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[Thermo] Combine SpeciesThermo and GeneralSpeciesThermo

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The new class is named MultiSpeciesThermo, so that (eventually) the name
SpeciesThermo can be used for the single-species class SpeciesThermoInterpType.

Currently, trivial wrappers for classes named SpeciesThermo and
GeneralSpeciesThermo to maintain backwards compatibiity for Cantera 2.3.
This commit is contained in:
Ray Speth 2016-06-23 17:00:15 -04:00
parent 3d6368b70a
commit 2c005759b7
55 changed files with 497 additions and 682 deletions
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7
include/cantera/thermo/AdsorbateThermo.h
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@ -19,10 +19,9 @@ namespace Cantera
/**
* An adsorbed surface species.
*
* This class is designed specifically for use by the class
* GeneralSpeciesThermo. It implements a model for the thermodynamic properties
* of a molecule that can be modeled as a set of independent quantum harmonic
* oscillators.
* This class is designed specifically for use by the class MultiSpeciesThermo.
* It implements a model for the thermodynamic properties of a molecule that can
* be modeled as a set of independent quantum harmonic oscillators.
*
* @ingroup spthermo
*/

2
include/cantera/thermo/ConstCpPoly.h
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@ -87,7 +87,7 @@ public:
doublereal* const coeffs) const;
//! @deprecated To be removed after Cantera 2.3. Use
//! SpeciesThermo::modifySpecies instead.
//! MultiSpeciesThermo::modifySpecies instead.
virtual void modifyParameters(doublereal* coeffs);
virtual doublereal reportHf298(doublereal* const h298 = 0) const;

4
include/cantera/thermo/DebyeHuckel.h
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@ -611,7 +611,7 @@ public:
* species thermodynamic
* property manager. The pure species entropies are independent of
* temperature since the volume expansivities are equal to zero.
* @see SpeciesThermo
* @see MultiSpeciesThermo
*/
virtual doublereal entropy_mole() const;
@ -783,7 +783,7 @@ public:
* reference pressure, \f$ P_{ref} \f$, are computed by the species
* thermodynamic property manager. They are polynomial functions of
* temperature.
* @see SpeciesThermo
* @see MultiSpeciesThermo
*
* @param sbar Output vector of species partial molar entropies.
* Length = m_kk. units are J/kmol/K.

128
include/cantera/thermo/GeneralSpeciesThermo.h
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@ -1,127 +1,27 @@
/**
* @file GeneralSpeciesThermo.h
* Headers for a completely general species thermodynamic property
* manager for a phase (see \ref mgrsrefcalc and
* \link Cantera::GeneralSpeciesThermo GeneralSpeciesThermo\endlink).
*
* Because it is general, it is slow.
* @file GeneralSpeciesThermo.h
* @deprecated To be removed after Cantera 2.3.
*/
#ifndef CT_GENERALSPECIESTHERMO_H
#define CT_GENERALSPECIESTHERMO_H
#include "SpeciesThermo.h"
#include "SpeciesThermoInterpType.h"
#pragma message "Deprecated. GeneralSpeciesThermo.h will be removed after Cantera 2.3. Use MultiSpeciesThermo.h instead."
#include "cantera/base/ct_defs.h"
#include "MultiSpeciesThermo.h"
namespace Cantera
{
//! A species thermodynamic property manager for a phase.
/*!
* This is a general manager that can handle a wide variety of species
* thermodynamic polynomials for individual species. It is slow, however,
* because it recomputes the functions of temperature needed for each species.
* What it does is to create a vector of SpeciesThermoInterpType objects.
*
* @ingroup mgrsrefcalc
*/
class GeneralSpeciesThermo : public SpeciesThermo
//! @deprecated To be removed after Cantera 2.3. Use class MultiSpeciesThermo
//! instead.
class GeneralSpeciesThermo : public MultiSpeciesThermo
{
public:
//! Constructor
GeneralSpeciesThermo();
GeneralSpeciesThermo(const GeneralSpeciesThermo& b);
GeneralSpeciesThermo& operator=(const GeneralSpeciesThermo& b);
virtual SpeciesThermo* duplMyselfAsSpeciesThermo() const;
virtual void install_STIT(size_t index,
shared_ptr<SpeciesThermoInterpType> stit_ptr);
virtual void modifySpecies(size_t index,
shared_ptr<SpeciesThermoInterpType> stit_ptr);
//! Install a PDSS object to handle the reference state thermodynamics
//! calculation
/*!
* @param k species index
* @param PDSS_ptr Pressure dependent standard state (PDSS) object
* that will handle the reference state calc
* @param vpssmgr_ptr Pointer to the variable pressure standard state
* manager that handles the PDSS object.
*/
void installPDSShandler(size_t k, PDSS* PDSS_ptr, VPSSMgr* vpssmgr_ptr);
//! Like update(), but only updates the single species k.
/*!
* @param k species index
* @param T Temperature (Kelvin)
* @param cp_R Vector of Dimensionless heat capacities. (length m_kk).
* @param h_RT Vector of Dimensionless enthalpies. (length m_kk).
* @param s_R Vector of Dimensionless entropies. (length m_kk).
*/
virtual void update_one(size_t k, doublereal T, doublereal* cp_R,
doublereal* h_RT,
doublereal* s_R) const;
virtual void update(doublereal T, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const;
virtual doublereal minTemp(size_t k=npos) const;
virtual doublereal maxTemp(size_t k=npos) const;
virtual doublereal refPressure(size_t k=npos) const;
virtual int reportType(size_t index) const;
virtual void reportParams(size_t index, int& type,
doublereal* const c,
doublereal& minTemp,
doublereal& maxTemp,
doublereal& refPressure) const;
virtual doublereal reportOneHf298(const size_t k) const;
virtual void modifyOneHf298(const size_t k, const doublereal Hf298New);
virtual void resetHf298(const size_t k);
private:
//! Provide the SpeciesthermoInterpType object
/*!
* @param k species index
* @return pointer to the SpeciesThermoInterpType object.
*/
SpeciesThermoInterpType* provideSTIT(size_t k);
const SpeciesThermoInterpType* provideSTIT(size_t k) const;
protected:
typedef std::pair<size_t, shared_ptr<SpeciesThermoInterpType> > index_STIT;
typedef std::map<int, std::vector<index_STIT> > STIT_map;
typedef std::map<int, vector_fp> tpoly_map;
//! This is the main data structure, which contains the
//! SpeciesThermoInterpType objects, sorted by the parameterization type.
//! `m_sp[i]` is the vector of [species index, STIT] pairs which use
//! parameterization `i`.
STIT_map m_sp;
//! Temperature polynomials for each thermo parameterization
mutable tpoly_map m_tpoly;
//! Map from species index to location within #m_sp, such that
//! `m_sp[m_speciesLoc[k].first][m_speciesLoc[k].second]` is the
//! SpeciesThermoInterpType object for species `k`.
std::map<size_t, std::pair<int, size_t> > m_speciesLoc;
//! Maximum value of the lowest temperature
doublereal m_tlow_max;
//! Minimum value of the highest temperature
doublereal m_thigh_min;
//! reference pressure (Pa)
doublereal m_p0;
//! Make the class VPSSMgr a friend because we need to access the function
//! provideSTIT()
friend class VPSSMgr;
GeneralSpeciesThermo() {
warn_deprecated("class GeneralSpeciesThermo", "To be removed after"
" Cantera 2.3. Use class MultiSpeciesThermo instead.");
}
};
}

2
include/cantera/thermo/HMWSoln.h
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@ -1258,7 +1258,7 @@ public:
* are computed by the species thermodynamic property manager. The pure
* species entropies are independent of temperature since the volume
* expansivities are equal to zero.
* @see SpeciesThermo
* @see MultiSpeciesThermo
*
* (HKM -> Bump up to Parent object)
*/

12
include/cantera/thermo/IdealGasPhase.h
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@ -33,8 +33,8 @@ namespace Cantera
* It is assumed that the reference state thermodynamics may be obtained by a
* pointer to a populated species thermodynamic property manager class in the
* base class, ThermoPhase::m_spthermo (see the base class \link
* Cantera#SpeciesThermo SpeciesThermo \endlink for a description of the
* specification of reference state species thermodynamics functions). The
* Cantera::MultiSpeciesThermo MultiSpeciesThermo \endlink for a description of
* the specification of reference state species thermodynamics functions). The
* reference state, where the pressure is fixed at a single pressure, is a key
* species property calculation for the Ideal Gas Equation of state.
*
@ -44,7 +44,7 @@ namespace Cantera
* internal reference state functions, the function #_updateThermo() is called,
* that first checks to see whether the temperature has changed. If it has, it
* updates the internal reference state thermo functions by calling the
* SpeciesThermo object.
* MultiSpeciesThermo object.
*
* Functions for the calculation of standard state properties for species at
* arbitrary pressure are provided in IdealGasPhase. However, they are all
@ -333,7 +333,7 @@ public:
* enthalpies \f$ \hat h^0_k(T) \f$ are computed by the species
* thermodynamic property manager.
*
* \see SpeciesThermo
* \see MultiSpeciesThermo
*/
virtual doublereal enthalpy_mole() const {
return RT() * mean_X(enthalpy_RT_ref());
@ -347,7 +347,7 @@ public:
* \f]
* The reference-state pure-species entropies \f$ \hat s^0_k(T) \f$ are
* computed by the species thermodynamic property manager.
* @see SpeciesThermo
* @see MultiSpeciesThermo
*/
virtual doublereal entropy_mole() const;
@ -359,7 +359,7 @@ public:
* \f]
* The reference-state pure-species heat capacities \f$ \hat c^0_{p,k}(T) \f$
* are computed by the species thermodynamic property manager.
* @see SpeciesThermo
* @see MultiSpeciesThermo
*/
virtual doublereal cp_mole() const;

4
include/cantera/thermo/IdealMolalSoln.h
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@ -342,7 +342,7 @@ public:
* at the reference pressure,\f$ P_{ref} \f$, are computed by the species
* thermodynamic property manager. They are polynomial functions of
* temperature.
* @see SpeciesThermo
* @see MultiSpeciesThermo
*
* @param hbar Output vector of partial molar enthalpies.
* Length: m_kk.
@ -372,7 +372,7 @@ public:
* s^0_k(T) \f$, at the reference pressure, \f$ P_{ref} \f$, are computed by
* the species thermodynamic property manager. They are polynomial functions
* of temperature.
* @see SpeciesThermo
* @see MultiSpeciesThermo
*
* @param sbar Output vector of partial molar entropies.
* Length: m_kk.

12
include/cantera/thermo/IdealSolidSolnPhase.h
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@ -115,7 +115,7 @@ public:
* The reference-state pure-species enthalpies at the reference pressure Pref
* \f$ \hat h^0_k(T) \f$, are computed by the species thermodynamic
* property manager. They are polynomial functions of temperature.
* @see SpeciesThermo
* @see MultiSpeciesThermo
*/
virtual doublereal enthalpy_mole() const;
@ -130,7 +130,7 @@ public:
* \f$ \hat s^0_k(T,p_{ref}) \f$ are computed by the species thermodynamic
* property manager. The pure species entropies are independent of
* pressure since the volume expansivities are equal to zero.
* @see SpeciesThermo
* @see MultiSpeciesThermo
*/
virtual doublereal entropy_mole() const;
@ -145,7 +145,7 @@ public:
* \f$ \hat g^0_k(T) \f$ are computed by the species thermodynamic
* property manager, while the standard state Gibbs free energies
* \f$ \hat g^0_k(T,P) \f$ are computed by the member function, gibbs_RT().
* @see SpeciesThermo
* @see MultiSpeciesThermo
*/
virtual doublereal gibbs_mole() const;
@ -160,7 +160,7 @@ public:
* The heat capacity is independent of pressure. The reference-state pure-
* species heat capacities \f$ \hat c^0_{p,k}(T) \f$ are computed by the
* species thermodynamic property manager.
* @see SpeciesThermo
* @see MultiSpeciesThermo
*/
virtual doublereal cp_mole() const;
@ -399,7 +399,7 @@ public:
* at the reference pressure,\f$ P_{ref} \f$, are computed by the species
* thermodynamic property manager. They are polynomial functions of
* temperature.
* @see SpeciesThermo
* @see MultiSpeciesThermo
*
* @param hbar Output vector containing partial molar enthalpies.
* Length: m_kk.
@ -418,7 +418,7 @@ public:
* the reference pressure, \f$ P_{ref} \f$, are computed by the species
* thermodynamic property manager. They are polynomial functions of
* temperature.
* @see SpeciesThermo
* @see MultiSpeciesThermo
*
* @param sbar Output vector containing partial molar entropies.
* Length: m_kk.

10
include/cantera/thermo/LatticePhase.h
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@ -272,7 +272,7 @@ public:
* computed first by the species reference state thermodynamic property
* manager and then a small pressure dependent term is added in.
*
* \see SpeciesThermo
* \see MultiSpeciesThermo
*/
virtual doublereal enthalpy_mole() const;
@ -290,7 +290,7 @@ public:
*
* Units: J/kmol/K.
*
* @see SpeciesThermo
* @see MultiSpeciesThermo
*/
virtual doublereal entropy_mole() const;
@ -306,7 +306,7 @@ public:
* species heat capacities \f$ \hat c^0_{p,k}(T) \f$ are computed by the
* species thermodynamic property manager.
*
* @see SpeciesThermo
* @see MultiSpeciesThermo
*/
virtual doublereal cp_mole() const;
@ -443,7 +443,7 @@ public:
* at the reference pressure,\f$ P_{ref} \f$, are computed by the species
* thermodynamic property manager. They are polynomial functions of
* temperature.
* @see SpeciesThermo
* @see MultiSpeciesThermo
*
* @param hbar Output vector containing partial molar enthalpies.
* Length: m_kk.
@ -462,7 +462,7 @@ public:
* the reference pressure, \f$ P_{ref} \f$, are computed by the species
* thermodynamic property manager. They are polynomial functions of
* temperature.
* @see SpeciesThermo
* @see MultiSpeciesThermo
*
* @param sbar Output vector containing partial molar entropies.
* Length: m_kk.

4
include/cantera/thermo/LatticeSolidPhase.h
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@ -342,7 +342,7 @@ public:
* at the reference pressure,\f$ P_{ref} \f$, are computed by the species
* thermodynamic property manager. They are polynomial functions of
* temperature.
* @see SpeciesThermo
* @see MultiSpeciesThermo
*
* @param hbar Output vector containing partial molar enthalpies.
* Length: m_kk.
@ -361,7 +361,7 @@ public:
* the reference pressure, \f$ P_{ref} \f$, are computed by the species
* thermodynamic property manager. They are polynomial functions of
* temperature.
* @see SpeciesThermo
* @see MultiSpeciesThermo
*
* @param sbar Output vector containing partial molar entropies.
* Length: m_kk.

7
include/cantera/thermo/Mu0Poly.h
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@ -12,7 +12,6 @@
namespace Cantera
{
class SpeciesThermo;
class XML_Node;
//! The Mu0Poly class implements an interpolation of the Gibbs free energy based
@ -126,7 +125,7 @@ public:
doublereal* const coeffs) const;
//! @deprecated To be removed after Cantera 2.3. Use
//! SpeciesThermo::modifySpecies instead.
//! MultiSpeciesThermo::modifySpecies instead.
virtual void modifyParameters(doublereal* coeffs);
protected:
@ -177,8 +176,8 @@ private:
//! Install a Mu0 polynomial thermodynamic reference state
/*!
* Install a Mu0 polynomial thermodynamic reference state property
* parameterization for species k into a SpeciesThermo instance, getting the
* information from an XML database.
* parameterization for species k into a MultiSpeciesThermo instance, getting
* the information from an XML database.
*
* @param Mu0Node Pointer to the XML element containing the Mu0 information.
*

257
include/cantera/thermo/MultiSpeciesThermo.h Normal file
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@ -0,0 +1,257 @@
/**
* @file MultiSpeciesThermo.h
* Header for a general species thermodynamic property manager for a phase (see
* \link Cantera::MultiSpeciesThermo MultiSpeciesThermo\endlink).
*/
#ifndef CT_MULTISPECIESTHERMO_H
#define CT_MULTISPECIESTHERMO_H
#include "SpeciesThermoInterpType.h"
namespace Cantera
{
//! A species thermodynamic property manager for a phase.
/*!
* This is a general manager that can handle a wide variety of species
* thermodynamic polynomials for individual species and compute their
* nondimensional, reference-state thermodynamic properties (i.e. as a function
* of temperature only).
*
* The ThermoPhase object relies on MultiSpeciesThermo to calculate the
* thermodynamic properties of the reference state for all of the species in the
* phase, for a range of temperatures. Note, the pressure dependence of the
* species thermodynamic functions is not handled at this level. Species using
* the same parameterization are grouped together in order to minimize the
* operation count and achieve better efficiency.
*
* The most important member function for the MultiSpeciesThermo class is the
* member function MultiSpeciesThermo::update(). The function calculates the
* values of Cp/R, H/RT, and S/R for all of the species at once at the specified
* temperature.
*
* Usually, all of the species in a phase are installed into a
* MultiSpeciesThermo object. However, there is no requirement that a
* MultiSpeciesThermo object handles all of the species in a phase. The member
* function
* \link MultiSpeciesThermo::install_STIT() install_STIT()\endlink
* is called to install each species into the MultiSpeciesThermo object.
*
* @ingroup spthermo
*/
class MultiSpeciesThermo
{
public:
//! Constructor
MultiSpeciesThermo();
MultiSpeciesThermo(const MultiSpeciesThermo& b);
MultiSpeciesThermo& operator=(const MultiSpeciesThermo& b);
virtual ~MultiSpeciesThermo() {}
//! Duplication routine for objects derived from MultiSpeciesThermo
/*!
* This function can be used to duplicate objects derived from
* MultiSpeciesThermo even if the application only has a pointer to
* MultiSpeciesThermo to work with.
* @deprecated To be removed after Cantera 2.3.
*/
virtual MultiSpeciesThermo* duplMyselfAsSpeciesThermo() const;
//! Install a new species thermodynamic property parameterization for one
//! species.
/*!
* @param index Index of the species being installed
* @param stit Pointer to the SpeciesThermoInterpType object
* This will set up the thermo for one species
*/
virtual void install_STIT(size_t index,
shared_ptr<SpeciesThermoInterpType> stit_ptr);
//! Modify the species thermodynamic property parameterization for a species
/*!
* @param index Index of the species being installed
* @param spec Pointer to the SpeciesThermoInterpType object
*/
virtual void modifySpecies(size_t index,
shared_ptr<SpeciesThermoInterpType> stit_ptr);
//! Install a PDSS object to handle the reference state thermodynamics
//! calculation
/*!
* @param k species index
* @param PDSS_ptr Pressure dependent standard state (PDSS) object
* that will handle the reference state calc
* @param vpssmgr_ptr Pointer to the variable pressure standard state
* manager that handles the PDSS object.
*/
void installPDSShandler(size_t k, PDSS* PDSS_ptr, VPSSMgr* vpssmgr_ptr);
//! Like update(), but only updates the single species k.
/*!
* @param k species index
* @param T Temperature (Kelvin)
* @param cp_R Vector of Dimensionless heat capacities. (length m_kk).
* @param h_RT Vector of Dimensionless enthalpies. (length m_kk).
* @param s_R Vector of Dimensionless entropies. (length m_kk).
*/
virtual void update_one(size_t k, doublereal T, doublereal* cp_R,
doublereal* h_RT,
doublereal* s_R) const;
//! Compute the reference-state properties for all species.
/*!
* Given temperature T in K, this method updates the values of the non-
* dimensional heat capacity at constant pressure, enthalpy, and entropy,
* at the reference pressure, Pref of each of the standard states.
*
* @param T Temperature (Kelvin)
* @param cp_R Vector of Dimensionless heat capacities. (length m_kk).
* @param h_RT Vector of Dimensionless enthalpies. (length m_kk).
* @param s_R Vector of Dimensionless entropies. (length m_kk).
*/
virtual void update(doublereal T, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const;
//! Minimum temperature.
/*!
* If no argument is supplied, this method returns the minimum temperature
* for which \e all parameterizations are valid. If an integer index k is
* supplied, then the value returned is the minimum temperature for
* species k in the phase.
*
* @param k Species index
*/
virtual doublereal minTemp(size_t k=npos) const;
//! Maximum temperature.
/*!
* If no argument is supplied, this method returns the maximum temperature
* for which \e all parameterizations are valid. If an integer index k is
* supplied, then the value returned is the maximum temperature for
* parameterization k.
*
* @param k Species Index
*/
virtual doublereal maxTemp(size_t k=npos) const;
//! The reference-state pressure for species k.
/*!
* Returns the reference state pressure in Pascals for species k. If k is
* left out of the argument list, it returns the reference state pressure
* for the first species.
*
* @param k Species Index
*/
virtual doublereal refPressure(size_t k=npos) const;
//! This utility function reports the type of parameterization used for the
//! species with index number *index*.
/*!
* @param index Species index
*/
virtual int reportType(size_t index) const;
//! This utility function reports back the type of parameterization and
//! all of the parameters for the species with index number *index*.
/*!
* @param index Species index
* @param type Integer type of the standard type
* @param c Vector of coefficients used to set the
* parameters for the standard state.
* @param minTemp output - Minimum temperature
* @param maxTemp output - Maximum temperature
* @param refPressure output - reference pressure (Pa).
*/
virtual void reportParams(size_t index, int& type,
doublereal* const c,
doublereal& minTemp,
doublereal& maxTemp,
doublereal& refPressure) const;
//! Report the 298 K Heat of Formation of the standard state of one species
//! (J kmol-1)
/*!
* The 298K Heat of Formation is defined as the enthalpy change to create
* the standard state of the species from its constituent elements in their
* standard states at 298 K and 1 bar.
*
* @param k species index
* @returns the current value of the Heat of Formation at 298K and 1 bar
*/
virtual doublereal reportOneHf298(const size_t k) const;
//! Modify the value of the 298 K Heat of Formation of the standard state of
//! one species in the phase (J kmol-1)
/*!
* The 298K heat of formation is defined as the enthalpy change to create
* the standard state of the species from its constituent elements in their
* standard states at 298 K and 1 bar.
*
* @param k Index of the species
* @param Hf298New Specify the new value of the Heat of Formation at
* 298K and 1 bar. units = J/kmol.
*/
virtual void modifyOneHf298(const size_t k, const doublereal Hf298New);
//! Restore the original heat of formation of one or more species
/*!
* Resets changes made by modifyOneHf298(). If the species index is not
* specified, the heats of formation for all species are restored.
*/
virtual void resetHf298(const size_t k);
//! Check if data for all species (0 through nSpecies-1) has been installed.
bool ready(size_t nSpecies);
private:
//! Provide the SpeciesthermoInterpType object
/*!
* @param k species index
* @return pointer to the SpeciesThermoInterpType object.
*/
SpeciesThermoInterpType* provideSTIT(size_t k);
const SpeciesThermoInterpType* provideSTIT(size_t k) const;
protected:
//! Mark species *k* as having its thermodynamic data installed
void markInstalled(size_t k);
typedef std::pair<size_t, shared_ptr<SpeciesThermoInterpType> > index_STIT;
typedef std::map<int, std::vector<index_STIT> > STIT_map;
typedef std::map<int, vector_fp> tpoly_map;
//! This is the main data structure, which contains the
//! SpeciesThermoInterpType objects, sorted by the parameterization type.
//! `m_sp[i]` is the vector of [species index, STIT] pairs which use
//! parameterization `i`.
STIT_map m_sp;
//! Temperature polynomials for each thermo parameterization
mutable tpoly_map m_tpoly;
//! Map from species index to location within #m_sp, such that
//! `m_sp[m_speciesLoc[k].first][m_speciesLoc[k].second]` is the
//! SpeciesThermoInterpType object for species `k`.
std::map<size_t, std::pair<int, size_t> > m_speciesLoc;
//! Maximum value of the lowest temperature
doublereal m_tlow_max;
//! Minimum value of the highest temperature
doublereal m_thigh_min;
//! reference pressure (Pa)
doublereal m_p0;
//! indicates if data for species has been installed
std::vector<bool> m_installed;
//! Make the class VPSSMgr a friend because we need to access the function
//! provideSTIT()
friend class VPSSMgr;
};
}
#endif

2
include/cantera/thermo/Nasa9Poly1.h
View file

@ -128,7 +128,7 @@ public:
doublereal* const coeffs) const;
//! @deprecated To be removed after Cantera 2.3. Use
//! SpeciesThermo::modifySpecies instead.
//! MultiSpeciesThermo::modifySpecies instead.
virtual void modifyParameters(doublereal* coeffs);
protected:

2
include/cantera/thermo/Nasa9PolyMultiTempRegion.h
View file

@ -97,7 +97,7 @@ public:
doublereal* const coeffs) const;
//! @deprecated To be removed after Cantera 2.3. Use
//! SpeciesThermo::modifySpecies instead.
//! MultiSpeciesThermo::modifySpecies instead.
virtual void modifyParameters(doublereal* coeffs);
protected:

4
include/cantera/thermo/NasaPoly1.h
View file

@ -139,10 +139,10 @@ public:
}
//! @deprecated To be removed after Cantera 2.3. Use
//! SpeciesThermo::modifySpecies instead.
//! MultiSpeciesThermo::modifySpecies instead.
virtual void modifyParameters(doublereal* coeffs) {
warn_deprecated("NasaPoly1::modifyParameters", "To be removed after "
"Cantera 2.3. Use SpeciesThermo::modifySpecies instead.");
"Cantera 2.3. Use MultiSpeciesThermo::modifySpecies instead.");
std::copy(coeffs, coeffs+7, m_coeff.begin());
}

3
include/cantera/thermo/NasaPoly2.h
View file

@ -39,8 +39,7 @@ namespace Cantera
* + \frac{a_3}{3} T^3 + \frac{a_4}{4} T^4 + a_6.
* \f]
*
* This class is designed specifically for use by the class
* GeneralSpeciesThermo.
* This class is designed specifically for use by the class MultiSpeciesThermo.
*
* @ingroup spthermo
*/

31
include/cantera/thermo/PDSS.h
View file

@ -112,10 +112,10 @@ namespace Cantera
* on its own determination/knowledge for how to calculate thermo quantities
* quickly given what it knows about the PDSS objects under its control.
*
* The PDSS objects may or may not utilize the SpeciesThermo reference state
* The PDSS objects may or may not utilize the MultiSpeciesThermo reference state
* manager class to calculate the reference state thermodynamics functions in
* its own calculation. There are some classes, such as PDSS_IdealGas and
* PDSS+_ConstVol, which utilize the SpeciesThermo object because the
* PDSS+_ConstVol, which utilize the MultiSpeciesThermo object because the
* calculation is very similar to the reference state calculation, while there
* are other classes, PDSS_Water and PDSS_HKFT, which don't utilize the
* reference state calculation at all, because it wouldn't make sense to. For
@ -127,17 +127,18 @@ namespace Cantera
* situations where the liquid is unstable, i.e., beyond the spinodal curve
* leading to potentially wrong evaluation results.
*
* For cases where the PDSS object doesn't use the SpeciesThermo object, a dummy
* SpeciesThermoInterpType object is actually installed into the SpeciesThermo
* object for that species. This dummy SpeciesThermoInterpType object is called
* a STITbyPDSS object. This object satisfies calls to SpeciesThermo member
* functions by actually calling the PDSS object at the reference pressure.
* For cases where the PDSS object doesn't use the MultiSpeciesThermo object, a
* dummy SpeciesThermoInterpType object is actually installed into the
* MultiSpeciesThermo object for that species. This dummy
* SpeciesThermoInterpType object is called a STITbyPDSS object. This object
* satisfies calls to MultiSpeciesThermo member functions by actually calling
* the PDSS object at the reference pressure.
*
* @ingroup thermoprops
*/
class XML_Node;
class SpeciesThermo;
class MultiSpeciesThermo;
class VPStandardStateTP;
class VPSSMgr;
@ -149,7 +150,7 @@ class VPSSMgr;
* Class PDSS is the base class for a family of classes that compute
* properties of a set of species in their standard states at a range of
* temperatures and pressures. The independent variables for this object are
* temperature and pressure. The class may have a reference to a SpeciesThermo
* temperature and pressure. The class may have a reference to a MultiSpeciesThermo
* object which handles the calculation of the reference state temperature
* behavior of a subset of species.
*
@ -164,9 +165,9 @@ class VPSSMgr;
*
* These classes are designed such that they are not thread safe when called by
* themselves. The reason for this is that they sometimes use shared
* SpeciesThermo resources where they set the states. This condition may be
* MultiSpeciesThermo resources where they set the states. This condition may be
* remedied in the future if we get serious about employing multithreaded
* capabilities by adding mutex locks to the SpeciesThermo resources.
* capabilities by adding mutex locks to the MultiSpeciesThermo resources.
*
* However, in many other respects they can be thread safe. They use separate
* memory and hold intermediate data.
@ -515,12 +516,12 @@ public:
* @param vptp_ptr Pointer to the Variable pressure ThermoPhase object
* @param vpssmgr_ptr Pointer to the variable pressure standard state
* calculator for this phase
* @param spthermo_ptr Pointer to the optional SpeciesThermo object
* @param spthermo_ptr Pointer to the optional MultiSpeciesThermo object
* that will handle the calculation of the reference
* state thermodynamic coefficients.
*/
virtual void initAllPtrs(VPStandardStateTP* vptp_ptr, VPSSMgr* vpssmgr_ptr,
SpeciesThermo* spthermo_ptr);
MultiSpeciesThermo* spthermo_ptr);
//@}
protected:
@ -562,11 +563,11 @@ protected:
//! Pointer to the species thermodynamic property manager.
/*!
* This is a copy of the pointer in the ThermoPhase object. Note, this
* object doesn't own the pointer. If the SpeciesThermo ThermoPhase object
* object doesn't own the pointer. If the MultiSpeciesThermo object
* doesn't know or doesn't control the calculation, this will be set to
* zero.
*/
SpeciesThermo* m_spthermo;
MultiSpeciesThermo* m_spthermo;
//! Reference state enthalpy divided by RT.
/*!

2
include/cantera/thermo/PDSS_HKFT.h
View file

@ -168,7 +168,7 @@ public:
const XML_Node& phaseNode, bool spInstalled);
virtual void initAllPtrs(VPStandardStateTP* vptp_ptr, VPSSMgr* vpssmgr_ptr,
SpeciesThermo* spthermo_ptr);
MultiSpeciesThermo* spthermo_ptr);
//! This utility function reports back the type of parameterization and
//! all of the parameters for the species, index.

2
include/cantera/thermo/PDSS_IonsFromNeutral.h
View file

@ -73,7 +73,7 @@ public:
PDSS_IonsFromNeutral& operator=(const PDSS_IonsFromNeutral& b);
virtual PDSS* duplMyselfAsPDSS() const;
virtual void initAllPtrs(VPStandardStateTP* vptp_ptr, VPSSMgr* vpssmgr_ptr,
SpeciesThermo* spthermo_ptr);
MultiSpeciesThermo* spthermo_ptr);
//! @}
//! @name Molar Thermodynamic Properties of the Species Standard State in the Solution

4
include/cantera/thermo/PDSS_SSVol.h
View file

@ -66,7 +66,7 @@ namespace Cantera
* G^o_k(T,P) = H^o_k(T,P) - S^o_k(T,P)
* \f]
*
* The enthalpy is calculated mostly from the SpeciesThermo object's enthalpy
* The enthalpy is calculated mostly from the MultiSpeciesThermo object's enthalpy
* evaluator. The dependence on pressure originates from the Maxwell relation
*
* \f[
@ -78,7 +78,7 @@ namespace Cantera
* {\left(\frac{dH^o_k}{dP}\right)}_T = V^o_k - T {\left(\frac{dV^o_k}{dT}\right)}_P
* \f]
*
* The entropy is calculated mostly from the SpeciesThermo objects entropy
* The entropy is calculated mostly from the MultiSpeciesThermo objects entropy
* evaluator. The dependence on pressure originates from the Maxwell relation:
*
* \f[

8
include/cantera/thermo/ShomatePoly.h
View file

@ -155,10 +155,10 @@ public:
}
//! @deprecated To be removed after Cantera 2.3. Use
//! SpeciesThermo::modifySpecies instead.
//! MultiSpeciesThermo::modifySpecies instead.
virtual void modifyParameters(doublereal* coeffs) {
warn_deprecated("ShomatePoly::modifyParameters", "To be removed after "
"Cantera 2.3. Use SpeciesThermo::modifySpecies instead.");
"Cantera 2.3. Use MultiSpeciesThermo::modifySpecies instead.");
for (size_t i = 0; i < 7; i++) {
m_coeff[i] = coeffs[i] * 1000 / GasConstant;
}
@ -316,11 +316,11 @@ public:
* @param coeffs Vector of coefficients used to set the
* parameters for the standard state.
* @deprecated To be removed after Cantera 2.3. Use
* SpeciesThermo::modifySpecies instead.
* MultiSpeciesThermo::modifySpecies instead.
*/
virtual void modifyParameters(doublereal* coeffs) {
warn_deprecated("ShomatePoly2::modifyParameters", "To be removed after "
"Cantera 2.3. Use SpeciesThermo::modifySpecies instead.");
"Cantera 2.3. Use MultiSpeciesThermo::modifySpecies instead.");
std::copy(coeffs, coeffs + 15, m_coeff.begin());
m_midT = coeffs[0];
msp_low = ShomatePoly(m_lowT, m_midT, m_Pref, coeffs+1);

282
include/cantera/thermo/SpeciesThermo.h
View file

@ -1,289 +1,29 @@
/**
* @file SpeciesThermo.h
* Virtual base class for the calculation of multiple-species thermodynamic
* reference-state property managers and text for the mgrsrefcalc module (see \ref mgrsrefcalc
* and class \link Cantera::SpeciesThermo SpeciesThermo\endlink).
* @deprecated To be removed after Cantera 2.3.
*/
// Copyright 2001 California Institute of Technology
#ifndef CT_SPECIESTHERMO_H
#define CT_SPECIESTHERMO_H
#pragma message "Deprecated. SpeciesThermo.h will be removed after Cantera 2.3. Use MultiSpeciesThermo.h instead."
#include "cantera/base/ct_defs.h"
#include "MultiSpeciesThermo.h"
namespace Cantera
{
class SpeciesThermoInterpType;
/**
* @defgroup mgrsrefcalc Managers for Calculating Reference-State Thermodynamics
*
* The ThermoPhase object relies on a set of manager classes to calculate the
* thermodynamic properties of the reference state for all of the species in the
* phase. This may be a computationally significant cost, so efficiency is
* important. This group describes how this is done efficiently within Cantera.
*
* To compute the thermodynamic properties of multicomponent solutions, it is
* necessary to know something about the thermodynamic properties of the
* individual species present in the solution. Exactly what sort of species
* properties are required depends on the thermodynamic model for the solution.
* For a gaseous solution (i.e., a gas mixture), the species properties required
* are usually ideal gas properties at the mixture temperature and at a
* reference pressure (almost always at 1 bar).
*
* In defining these standard states for species in a phase, we make the
* following definition. A reference state is a standard state of a species in a
* phase limited to one particular pressure, the reference pressure. The
* reference state specifies the dependence of all thermodynamic functions as a
* function of the temperature, in between a minimum temperature and a maximum
* temperature. The reference state also specifies the molar volume of the
* species as a function of temperature. The molar volume is a thermodynamic
* function. By contrast, a full standard state does the same thing as a
* reference state, but specifies the thermodynamics functions at all pressures.
*
* Whatever the conventions used by a particular solution model, means need to
* be provided to compute the species properties in the reference state. Class
* SpeciesThermo is the base class for a family of classes that compute
* properties of all species in a phase in their reference states, for a range
* of temperatures. Note, the pressure dependence of the species thermodynamic
* functions is not handled by this particular species thermodynamic model.
* SpeciesThermo calculates the reference-state thermodynamic values of all
* species in a single phase during each call. The vector nature of the
* operation leads to a lower operation count and better efficiency, especially
* if the individual reference state classes are known to the reference-state
* manager class so that common operations may be grouped together.
*
* The most important member function for the SpeciesThermo class is the member
* function \link SpeciesThermo::update() update()\endlink. The function
* calculates the values of Cp, H, and S for all of the species at once at the
* specified temperature.
*
* Usually, all of the species in a phase are installed into a SpeciesThermo
* class. However, there is no requirement that a SpeciesThermo object handles
* all of the species in a phase. The member function
* \link SpeciesThermo::install_STIT() install_STIT()\endlink
* is called to install each species into the SpeciesThermo object.
*
* The following classes inherit from SpeciesThermo. Each of these classes
* handle multiple species, usually all of the species in a phase. However,
* there is no requirement that a SpeciesThermo object handles all of the
* species in a phase.
*
* - GeneralSpeciesThermo in file GeneralSpeciesThermo.h
* - This is a general model. Each species is handled separately
* via a vector over SpeciesThermoInterpType classes.
*
* The class SpeciesThermoInterpType is a pure virtual base class for
* calculation of thermodynamic functions for a single species in its reference
* state. The following classes inherit from SpeciesThermoInterpType.
*
* - NasaPoly1 in file NasaPoly1.h
* - This is a one zone model, consisting of a 7 coefficient NASA Polynomial
* format.
* - NasaPoly2 in file NasaPoly2.h
* - This is a two zone model, with each zone consisting of a 7 coefficient
* NASA Polynomial format.
* - ShomatePoly in file ShomatePoly.h
* - This is a one zone model, consisting of a 7 coefficient Shomate
* Polynomial format.
* - ShomatePoly2 in file ShomatePoly.h
* - This is a two zone model, with each zone consisting of a 7 coefficient
* Shomate Polynomial format.
* - ConstCpPoly in file ConstCpPoly.h
* - This is a one-zone constant heat capacity model.
* - Mu0Poly in file Mu0Poly.h
* - This is a multi-zone model. The chemical potential is given at a set
* number of temperatures. Between each temperature the heat capacity is
* treated as a constant.
* - Nasa9Poly1 in file Nasa9Poly1.h
* - This is a one zone model, consisting of the 9 coefficient NASA
* Polynomial format.
* - Nasa9PolyMultiTempRegion in file Nasa9PolyMultiTempRegion.h
* - This is a multiple zone model, consisting of the 9 coefficient NASA
* Polynomial format in each zone.
*
* The GeneralSpeciesThermo SpeciesThermo object is completely general. It does
* not try to coordinate the individual species calculations at all and
* therefore is the slowest but most general implementation.
*
* @ingroup thermoprops
*/
//@{
//! Pure Virtual base class for the species thermo manager classes.
/*!
* This class defines the interface which all subclasses must implement.
*
* Class SpeciesThermo is the base class for a family of classes that compute
* properties of a set of species in their reference state at a range of
* temperatures. Note, the pressure dependence of the reference state is not
* handled by this particular species standard state model.
*/
class SpeciesThermo
//! @deprecated To be removed after Cantera 2.3. Use class MultiSpeciesThermo
//! instead.
class SpeciesThermo : public MultiSpeciesThermo
{
public:
SpeciesThermo() {}
virtual ~SpeciesThermo() {}
//! Duplication routine for objects derived from SpeciesThermo
/*!
* This function can be used to duplicate objects derived from SpeciesThermo
* even if the application only has a pointer to SpeciesThermo to work with.
*/
virtual SpeciesThermo* duplMyselfAsSpeciesThermo() const = 0;
//! Install a new species thermodynamic property parameterization for one
//! species.
/*!
* @param index Index of the species being installed
* @param stit Pointer to the SpeciesThermoInterpType object
* This will set up the thermo for one species
*/
virtual void install_STIT(size_t index,
shared_ptr<SpeciesThermoInterpType> stit) = 0;
//! Modify the species thermodynamic property parameterization for a species
/*!
* @param index Index of the species being installed
* @param spec Pointer to the SpeciesThermoInterpType object
*/
virtual void modifySpecies(size_t index,
shared_ptr<SpeciesThermoInterpType> spec) = 0;
//! Compute the reference-state properties for all species.
/*!
* Given temperature T in K, this method updates the values of the non-
* dimensional heat capacity at constant pressure, enthalpy, and entropy,
* at the reference pressure, Pref of each of the standard states.
*
* @param T Temperature (Kelvin)
* @param cp_R Vector of Dimensionless heat capacities. (length m_kk).
* @param h_RT Vector of Dimensionless enthalpies. (length m_kk).
* @param s_R Vector of Dimensionless entropies. (length m_kk).
*/
virtual void update(doublereal T, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const=0;
//! Like update(), but only updates the single species k.
/*!
* The default treatment is to just call update() which means that
* potentially the operation takes a m_kk*m_kk hit.
*
* @param k species index
* @param T Temperature (Kelvin)
* @param cp_R Vector of Dimensionless heat capacities. (length m_kk).
* @param h_RT Vector of Dimensionless enthalpies. (length m_kk).
* @param s_R Vector of Dimensionless entropies. (length m_kk).
*/
virtual void update_one(size_t k, doublereal T,
doublereal* cp_R,
doublereal* h_RT,
doublereal* s_R) const {
update(T, cp_R, h_RT, s_R);
SpeciesThermo() {
warn_deprecated("class SpeciesThermo", "To be removed after Cantera 2.3. "
"Use class MultiSpeciesThermo instead.");
}
//! Minimum temperature.
/*!
* If no argument is supplied, this method returns the minimum temperature
* for which \e all parameterizations are valid. If an integer index k is
* supplied, then the value returned is the minimum temperature for
* species k in the phase.
*
* @param k Species index
*/
virtual doublereal minTemp(size_t k=npos) const =0;
//! Maximum temperature.
/*!
* If no argument is supplied, this method returns the maximum temperature
* for which \e all parameterizations are valid. If an integer index k is
* supplied, then the value returned is the maximum temperature for
* parameterization k.
*
* @param k Species Index
*/
virtual doublereal maxTemp(size_t k=npos) const =0;
//! The reference-state pressure for species k.
/*!
* Returns the reference state pressure in Pascals for species k. If k is
* left out of the argument list, it returns the reference state pressure
* for the first species. Note that some SpeciesThermo implementations,
* such as those for ideal gases, require that all species in the same
* phase have the same reference state pressures.
*
* @param k Species Index
*/
virtual doublereal refPressure(size_t k=npos) const =0;
//! This utility function reports the type of parameterization used for the
//! species with index number *index*.
/*!
* @param index Species index
*/
virtual int reportType(size_t index=npos) const = 0;
//! This utility function reports back the type of parameterization and
//! all of the parameters for the species with index number *index*.
/*!
* @param index Species index
* @param type Integer type of the standard type
* @param c Vector of coefficients used to set the
* parameters for the standard state.
* @param minTemp output - Minimum temperature
* @param maxTemp output - Maximum temperature
* @param refPressure output - reference pressure (Pa).
*/
virtual void reportParams(size_t index, int& type,
doublereal* const c,
doublereal& minTemp,
doublereal& maxTemp,
doublereal& refPressure) const =0;
//! Report the 298 K Heat of Formation of the standard state of one species
//! (J kmol-1)
/*!
* The 298K Heat of Formation is defined as the enthalpy change to create
* the standard state of the species from its constituent elements in their
* standard states at 298 K and 1 bar.
*
* @param k species index
* @returns the current value of the Heat of Formation at 298K and 1 bar
*/
virtual doublereal reportOneHf298(const size_t k) const = 0;
//! Modify the value of the 298 K Heat of Formation of the standard state of
//! one species in the phase (J kmol-1)
/*!
* The 298K heat of formation is defined as the enthalpy change to create
* the standard state of the species from its constituent elements in their
* standard states at 298 K and 1 bar.
*
* @param k Index of the species
* @param Hf298New Specify the new value of the Heat of Formation at
* 298K and 1 bar. units = J/kmol.
*/
virtual void modifyOneHf298(const size_t k, const doublereal Hf298New) = 0;
//! Restore the original heat of formation of one or more species
/*!
* Resets changes made by modifyOneHf298(). If the species index is not
* specified, the heats of formation for all species are restored.
*/
virtual void resetHf298(const size_t k) = 0;
//! Check if data for all species (0 through nSpecies-1) has been installed.
bool ready(size_t nSpecies);
protected:
//! Mark species *k* as having its thermodynamic data installed
void markInstalled(size_t k);
private:
//! indicates if data for species has been installed
std::vector<bool> m_installed;
};
//@}
}
#endif

