant;
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}
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/**
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@ -216,7 +231,7 @@ doublereal IdealGasPhase::cv_vib(const int k, const doublereal T) const
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{
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// k is the species number
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int dum = 0;
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int dum = 0;
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int type = 0;
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doublereal c[12];
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doublereal minTemp;
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@ -225,12 +240,11 @@ doublereal IdealGasPhase::cv_vib(const int k, const doublereal T) const
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c[0] = temperature();
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m_spthermo->reportParams(dum,type,c,minTemp,maxTemp,refPressure);
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m_spthermo->reportParams(dum, type, c, minTemp, maxTemp, refPressure);
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// basic sanity check
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if (type != 111) {
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throw CanteraError("Error in IdealGasPhase.cpp",
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"cv_vib only supported for StatMech!. \n\n");
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throw CanteraError("Error in IdealGasPhase.cpp", "cv_vib only supported for StatMech!. \n\n");
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}
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@ -249,7 +263,7 @@ doublereal IdealGasPhase::cv_vib(const int k, const doublereal T) const
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doublereal IdealGasPhase::standardConcentration(size_t k) const
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{
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double p = pressure();
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return p/(GasConstant * temperature());
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return p / (GasConstant * temperature());
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}
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/*
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@ -282,10 +296,10 @@ void IdealGasPhase::getStandardChemPotentials(doublereal* muStar) const
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{
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const vector_fp& gibbsrt = gibbs_RT_ref();
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scale(gibbsrt.begin(), gibbsrt.end(), muStar, _RT());
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double tmp = log(pressure() /m_spthermo->refPressure());
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tmp *= GasConstant * temperature();
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double tmp = log(pressure() / m_spthermo->refPressure());
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tmp *= GasConstant * temperature();
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for (size_t k = 0; k < m_kk; k++) {
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muStar[k] += tmp; // add RT*ln(P/P_0)
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muStar[k] += tmp; // add RT*ln(P/P_0)
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}
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}
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@ -300,7 +314,7 @@ void IdealGasPhase::getChemPotentials(doublereal* mu) const
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//const vector_fp& g_RT = gibbs_RT_ref();
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for (size_t k = 0; k < m_kk; k++) {
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xx = std::max(SmallNumber, moleFraction(k));
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mu[k] += rt*(log(xx));
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mu[k] += rt * (log(xx));
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}
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}
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@ -324,10 +338,10 @@ void IdealGasPhase::getPartialMolarEntropies(doublereal* sbar) const
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const vector_fp& _s = entropy_R_ref();
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doublereal r = GasConstant;
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scale(_s.begin(), _s.end(), sbar, r);
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doublereal logp = log(pressure()/m_spthermo->refPressure());
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doublereal logp = log(pressure() / m_spthermo->refPressure());
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for (size_t k = 0; k < m_kk; k++) {
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doublereal xx = std::max(SmallNumber, moleFraction(k));
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sbar[k] += r * (- logp - log(xx));
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sbar[k] += r * (-logp - log(xx));
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}
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}
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@ -340,7 +354,7 @@ void IdealGasPhase::getPartialMolarIntEnergies(doublereal* ubar) const
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const vector_fp& _h = enthalpy_RT_ref();
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doublereal rt = GasConstant * temperature();
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for (size_t k = 0; k < m_kk; k++) {
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ubar[k] = rt * (_h[k] - 1.0);
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ubar[k] = rt * (_h[k] - 1.0);
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}
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}
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@ -387,7 +401,7 @@ void IdealGasPhase::getEntropy_R(doublereal* sr) const
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{
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const vector_fp& _s = entropy_R_ref();
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copy(_s.begin(), _s.end(), sr);
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double tmp = log(pressure() /m_spthermo->refPressure());
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double tmp = log(pressure() / m_spthermo->refPressure());
|
||||
for (size_t k = 0; k < m_kk; k++) {
|
||||
sr[k] -= tmp;
|
||||
}
|
||||
|
|
@ -401,7 +415,7 @@ void IdealGasPhase::getGibbs_RT(doublereal* grt) const
|
|||
{
|
||||
const vector_fp& gibbsrt = gibbs_RT_ref();
|
||||
copy(gibbsrt.begin(), gibbsrt.end(), grt);
|
||||
double tmp = log(pressure() /m_spthermo->refPressure());
|
||||
double tmp = log(pressure() / m_spthermo->refPressure());
|
||||
for (size_t k = 0; k < m_kk; k++) {
|
||||
grt[k] += tmp;
|
||||
}
|
||||
|
|
@ -416,7 +430,7 @@ void IdealGasPhase::getPureGibbs(doublereal* gpure) const
|
|||
{
|
||||
const vector_fp& gibbsrt = gibbs_RT_ref();
|
||||
scale(gibbsrt.begin(), gibbsrt.end(), gpure, _RT());
|
||||
double tmp = log(pressure() /m_spthermo->refPressure());
|
||||
double tmp = log(pressure() / m_spthermo->refPressure());
|
||||
tmp *= _RT();
|
||||
for (size_t k = 0; k < m_kk; k++) {
|
||||
gpure[k] += tmp;
|
||||
|
|
@ -542,10 +556,8 @@ void IdealGasPhase::getStandardVolumes_ref(doublereal* vol) const
|
|||
}
|
||||
}
|
||||
|
||||
|
||||
// new methods defined here -------------------------------
|
||||
|
||||
|
||||
void IdealGasPhase::initThermo()
|
||||
{
|
||||
m_p0 = refPressure();
|
||||
|
|
@ -593,7 +605,6 @@ void IdealGasPhase::setToEquilState(const doublereal* mu_RT)
|
|||
setState_PX(pres, &m_pp[0]);
|
||||
}
|
||||
|
||||
|
||||
/// This method is called each time a thermodynamic property is
|
||||
/// requested, to check whether the internal species properties
|
||||
/// within the object need to be updated.
|
||||
|
|
@ -612,15 +623,14 @@ void IdealGasPhase::_updateThermo() const
|
|||
// If the temperature has changed since the last time these
|
||||
// properties were computed, recompute them.
|
||||
if (m_tlast != tnow) {
|
||||
m_spthermo->update(tnow, &m_cp0_R[0], &m_h0_RT[0],
|
||||
&m_s0_R[0]);
|
||||
m_spthermo->update(tnow, &m_cp0_R[0], &m_h0_RT[0], &m_s0_R[0]);
|
||||
m_tlast = tnow;
|
||||
|
||||
// update the species Gibbs functions
|
||||
for (size_t k = 0; k < m_kk; k++) {
|
||||
m_g0_RT[k] = m_h0_RT[k] - m_s0_R[k];
|
||||
}
|
||||
m_logc0 = log(m_p0/(GasConstant * tnow));
|
||||
m_logc0 = log(m_p0 / (GasConstant * tnow));
|
||||
m_tlast = tnow;
|
||||
}
|
||||
}
|
||||
|
|
|
|||
|
|
@ -909,7 +909,7 @@ void ThermoPhase::saveSpeciesData(const size_t k, const XML_Node* const data)
|
|||
//====================================================================================================================
|
||||
// Return a pointer to the XML tree containing the species
|
||||
// data for this phase.
|
||||
const std::vector<const XML_Node*> & ThermoPhase::speciesData() const
|
||||
const std::vector<const XML_Node*>& ThermoPhase::speciesData() const
|
||||
{
|
||||
if (m_speciesData.size() != m_kk) {
|
||||
throw CanteraError("ThermoPhase::speciesData",
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue