General cleanup of class ThermoPhase
This commit is contained in:
Ray Speth
parent
14b1bf093b
commit
fb2f52b2ec
2 changed files with 26 additions and 87 deletions
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@ -90,19 +90,15 @@ class XML_Node;
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* activity concentrations. The dimensions depend on the number
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* of products and reactants.
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*
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*
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* The kinetics manager requires the calculation of K_c for the
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* calculation of the reverse rate constant
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*
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*
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* @ingroup thermoprops
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* @ingroup phases
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*/
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class ThermoPhase : public Phase
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{
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public:
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//! Constructor. Note that ThermoPhase is meant to be used as
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//! a base class, so this constructor should not be called
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//! explicitly.
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@ -119,15 +115,12 @@ public:
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//! Assignment operator
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/*!
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* This is NOT a virtual function.
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*
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* @param right Reference to %ThermoPhase object to be copied into the
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* current one.
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*/
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ThermoPhase& operator=(const ThermoPhase& right);
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//! Duplication routine for objects which inherit from
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//! ThermoPhase.
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//! Duplication routine for objects which inherit from ThermoPhase.
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/*!
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* This virtual routine can be used to duplicate %ThermoPhase objects
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* inherited from %ThermoPhase even if the application only has
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@ -335,9 +328,8 @@ public:
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* @}
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* @name Electric Potential
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*
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* The phase may be at some non-zero electrical
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* potential. These methods set or get the value of the
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* electric potential.
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* The phase may be at some non-zero electrical potential. These methods
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* set or get the value of the electric potential.
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*/
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//@{
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@ -372,8 +364,7 @@ public:
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* \hat R T \log a_k. \f] The quantity \f$\mu_k^0(T,P)\f$ is
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* the standard chemical potential at unit activity,
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* which depends on temperature and pressure,
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* but not on composition. The
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* activity is dimensionless.
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* but not on composition. The activity is dimensionless.
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* @{
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*/
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@ -951,8 +942,7 @@ public:
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/**
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* @name Setting the State
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*
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* These methods set all or part of the thermodynamic
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* state.
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* These methods set all or part of the thermodynamic state.
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* @{
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*/
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@ -1084,7 +1074,6 @@ public:
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virtual void setState_UV(doublereal u, doublereal v, doublereal tol = 1.e-4);
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private:
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//! Carry out work in HP and UV calculations.
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/*!
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* @param h Specific enthalpy or internal energy (J/kg)
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@ -1098,7 +1087,6 @@ private:
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doublereal tol = 1.e-4, bool doUV = false);
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public:
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//! Set the specific entropy (J/kg/K) and pressure (Pa).
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/*!
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* This function fixes the internal state of the phase so that
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@ -1152,7 +1140,6 @@ public:
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* @{
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*/
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//!This method is used by the ChemEquil equilibrium solver.
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/*!
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* It sets the state such that the chemical potentials satisfy
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@ -1182,7 +1169,6 @@ public:
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*/
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void setElementPotentials(const vector_fp& lambda);
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//! Returns the element potentials stored in the ThermoPhase object
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/*!
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* Returns the stored element potentials.
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@ -1209,20 +1195,17 @@ public:
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/// Critical temperature (K).
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virtual doublereal critTemperature() const {
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err("critTemperature");
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return -1.0;
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return err("critTemperature");
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}
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/// Critical pressure (Pa).
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virtual doublereal critPressure() const {
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err("critPressure");
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return -1.0;
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return err("critPressure");
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}
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/// Critical density (kg/m3).
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virtual doublereal critDensity() const {
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err("critDensity");
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return -1.0;
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return err("critDensity");
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}
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//@}
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@ -1240,8 +1223,7 @@ public:
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* @param p Pressure (Pa)
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*/
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virtual doublereal satTemperature(doublereal p) const {
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err("satTemperature");
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return -1.0;
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return err("satTemperature");
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}
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//! Return the saturation pressure given the temperature
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@ -1249,14 +1231,12 @@ public:
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* @param t Temperature (Kelvin)
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*/
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virtual doublereal satPressure(doublereal t) {
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err("satPressure");
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return -1.0;
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return err("satPressure");
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}
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//! Return the fraction of vapor at the current conditions
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virtual doublereal vaporFraction() const {
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err("vaprFraction");
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return -1.0;
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return err("vaprFraction");
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}
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//! Set the state to a saturated system at a particular temperature
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@ -1334,8 +1314,7 @@ public:
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/**
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* @internal
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* Initialization of a ThermoPhase object using an
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* ctml file.
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* Initialization of a ThermoPhase object using an ctml file.
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*
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* This routine is a precursor to initThermoXML(XML_Node*)
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* routine, which does most of the work.
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@ -1426,7 +1405,6 @@ public:
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virtual void setParameters(int n, doublereal* const c) {
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}
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//! Get the equation of state parameters in a vector
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/*!
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* @internal
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@ -1438,10 +1416,8 @@ public:
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virtual void getParameters(int& n, doublereal* const c) const {
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}
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//! Set equation of state parameter values from XML entries.
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/*!
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*
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* This method is called by function importPhase() in
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* file importCTML.cpp when processing a phase definition in
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* an input file. It should be overloaded in subclasses to set
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@ -1454,7 +1430,6 @@ public:
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*/
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virtual void setParametersFromXML(const XML_Node& eosdata) {}
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//! Set the initial state of the phase to the conditions
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//! specified in the state XML element.
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/*!
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@ -1576,7 +1551,6 @@ public:
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//@}
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protected:
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//! Fills `names` and `data` with the column names and species thermo
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//! properties to be included in the output of the reportCSV method.
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virtual void getCsvReportData(std::vector<std::string>& names,
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@ -1637,13 +1611,11 @@ protected:
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std::vector<doublereal> xMol_Ref;
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private:
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//! Error function that gets called for unhandled cases
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/*!
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* @param msg String containing the message.
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*/
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doublereal err(const std::string& msg) const;
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};
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//! typedef for the ThermoPhase class
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@ -1652,4 +1624,3 @@ typedef ThermoPhase thermo_t;
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}
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#endif
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@ -21,7 +21,6 @@ namespace Cantera
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{
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ThermoPhase::ThermoPhase() :
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Phase(),
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m_spthermo(0), m_speciesData(0),
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m_phi(0.0),
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m_hasElementPotentials(false),
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@ -39,7 +38,6 @@ ThermoPhase::~ThermoPhase()
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}
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ThermoPhase::ThermoPhase(const ThermoPhase& right) :
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Phase(),
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m_spthermo(0),
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m_speciesData(0),
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m_phi(0.0),
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@ -53,8 +51,7 @@ ThermoPhase::ThermoPhase(const ThermoPhase& right) :
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*this = operator=(right);
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}
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ThermoPhase& ThermoPhase::
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operator=(const ThermoPhase& right)
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ThermoPhase& ThermoPhase::operator=(const ThermoPhase& right)
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{
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/*
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* Check for self assignment.
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@ -153,22 +150,19 @@ void ThermoPhase::setState_TPX(doublereal t, doublereal p, const std::string& x)
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setState_TP(t,p);
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}
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void ThermoPhase::setState_TPY(doublereal t, doublereal p,
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const doublereal* y)
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void ThermoPhase::setState_TPY(doublereal t, doublereal p, const doublereal* y)
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{
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setMassFractions(y);
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setState_TP(t,p);
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}
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void ThermoPhase::setState_TPY(doublereal t, doublereal p,
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compositionMap& y)
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void ThermoPhase::setState_TPY(doublereal t, doublereal p, compositionMap& y)
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{
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setMassFractionsByName(y);
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setState_TP(t,p);
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}
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void ThermoPhase::setState_TPY(doublereal t, doublereal p,
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const std::string& y)
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void ThermoPhase::setState_TPY(doublereal t, doublereal p, const std::string& y)
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{
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compositionMap yy = parseCompString(y, speciesNames());
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setMassFractionsByName(yy);
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@ -199,8 +193,7 @@ void ThermoPhase::setState_HP(doublereal Htarget, doublereal p,
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setState_HPorUV(Htarget, p, dTtol, false);
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}
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void ThermoPhase::setState_UV(doublereal u, doublereal v,
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doublereal dTtol)
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void ThermoPhase::setState_UV(doublereal u, doublereal v, doublereal dTtol)
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{
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setState_HPorUV(u, v, dTtol, true);
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}
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@ -217,12 +210,11 @@ void ThermoPhase::setState_HPorUV(doublereal Htarget, doublereal p,
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doublereal dTtol, bool doUV)
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{
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doublereal dt;
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doublereal Hmax = 0.0, Hmin = 0.0;
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doublereal v = 0.0;
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// Assign the specific volume or pressure and make sure it's positive
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if (doUV) {
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v = p;
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doublereal v = p;
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if (v < 1.0E-300) {
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throw CanteraError("setState_HPorUV (UV)",
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"Input specific volume is too small or negative. v = " + fp2str(v));
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@ -301,7 +293,7 @@ void ThermoPhase::setState_HPorUV(doublereal Htarget, doublereal p,
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// Check Max and Min values
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if (Tnew > Tmax && !ignoreBounds) {
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setState_conditional_TP(Tmax, p, !doUV);
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Hmax = (doUV) ? intEnergy_mass() : enthalpy_mass();
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double Hmax = (doUV) ? intEnergy_mass() : enthalpy_mass();
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if (Hmax >= Htarget) {
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if (Htop < Htarget) {
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Ttop = Tmax;
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@ -314,7 +306,7 @@ void ThermoPhase::setState_HPorUV(doublereal Htarget, doublereal p,
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}
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if (Tnew < Tmin && !ignoreBounds) {
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setState_conditional_TP(Tmin, p, !doUV);
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Hmin = (doUV) ? intEnergy_mass() : enthalpy_mass();
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double Hmin = (doUV) ? intEnergy_mass() : enthalpy_mass();
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if (Hmin <= Htarget) {
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if (Hbot > Htarget) {
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Tbot = Tmin;
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@ -644,7 +636,6 @@ SpeciesThermo& ThermoPhase::speciesThermo(int k)
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void ThermoPhase::initThermoFile(const std::string& inputFile,
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const std::string& id)
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{
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if (inputFile.size() == 0) {
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throw CanteraError("ThermoPhase::initThermoFile",
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"input file is null");
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@ -659,7 +650,6 @@ void ThermoPhase::initThermoFile(const std::string& inputFile,
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* The phase object automatically constructs an XML object.
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* Use this object to store information.
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*/
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//XML_Node& phaseNode_XML = xml();
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XML_Node* fxml = new XML_Node();
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fxml->build(fin);
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XML_Node* fxml_phase = findXMLPhase(fxml, id);
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@ -668,8 +658,6 @@ void ThermoPhase::initThermoFile(const std::string& inputFile,
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"ERROR: Can not find phase named " +
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id + " in file named " + inputFile);
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}
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//fxml_phase->copy(&phaseNode_XML);
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//initThermoXML(*fxml_phase, id);
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bool m_ok = importPhase(*fxml_phase, this);
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if (!m_ok) {
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throw CanteraError("ThermoPhase::initThermoFile","importPhase failed ");
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@ -679,10 +667,6 @@ void ThermoPhase::initThermoFile(const std::string& inputFile,
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void ThermoPhase::initThermoXML(XML_Node& phaseNode, const std::string& id)
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{
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/*
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* and sets the state
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*/
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if (phaseNode.hasChild("state")) {
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XML_Node& stateNode = phaseNode.child("state");
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setStateFromXML(stateNode);
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@ -694,28 +678,20 @@ void ThermoPhase::setReferenceComposition(const doublereal* const x)
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{
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xMol_Ref.resize(m_kk);
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if (x) {
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for (size_t k = 0; k < m_kk; k++) {
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xMol_Ref[k] = x[k];
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}
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copy(x, x + m_kk, xMol_Ref.begin());
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} else {
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getMoleFractions(DATA_PTR(xMol_Ref));
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}
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double sum = -1.0;
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for (size_t k = 0; k < m_kk; k++) {
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sum += xMol_Ref[k];
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getMoleFractions(&xMol_Ref[0]);
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}
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double sum = accumulate(xMol_Ref.begin(), xMol_Ref.end(), -1.0);
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if (fabs(sum) > 1.0E-11) {
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throw CanteraError("ThermoPhase::setReferenceComposition",
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"input mole fractions don't sum to 1.0");
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}
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}
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void ThermoPhase::getReferenceComposition(doublereal* const x) const
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{
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for (size_t k = 0; k < m_kk; k++) {
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x[k] = xMol_Ref[k];
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}
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copy(xMol_Ref.begin(), xMol_Ref.end(), x);
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}
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void ThermoPhase::initThermo()
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@ -775,7 +751,6 @@ void ThermoPhase::setStateFromXML(const XML_Node& state)
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void ThermoPhase::setElementPotentials(const vector_fp& lambda)
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{
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doublereal rrt = 1.0/(GasConstant* temperature());
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size_t mm = nElements();
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if (lambda.size() < mm) {
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throw CanteraError("setElementPotentials", "lambda too small");
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@ -783,19 +758,14 @@ void ThermoPhase::setElementPotentials(const vector_fp& lambda)
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if (!m_hasElementPotentials) {
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m_lambdaRRT.resize(mm);
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}
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for (size_t m = 0; m < mm; m++) {
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m_lambdaRRT[m] = lambda[m] * rrt;
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}
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scale(m_lambdaRRT, 1.0/(GasConstant* temperature()));
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m_hasElementPotentials = true;
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}
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bool ThermoPhase::getElementPotentials(doublereal* lambda) const
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{
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doublereal rt = GasConstant* temperature();
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if (m_hasElementPotentials) {
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for (size_t m = 0; m < nElements(); m++) {
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lambda[m] = m_lambdaRRT[m] * rt;
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}
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scale(lambda, lambda + nElements(), lambda, GasConstant* temperature());
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}
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return m_hasElementPotentials;
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}
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@ -946,7 +916,6 @@ std::string ThermoPhase::report(bool show_thermo) const
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getMassFractions(&y[0]);
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getChemPotentials(&mu[0]);
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doublereal rt = GasConstant * temperature();
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//if (th.nSpecies() > 1) {
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if (show_thermo) {
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sprintf(p, " \n X "
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@ -979,7 +948,6 @@ std::string ThermoPhase::report(bool show_thermo) const
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}
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}
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}
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//}
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catch (CanteraError& err) {
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err.save();
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}
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