51
include/cantera/thermo/SpeciesThermoInterpType.h
View file

@ -25,11 +25,6 @@ class VPSSMgr;
/**
* @defgroup spthermo Species Reference-State Thermodynamic Properties
*
* The ThermoPhase object relies on classes to calculate the thermodynamic
* properties of the reference state for all of the species in the phase. This
* group describes the types and functionality of the classes that calculate
* the reference state thermodynamic functions within %Cantera.
*
* To compute the thermodynamic properties of multicomponent solutions, it is
* necessary to know something about the thermodynamic properties of the
* individual species present in the solution. Exactly what sort of species
@ -57,18 +52,9 @@ class VPSSMgr;
* function. A full standard state does the same thing as a reference state,
* but specifies the thermodynamics functions at all pressures.
*
* Whatever the conventions used by a particular solution model, means need to
* be provided to compute the species properties in the reference state. Class
* SpeciesThermo is the base class for a family of classes that compute
* properties of all species in a phase in their reference states, for a range
* of temperatures. Note, the pressure dependence of the species thermodynamic
* functions is not handled by this particular species thermodynamic model.
* SpeciesThermo calculates the reference-state thermodynamic values of all
* species in a single phase during each call.
*
* The class SpeciesThermoInterpType is a pure virtual base class for
* calculation of thermodynamic functions for a single species in its reference
* state. The following classes inherit from SpeciesThermoInterpType.
* The class SpeciesThermoInterpType is an abstract base class for calculation
* of thermodynamic functions for a single species in its reference state. The
* following classes inherit from SpeciesThermoInterpType.
*
* - NasaPoly1 in file NasaPoly1.h
* - This is a one zone model, consisting of a 7
@ -111,9 +97,7 @@ class VPSSMgr;
* The most important member function for the SpeciesThermoInterpType class is
* the member function SpeciesThermoInterpType::updatePropertiesTemp(). The
* function calculates the values of Cp, H, and S for the specific species
* pertaining to this class. It takes as its arguments the base pointer for the
* vector of Cp, H, and S values for all species in the phase. The offset for
* the species is known within the object.
* pertaining to this class.
*
* A key concept for reference states is that there is a maximum and a minimum
* temperature beyond which the thermodynamic formulation isn't valid. Calls
@ -123,25 +107,12 @@ class VPSSMgr;
* @ingroup thermoprops
*/
//! Pure Virtual Base class for the thermodynamic manager for an individual
//! Abstract Base class for the thermodynamic manager for an individual
//! species' reference state
/*!
* This differs from the SpeciesThermo virtual base class in the sense that this
* class is meant to handle only one species. The speciesThermo class is meant
* to handle the calculation of all the species (or a large subset) in a phase.
*
* One key feature is that the update routines use the same form as the update
* routines in the speciesThermo class. They update into a vector of cp_R, s_R,
* and H_R that spans all of the species in a phase. Therefore, this class must
* carry along a species index into that vector.
*
* These routine may be templated. A key requirement of the template is that
* there is a constructor with the following form:
*
* @code
* SpeciesThermoInterpType(int index, doublereal tlow, doublereal thigh,
* doublereal pref, const doublereal* coeffs)
* @endcode
* routines in the MultiSpeciesThermo class. They update values of cp_R,
* s_R, and H_R.
*
* @ingroup spthermo
*/
@ -250,11 +221,11 @@ public:
* @param coeffs Vector of coefficients used to set the parameters for the
* standard state.
* @deprecated To be removed after Cantera 2.3. Use
* SpeciesThermo::modifySpecies instead.
* MultiSpeciesThermo::modifySpecies instead.
*/
virtual void modifyParameters(doublereal* coeffs) {
warn_deprecated("SpeciesThermoInterpType::modifyParameters", "To be "
"removed after Cantera 2.3. Use SpeciesThermo::modifySpecies "
"removed after Cantera 2.3. Use MultiSpeciesThermo::modifySpecies "
"instead.");
}
@ -374,10 +345,10 @@ public:
doublereal* const coeffs) const;
//! @deprecated To be removed after Cantera 2.3. Use
//! SpeciesThermo::modifySpecies instead.
//! MultiSpeciesThermo::modifySpecies instead.
virtual void modifyParameters(doublereal* coeffs) {
warn_deprecated("STITbyPDSS::modifyParameters", "To be removed after "
"Cantera 2.3. Use SpeciesThermo::modifySpecies instead.");
"Cantera 2.3. Use MultiSpeciesThermo::modifySpecies instead.");
}
private:

2
include/cantera/thermo/SurfPhase.h
View file

@ -187,7 +187,7 @@ public:
* Enthalpies \f$ \hat h^0_k(T) \f$ are computed by the species
* thermodynamic property manager.
*
* \see SpeciesThermo
* \see MultiSpeciesThermo
*/
virtual doublereal enthalpy_mole() const;

8
include/cantera/thermo/ThermoPhase.h
View file

@ -11,7 +11,7 @@
#define CT_THERMOPHASE_H
#include "Phase.h"
#include "SpeciesThermo.h"
#include "MultiSpeciesThermo.h"
#include "cantera/base/global.h"
namespace Cantera
@ -1427,7 +1427,7 @@ public:
*
* @internal
*/
void setSpeciesThermo(SpeciesThermo* spthermo);
void setSpeciesThermo(MultiSpeciesThermo* spthermo);
//! Return a changeable reference to the calculation manager for species
//! reference-state thermodynamic properties
@ -1436,7 +1436,7 @@ public:
*
* @internal
*/
virtual SpeciesThermo& speciesThermo(int k = -1);
virtual MultiSpeciesThermo& speciesThermo(int k = -1);
/**
* @internal
@ -1678,7 +1678,7 @@ protected:
* This class is called when the reference-state thermodynamic properties
* of all the species in the phase needs to be evaluated.
*/
SpeciesThermo* m_spthermo;
MultiSpeciesThermo* m_spthermo;
//! Vector of pointers to the species databases.
/*!

36
include/cantera/thermo/VPSSMgr.h
View file

@ -22,7 +22,7 @@ namespace Cantera
{
class VPStandardStateTP;
class SpeciesThermo;
class MultiSpeciesThermo;
class PDSS;
/**
* @defgroup mgrpdssthermocalc Managers for Calculating Standard-State
@ -76,7 +76,7 @@ class PDSS;
* Typically calls to calculate standard state thermo properties are virtual
* calls at the ThermoPhase level. It is left to the child classes of
* ThermoPhase to specify how these are carried out. Usually, this will involve
* calling the m_spthermo pointer to a SpeciesThermo object to calculate the
* calling the m_spthermo pointer to a MultiSpeciesThermo object to calculate the
* reference state thermodynamic properties. Then, the pressure dependence is
* added in within the child ThermoPhase object to complete the specification of
* the standard state. The VPStandardStateTP class, however, redefines the calls
@ -85,14 +85,14 @@ class PDSS;
*
* - ThermoPhase
* - \link Cantera::ThermoPhase::m_spthermo m_spthermo\endlink
* This is a pointer to a SpeciesThermo manager class that
* This is a pointer to a MultiSpeciesThermo manager class that
* handles the reference %state Thermodynamic calculations.
* - VPStandardStateTP (inherits from ThermoPhase)
* - \link Cantera::ThermoPhase::m_spthermo m_spthermo\endlink
* SpeciesThermo manager handling reference %state Thermodynamic calculations.
* MultiSpeciesThermo manager handling reference %state Thermodynamic calculations.
* may or may not be used by the VPSSMgr class. For species
* which don't have a reference state class defined, a default
* class, called STITbyPDSS which is installed into the SpeciesThermo
* class, called STITbyPDSS which is installed into the MultiSpeciesThermo
* class, actually calculates reference state
* thermo by calling a PDSS object.
* - \link Cantera::VPStandardStateTP::m_VPSS_ptr m_VPSS_ptr\endlink
@ -108,19 +108,19 @@ class PDSS;
* - standardState model = "IdealGas"
* - This model assumes that all species in the phase obey the
* ideal gas law for their pressure dependence. The manager
* uses a SpeciesThermo object to handle the calculation of the
* uses a MultiSpeciesThermo object to handle the calculation of the
* reference state.
* - VPSSMgr_ConstVol
* - standardState model = "ConstVol"
* - This model assumes that all species in the phase obey the
* constant partial molar volume pressure dependence.
* The manager uses a SpeciesThermo object to handle the
* The manager uses a MultiSpeciesThermo object to handle the
* calculation of the reference state.
* - VPSSMgr_Water_ConstVol
* - standardState model = "Water_ConstVol"
* - This model assumes that all species but one in the phase obey the
* constant partial molar volume pressure dependence.
* The manager uses a SpeciesThermo object to handle the
* The manager uses a MultiSpeciesThermo object to handle the
* calculation of the reference state for those species.
* Species 0 is assumed to be water, and a real equation
* of state is used to model the T, P behavior.
@ -233,11 +233,11 @@ public:
//! Constructor
/*!
* @param vptp_ptr Pointer to the Variable pressure ThermoPhase object
* @param spth Pointer to the optional SpeciesThermo object
* @param spth Pointer to the optional MultiSpeciesThermo object
* that will handle the calculation of the reference
* state thermodynamic coefficients.
*/
VPSSMgr(VPStandardStateTP* vptp_ptr, SpeciesThermo* spth = 0);
VPSSMgr(VPStandardStateTP* vptp_ptr, MultiSpeciesThermo* spth = 0);
virtual ~VPSSMgr() {}
VPSSMgr(const VPSSMgr& right);
@ -489,8 +489,8 @@ public:
}
//! Return the pointer to the reference-state Thermo calculator
//! SpeciesThermo object.
SpeciesThermo* SpeciesThermoMgr() {
//! MultiSpeciesThermo object.
MultiSpeciesThermo* SpeciesThermoMgr() {
return m_spthermo;
}
@ -601,9 +601,7 @@ public:
/*!
* Returns the reference state pressure in Pascals for species k. If k is
* left out of the argument list, it returns the reference state pressure
* for the first species. Note that some SpeciesThermo implementations,
* such as those for ideal gases, require that all species in the same
* phase have the same reference state pressures.
* for the first species.
*
* @param k Species index. Default is -1, which returns the generic answer.
*/
@ -682,13 +680,13 @@ public:
//! Initialize the internal shallow pointers in this object
/*!
* There are a bunch of internal shallow pointers that point to the owning
* VPStandardStateTP and SpeciesThermo objects. This function reinitializes
* VPStandardStateTP and MultiSpeciesThermo objects. This function reinitializes
* them. This function is called like an onion.
*
* @param vp_ptr Pointer to the VPStandardStateTP standard state
* @param sp_ptr Pointer to the SpeciesThermo standard state
* @param sp_ptr Pointer to the MultiSpeciesThermo standard state
*/
virtual void initAllPtrs(VPStandardStateTP* vp_ptr, SpeciesThermo* sp_ptr);
virtual void initAllPtrs(VPStandardStateTP* vp_ptr, MultiSpeciesThermo* sp_ptr);
//!@}
@ -703,7 +701,7 @@ protected:
/*!
* Note, this can have a value of 0
*/
SpeciesThermo* m_spthermo;
MultiSpeciesThermo* m_spthermo;
//! The last temperature at which the standard state thermodynamic
//! properties were calculated at.

6
include/cantera/thermo/VPSSMgr_ConstVol.h
View file

@ -33,9 +33,9 @@ public:
/*!
* @param vp_ptr Pointer to the owning VPStandardStateTP object for the
* phase.
* @param spth Pointer to the SpeciesThermo object for the phase.
* @param spth Pointer to the MultiSpeciesThermo object for the phase.
*/
VPSSMgr_ConstVol(VPStandardStateTP* vp_ptr, SpeciesThermo* spth);
VPSSMgr_ConstVol(VPStandardStateTP* vp_ptr, MultiSpeciesThermo* spth);
VPSSMgr_ConstVol(const VPSSMgr_ConstVol& right);
VPSSMgr_ConstVol& operator=(const VPSSMgr_ConstVol& right);
@ -86,7 +86,7 @@ public:
* This function sets up the internal data within this object for
* handling the calculation of the standard state for the species.
*
* - It registers the species with the SpeciesThermo object for the
* - It registers the species with the MultiSpeciesThermo object for the
* containing VPStandardStateTP phase.
* - It grabs the molar volume property and installs its value within
* this object.

10
include/cantera/thermo/VPSSMgr_General.h
View file

@ -37,10 +37,10 @@ public:
/*!
* @param vp_ptr Pointer to the owning VPStandardStateTP object for the
* phase.
* @param spth Pointer to the SpeciesThermo object for the phase.
* @param spth Pointer to the MultiSpeciesThermo object for the phase.
*/
VPSSMgr_General(VPStandardStateTP* vp_ptr,
SpeciesThermo* spth);
MultiSpeciesThermo* spth);
VPSSMgr_General(const VPSSMgr_General& right);
VPSSMgr_General& operator=(const VPSSMgr_General& right);
@ -95,8 +95,8 @@ private:
* @param k Species number
* @param phaseNode_ptr pointer to the phase XML node
* @param doST output variable indicating whether the
* instantiation has resulted in a SpeciesThermo object
* being created and registered with the SpeciesThermo
* instantiation has resulted in a MultiSpeciesThermo object
* being created and registered with the MultiSpeciesThermo
* manager class.
* @returns the pointer to a newly created PDSS object
*/
@ -125,7 +125,7 @@ public:
virtual PDSS_enumType reportPDSSType(int index = -1) const;
virtual VPSSMgr_enumType reportVPSSMgrType() const;
virtual void initAllPtrs(VPStandardStateTP* vp_ptr, SpeciesThermo* sp_ptr);
virtual void initAllPtrs(VPStandardStateTP* vp_ptr, MultiSpeciesThermo* sp_ptr);
private:
//! Shallow pointers containing the PDSS objects for the species

4
include/cantera/thermo/VPSSMgr_IdealGas.h
View file

@ -28,7 +28,7 @@ public:
* @param vp_ptr Pointer to the owning ThermoPhase
* @param spth Species thermo pointer.
*/
VPSSMgr_IdealGas(VPStandardStateTP* vp_ptr, SpeciesThermo* spth);
VPSSMgr_IdealGas(VPStandardStateTP* vp_ptr, MultiSpeciesThermo* spth);
VPSSMgr_IdealGas(const VPSSMgr_IdealGas& right);
VPSSMgr_IdealGas& operator=(const VPSSMgr_IdealGas& right);
@ -55,7 +55,7 @@ public:
* This function sets up the internal data within this object for
* handling the calculation of the standard state for the species.
*
* - It registers the species with the SpeciesThermo object for the
* - It registers the species with the MultiSpeciesThermo object for the
* containing VPStandardStateTP phase.
* - It also creates a PDSS object, which basically contains a
* duplication of some of this information and returns a pointer to

6
include/cantera/thermo/VPSSMgr_Water_ConstVol.h
View file

@ -33,9 +33,9 @@ public:
* Initialize the object.
*
* @param vp_ptr Pointer to the VPStandardStateTP standard state
* @param sp_ptr Pointer to the SpeciesThermo standard state
* @param sp_ptr Pointer to the MultiSpeciesThermo standard state
*/
VPSSMgr_Water_ConstVol(VPStandardStateTP* vp_ptr, SpeciesThermo* sp_ptr);
VPSSMgr_Water_ConstVol(VPStandardStateTP* vp_ptr, MultiSpeciesThermo* sp_ptr);
VPSSMgr_Water_ConstVol(const VPSSMgr_Water_ConstVol& right);
VPSSMgr_Water_ConstVol& operator=(const VPSSMgr_Water_ConstVol& right);
@ -89,7 +89,7 @@ public:
virtual PDSS_enumType reportPDSSType(int index = -1) const;
virtual VPSSMgr_enumType reportVPSSMgrType() const;
virtual void initAllPtrs(VPStandardStateTP* vp_ptr, SpeciesThermo* sp_ptr);
virtual void initAllPtrs(VPStandardStateTP* vp_ptr, MultiSpeciesThermo* sp_ptr);
private:
//! Pointer to the Water PDSS object.

10
include/cantera/thermo/VPSSMgr_Water_HKFT.h
View file

@ -29,12 +29,12 @@ public:
//! Constructor
/*!
* @param vptp_ptr Pointer to the Variable pressure ThermoPhase object
* @param spth Pointer to the optional SpeciesThermo object
* @param spth Pointer to the optional MultiSpeciesThermo object
* that will handle the calculation of the reference
* state thermodynamic coefficients.
*/
VPSSMgr_Water_HKFT(VPStandardStateTP* vptp_ptr,
SpeciesThermo* spth);
MultiSpeciesThermo* spth);
VPSSMgr_Water_HKFT(const VPSSMgr_Water_HKFT& right);
VPSSMgr_Water_HKFT& operator=(const VPSSMgr_Water_HKFT& right);
@ -110,13 +110,13 @@ public:
//! Initialize the internal shallow pointers in this object
/*!
* There are a bunch of internal shallow pointers that point to the owning
* VPStandardStateTP and SpeciesThermo objects. This function reinitializes
* VPStandardStateTP and MultiSpeciesThermo objects. This function reinitializes
* them. This function is called like an onion.
*
* @param vp_ptr Pointer to the VPStandardStateTP standard state
* @param sp_ptr Pointer to the SpeciesThermo standard state
* @param sp_ptr Pointer to the MultiSpeciesThermo standard state
*/
virtual void initAllPtrs(VPStandardStateTP* vp_ptr, SpeciesThermo* sp_ptr);
virtual void initAllPtrs(VPStandardStateTP* vp_ptr, MultiSpeciesThermo* sp_ptr);
private:
//! Shallow pointer to the water object
PDSS_Water* m_waterSS;

6
include/cantera/thermo/WaterSSTP.h
View file

@ -172,9 +172,9 @@ public:
//@}
//! @name Thermodynamic Values for the Species Reference State
/*!
* All functions in this group need to be overrided, because the
* m_spthermo SpeciesThermo function is not adequate for the real equation
* of state.
* All functions in this group need to be overrided, because the m_spthermo
* MultiSpeciesThermo function is not adequate for the real equation of
* state.
*/
//@{

2
samples/cxx/NASA_coeffs/NASA_coeffs.cpp
View file

@ -19,7 +19,7 @@ void demoprog()
doublereal minTemp, maxTemp, refPressure;
// get a reference to the species thermo property manager
SpeciesThermo& sp = gas.speciesThermo();
MultiSpeciesThermo& sp = gas.speciesThermo();
int n, j;

2
src/equil/vcs_MultiPhaseEquil.cpp
View file

@ -863,7 +863,7 @@ int vcs_Cantera_to_vprob(MultiPhase* mphase, VCS_PROB* vprob)
ts_ptr->OwningPhase = VolPhase;
// get a reference to the Cantera species thermo.
SpeciesThermo& sp = tPhase->speciesThermo();
MultiSpeciesThermo& sp = tPhase->speciesThermo();
int spType = sp.reportType(k);
if (spType == SIMPLE) {

2
src/thermo/ConstCpPoly.cpp
View file

@ -83,7 +83,7 @@ void ConstCpPoly::reportParameters(size_t& n, int& type,
void ConstCpPoly::modifyParameters(doublereal* coeffs)
{
warn_deprecated("ConstCpPoly::modifyParameters", "To be removed after "
"Cantera 2.3. Use SpeciesThermo::modifySpecies instead.");
"Cantera 2.3. Use MultiSpeciesThermo::modifySpecies instead.");
m_t0 = coeffs[0];
m_h0_R = coeffs[1] / GasConstant;
m_s0_R = coeffs[2] / GasConstant;

4
src/thermo/LatticeSolidPhase.cpp
View file

@ -9,7 +9,7 @@
#include "cantera/thermo/LatticeSolidPhase.h"
#include "cantera/thermo/ThermoFactory.h"
#include "cantera/thermo/SpeciesThermoFactory.h"
#include "cantera/thermo/GeneralSpeciesThermo.h"
#include "cantera/thermo/MultiSpeciesThermo.h"
#include "cantera/base/ctml.h"
#include "cantera/base/stringUtils.h"
#include "cantera/base/utilities.h"
@ -443,7 +443,7 @@ void LatticeSolidPhase::modifyOneHf298SS(const size_t k, const doublereal Hf298N
for (size_t n = 0; n < m_lattice.size(); n++) {
if (lkstart_[n+1] < k) {
size_t kk = k-lkstart_[n];
SpeciesThermo& l_spthermo = m_lattice[n]->speciesThermo();
MultiSpeciesThermo& l_spthermo = m_lattice[n]->speciesThermo();
l_spthermo.modifyOneHf298(kk, Hf298New);
}
}

3
src/thermo/Mu0Poly.cpp
View file

@ -6,7 +6,6 @@
* (see \ref spthermo and class \link Cantera::Mu0Poly Mu0Poly\endlink).
*/
#include "cantera/thermo/Mu0Poly.h"
#include "cantera/thermo/SpeciesThermo.h"
#include "cantera/base/ctml.h"
#include "cantera/base/stringUtils.h"
@ -84,7 +83,7 @@ void Mu0Poly::reportParameters(size_t& n, int& type,
void Mu0Poly::modifyParameters(doublereal* coeffs)
{
warn_deprecated("Mu0Poly::modifyParameters", "To be removed after "
"Cantera 2.3. Use SpeciesThermo::modifySpecies instead.");
"Cantera 2.3. Use MultiSpeciesThermo::modifySpecies instead.");
processCoeffs(coeffs);
}

89
src/thermo/GeneralSpeciesThermo.cpp → src/thermo/MultiSpeciesThermo.cpp
View file

@ -1,12 +1,12 @@
/**
* @file GeneralSpeciesThermo.cpp
* Declarations for a completely general species thermodynamic property
* manager for a phase (see \ref spthermo and
* \link Cantera::GeneralSpeciesThermo GeneralSpeciesThermo\endlink).
* @file MultiSpeciesThermo.cpp
* Declarations for a thermodynamic property manager for multiple species
* in a phase (see \ref spthermo and
* \link Cantera::MultiSpeciesThermo MultiSpeciesThermo\endlink).
*/
// Copyright 2001-2004 California Institute of Technology
#include "cantera/thermo/GeneralSpeciesThermo.h"
#include "cantera/thermo/MultiSpeciesThermo.h"
#include "cantera/thermo/SpeciesThermoFactory.h"
#include "cantera/base/stringUtils.h"
#include "cantera/base/utilities.h"
@ -14,15 +14,14 @@
namespace Cantera
{
GeneralSpeciesThermo::GeneralSpeciesThermo() :
MultiSpeciesThermo::MultiSpeciesThermo() :
m_tlow_max(0.0),
m_thigh_min(1.0E30),
m_p0(OneAtm)
{
}
GeneralSpeciesThermo::GeneralSpeciesThermo(const GeneralSpeciesThermo& b) :
SpeciesThermo(b),
MultiSpeciesThermo::MultiSpeciesThermo(const MultiSpeciesThermo& b) :
m_tpoly(b.m_tpoly),
m_speciesLoc(b.m_speciesLoc),
m_tlow_max(b.m_tlow_max),
@ -41,14 +40,13 @@ GeneralSpeciesThermo::GeneralSpeciesThermo(const GeneralSpeciesThermo& b) :
}
}
GeneralSpeciesThermo&
GeneralSpeciesThermo::operator=(const GeneralSpeciesThermo& b)
MultiSpeciesThermo&
MultiSpeciesThermo::operator=(const MultiSpeciesThermo& b)
{
if (&b == this) {
return *this;
}
SpeciesThermo::operator=(b);
m_sp.clear();
// Copy SpeciesThermoInterpType objects from 'b'
for (const auto& sp : b.m_sp) {
@ -68,20 +66,22 @@ GeneralSpeciesThermo::operator=(const GeneralSpeciesThermo& b)
return *this;
}
SpeciesThermo* GeneralSpeciesThermo::duplMyselfAsSpeciesThermo() const
MultiSpeciesThermo* MultiSpeciesThermo::duplMyselfAsSpeciesThermo() const
{
return new GeneralSpeciesThermo(*this);
warn_deprecated("MultiSpeciesThermo::duplMyselfAsSpeciesThermo",
"To be removed after Cantera 2.3");
return new MultiSpeciesThermo(*this);
}
void GeneralSpeciesThermo::install_STIT(size_t index,
void MultiSpeciesThermo::install_STIT(size_t index,
shared_ptr<SpeciesThermoInterpType> stit_ptr)
{
if (!stit_ptr) {
throw CanteraError("GeneralSpeciesThermo::install_STIT",
throw CanteraError("MultiSpeciesThermo::install_STIT",
"null pointer");
}
AssertThrowMsg(m_speciesLoc.find(index) == m_speciesLoc.end(),
"GeneralSpeciesThermo::install_STIT",
"MultiSpeciesThermo::install_STIT",
"Index position isn't null, duplication of assignment: {}", index);
int type = stit_ptr->reportType();
m_speciesLoc[index] = {type, m_sp[type].size()};
@ -96,31 +96,31 @@ void GeneralSpeciesThermo::install_STIT(size_t index,
markInstalled(index);
}
void GeneralSpeciesThermo::modifySpecies(size_t index,
void MultiSpeciesThermo::modifySpecies(size_t index,
shared_ptr<SpeciesThermoInterpType> spthermo)
{
if (!spthermo) {
throw CanteraError("GeneralSpeciesThermo::modifySpecies",
throw CanteraError("MultiSpeciesThermo::modifySpecies",
"null pointer");
}
if (m_speciesLoc.find(index) == m_speciesLoc.end()) {
throw CanteraError("GeneralSpeciesThermo::modifySpecies",
throw CanteraError("MultiSpeciesThermo::modifySpecies",
"Species with this index not previously added: {}",
index);
}
int type = spthermo->reportType();
if (m_speciesLoc[index].first != type) {
throw CanteraError("GeneralSpeciesThermo::modifySpecies",
throw CanteraError("MultiSpeciesThermo::modifySpecies",
"Type of parameterization changed: {} != {}", type,
m_speciesLoc[index].first);
}
if (spthermo->minTemp() > m_tlow_max) {
throw CanteraError("GeneralSpeciesThermo::modifySpecies",
throw CanteraError("MultiSpeciesThermo::modifySpecies",
"Cannot increase minimum temperature for phase from {} to {}",
m_tlow_max, spthermo->minTemp());
}
if (spthermo->maxTemp() < m_thigh_min) {
throw CanteraError("GeneralSpeciesThermo::modifySpecies",
throw CanteraError("MultiSpeciesThermo::modifySpecies",
"Cannot increase minimum temperature for phase from {} to {}",
m_thigh_min, spthermo->maxTemp());
}
@ -128,14 +128,14 @@ void GeneralSpeciesThermo::modifySpecies(size_t index,
m_sp[type][m_speciesLoc[index].second] = {index, spthermo};
}
void GeneralSpeciesThermo::installPDSShandler(size_t k, PDSS* PDSS_ptr,
void MultiSpeciesThermo::installPDSShandler(size_t k, PDSS* PDSS_ptr,
VPSSMgr* vpssmgr_ptr)
{
auto stit_ptr = make_shared<STITbyPDSS>(vpssmgr_ptr, PDSS_ptr);
install_STIT(k, stit_ptr);
}
void GeneralSpeciesThermo::update_one(size_t k, doublereal t, doublereal* cp_R,
void MultiSpeciesThermo::update_one(size_t k, doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const
{
const SpeciesThermoInterpType* sp_ptr = provideSTIT(k);
@ -144,7 +144,7 @@ void GeneralSpeciesThermo::update_one(size_t k, doublereal t, doublereal* cp_R,
}
}
void GeneralSpeciesThermo::update(doublereal t, doublereal* cp_R,
void MultiSpeciesThermo::update(doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const
{
auto iter = m_sp.begin();
@ -160,7 +160,7 @@ void GeneralSpeciesThermo::update(doublereal t, doublereal* cp_R,
}
}
int GeneralSpeciesThermo::reportType(size_t index) const
int MultiSpeciesThermo::reportType(size_t index) const
{
const SpeciesThermoInterpType* sp = provideSTIT(index);
if (sp) {
@ -169,7 +169,7 @@ int GeneralSpeciesThermo::reportType(size_t index) const
return -1;
}
void GeneralSpeciesThermo::reportParams(size_t index, int& type,
void MultiSpeciesThermo::reportParams(size_t index, int& type,
doublereal* const c, doublereal& minTemp_, doublereal& maxTemp_,
doublereal& refPressure_) const
{
@ -183,7 +183,7 @@ void GeneralSpeciesThermo::reportParams(size_t index, int& type,
}
}
doublereal GeneralSpeciesThermo::minTemp(size_t k) const
doublereal MultiSpeciesThermo::minTemp(size_t k) const
{
if (k != npos) {
const SpeciesThermoInterpType* sp = provideSTIT(k);
@ -194,7 +194,7 @@ doublereal GeneralSpeciesThermo::minTemp(size_t k) const
return m_tlow_max;
}
doublereal GeneralSpeciesThermo::maxTemp(size_t k) const
doublereal MultiSpeciesThermo::maxTemp(size_t k) const
{
if (k != npos) {
const SpeciesThermoInterpType* sp = provideSTIT(k);
@ -205,7 +205,7 @@ doublereal GeneralSpeciesThermo::maxTemp(size_t k) const
return m_thigh_min;
}
doublereal GeneralSpeciesThermo::refPressure(size_t k) const
doublereal MultiSpeciesThermo::refPressure(size_t k) const
{
if (k != npos) {
const SpeciesThermoInterpType* sp = provideSTIT(k);
@ -216,7 +216,7 @@ doublereal GeneralSpeciesThermo::refPressure(size_t k) const
return m_p0;
}
SpeciesThermoInterpType* GeneralSpeciesThermo::provideSTIT(size_t k)
SpeciesThermoInterpType* MultiSpeciesThermo::provideSTIT(size_t k)
{
try {
const std::pair<int, size_t>& loc = m_speciesLoc.at(k);
@ -226,7 +226,7 @@ SpeciesThermoInterpType* GeneralSpeciesThermo::provideSTIT(size_t k)
}
}
const SpeciesThermoInterpType* GeneralSpeciesThermo::provideSTIT(size_t k) const
const SpeciesThermoInterpType* MultiSpeciesThermo::provideSTIT(size_t k) const
{
try {
const std::pair<int, size_t>& loc = m_speciesLoc.at(k);
@ -236,7 +236,7 @@ const SpeciesThermoInterpType* GeneralSpeciesThermo::provideSTIT(size_t k) const
}
}
doublereal GeneralSpeciesThermo::reportOneHf298(const size_t k) const
doublereal MultiSpeciesThermo::reportOneHf298(const size_t k) const
{
const SpeciesThermoInterpType* sp_ptr = provideSTIT(k);
doublereal h = -1.0;
@ -246,7 +246,7 @@ doublereal GeneralSpeciesThermo::reportOneHf298(const size_t k) const
return h;
}
void GeneralSpeciesThermo::modifyOneHf298(const size_t k, const doublereal Hf298New)
void MultiSpeciesThermo::modifyOneHf298(const size_t k, const doublereal Hf298New)
{
SpeciesThermoInterpType* sp_ptr = provideSTIT(k);
if (sp_ptr) {
@ -254,7 +254,7 @@ void GeneralSpeciesThermo::modifyOneHf298(const size_t k, const doublereal Hf298
}
}
void GeneralSpeciesThermo::resetHf298(const size_t k)
void MultiSpeciesThermo::resetHf298(const size_t k)
{
SpeciesThermoInterpType* sp_ptr = provideSTIT(k);
if (sp_ptr) {
@ -262,4 +262,23 @@ void GeneralSpeciesThermo::resetHf298(const size_t k)
}
}
bool MultiSpeciesThermo::ready(size_t nSpecies) {
if (m_installed.size() < nSpecies) {
return false;
}
for (size_t k = 0; k < nSpecies; k++) {
if (!m_installed[k]) {
return false;
}
}
return true;
}
void MultiSpeciesThermo::markInstalled(size_t k) {
if (k >= m_installed.size()) {
m_installed.resize(k+1, false);
}
m_installed[k] = true;
}
}

2
src/thermo/Nasa9Poly1.cpp
View file

@ -105,7 +105,7 @@ void Nasa9Poly1::reportParameters(size_t& n, int& type,
void Nasa9Poly1::modifyParameters(doublereal* coeffs)
{
warn_deprecated("Nasa9Poly1::modifyParameters", "To be removed after "
"Cantera 2.3. Use SpeciesThermo::modifySpecies instead.");
"Cantera 2.3. Use MultiSpeciesThermo::modifySpecies instead.");
for (int i = 0; i < 9; i++) {
m_coeff[i] = coeffs[i];
}

2
src/thermo/Nasa9PolyMultiTempRegion.cpp
View file

@ -170,7 +170,7 @@ void Nasa9PolyMultiTempRegion::reportParameters(size_t& n, int& type,
void Nasa9PolyMultiTempRegion::modifyParameters(doublereal* coeffs)
{
warn_deprecated("Nasa9PolyMultiTempRegion::modifyParameters", "To be "
"removed after Cantera 2.3. Use SpeciesThermo::modifySpecies instead.");
"removed after Cantera 2.3. Use MultiSpeciesThermo::modifySpecies instead.");
int index = 3;
for (size_t iReg = 0; iReg < m_regionPts.size(); iReg++) {
m_regionPts[iReg]->modifyParameters(coeffs + index);

2
src/thermo/PDSS.cpp
View file

@ -176,7 +176,7 @@ void PDSS::initThermo()
}
void PDSS::initAllPtrs(VPStandardStateTP* tp, VPSSMgr* vpssmgr_ptr,
SpeciesThermo* spthermo)
MultiSpeciesThermo* spthermo)
{
m_tp = tp;
m_vpssmgr_ptr = vpssmgr_ptr;

2
src/thermo/PDSS_HKFT.cpp
View file

@ -445,7 +445,7 @@ void PDSS_HKFT::initThermo()
}
void PDSS_HKFT::initAllPtrs(VPStandardStateTP* vptp_ptr, VPSSMgr* vpssmgr_ptr,
SpeciesThermo* spthermo_ptr)
MultiSpeciesThermo* spthermo_ptr)
{
PDSS::initAllPtrs(vptp_ptr, vpssmgr_ptr, spthermo_ptr);
m_waterSS = &dynamic_cast<PDSS_Water&>(*m_tp->providePDSS(0));

2
src/thermo/PDSS_IonsFromNeutral.cpp
View file

@ -95,7 +95,7 @@ PDSS* PDSS_IonsFromNeutral::duplMyselfAsPDSS() const
}
void PDSS_IonsFromNeutral::initAllPtrs(VPStandardStateTP* tp, VPSSMgr* vpssmgr_ptr,
SpeciesThermo* spthermo)
MultiSpeciesThermo* spthermo)
{
PDSS::initAllPtrs(tp, vpssmgr_ptr, spthermo);

24
src/thermo/SpeciesThermo.cpp
View file

@ -1,24 +0,0 @@
#include "cantera/thermo/SpeciesThermo.h"
namespace Cantera {
bool SpeciesThermo::ready(size_t nSpecies) {
if (m_installed.size() < nSpecies) {
return false;
}
for (size_t k = 0; k < nSpecies; k++) {
if (!m_installed[k]) {
return false;
}
}
return true;
}
void SpeciesThermo::markInstalled(size_t k) {
if (k >= m_installed.size()) {
m_installed.resize(k+1, false);
}
m_installed[k] = true;
}
}

3
src/thermo/SpeciesThermoFactory.cpp
View file

@ -7,8 +7,7 @@
// Copyright 2001 California Institute of Technology
#include "cantera/thermo/SpeciesThermoFactory.h"
#include "cantera/thermo/SpeciesThermo.h"
#include "cantera/thermo/GeneralSpeciesThermo.h"
#include "cantera/thermo/MultiSpeciesThermo.h"
#include "cantera/thermo/Mu0Poly.h"
#include "cantera/thermo/Nasa9PolyMultiTempRegion.h"
#include "cantera/thermo/Nasa9Poly1.h"

2
src/thermo/ThermoFactory.cpp
View file

@ -10,7 +10,7 @@
#include "cantera/thermo/Species.h"
#include "cantera/thermo/speciesThermoTypes.h"
#include "cantera/thermo/SpeciesThermoFactory.h"
#include "cantera/thermo/GeneralSpeciesThermo.h"
#include "cantera/thermo/MultiSpeciesThermo.h"
#include "cantera/thermo/IdealGasPhase.h"
#include "cantera/thermo/VPSSMgr.h"
#include "VPSSMgrFactory.h"

16
src/thermo/ThermoPhase.cpp
View file

@ -11,7 +11,6 @@
#include "cantera/base/stringUtils.h"
#include "cantera/thermo/ThermoFactory.h"
#include "cantera/thermo/SpeciesThermoInterpType.h"
#include "cantera/thermo/GeneralSpeciesThermo.h"
#include "cantera/equil/ChemEquil.h"
#include "cantera/equil/MultiPhase.h"
#include "cantera/base/ctml.h"
@ -25,7 +24,7 @@ namespace Cantera
{
ThermoPhase::ThermoPhase() :
m_spthermo(new GeneralSpeciesThermo()), m_speciesData(0),
m_spthermo(new MultiSpeciesThermo()), m_speciesData(0),
m_phi(0.0),
m_hasElementPotentials(false),
m_chargeNeutralityNecessary(false),
@ -43,7 +42,7 @@ ThermoPhase::~ThermoPhase()
}
ThermoPhase::ThermoPhase(const ThermoPhase& right) :
m_spthermo(new GeneralSpeciesThermo()),
m_spthermo(new MultiSpeciesThermo()),
m_speciesData(0),
m_phi(0.0),
m_hasElementPotentials(false),
@ -72,7 +71,7 @@ ThermoPhase& ThermoPhase::operator=(const ThermoPhase& right)
// Pointer to the species thermodynamic property manager
// We own this, so we need to do a deep copy
m_spthermo = (right.m_spthermo)->duplMyselfAsSpeciesThermo();
m_spthermo = new MultiSpeciesThermo(*right.m_spthermo);
// Do a deep copy of species Data, because we own this
m_speciesData.resize(m_kk);
@ -630,20 +629,15 @@ void ThermoPhase::setState_SPorSV(doublereal Starget, doublereal p,
}
}
void ThermoPhase::setSpeciesThermo(SpeciesThermo* spthermo)
void ThermoPhase::setSpeciesThermo(MultiSpeciesThermo* spthermo)
{
if (!dynamic_cast<GeneralSpeciesThermo*>(spthermo)) {
warn_deprecated("ThermoPhase::setSpeciesThermo",
"Use of SpeciesThermo classes other than "
"GeneralSpeciesThermo is deprecated.");
}
if (m_spthermo && m_spthermo != spthermo) {
delete m_spthermo;
}
m_spthermo = spthermo;
}
SpeciesThermo& ThermoPhase::speciesThermo(int k)
MultiSpeciesThermo& ThermoPhase::speciesThermo(int k)
{
if (!m_spthermo) {
throw CanteraError("ThermoPhase::speciesThermo()",

22
src/thermo/VPSSMgr.cpp
View file

@ -16,7 +16,7 @@
#include "cantera/thermo/VPStandardStateTP.h"
#include "cantera/thermo/SpeciesThermoFactory.h"
#include "cantera/thermo/PDSS.h"
#include "cantera/thermo/GeneralSpeciesThermo.h"
#include "cantera/thermo/MultiSpeciesThermo.h"
#include "cantera/base/utilities.h"
#include "cantera/base/xml.h"
@ -24,7 +24,7 @@ using namespace std;
namespace Cantera
{
VPSSMgr::VPSSMgr(VPStandardStateTP* vptp_ptr, SpeciesThermo* spthermo) :
VPSSMgr::VPSSMgr(VPStandardStateTP* vptp_ptr, MultiSpeciesThermo* spthermo) :
m_kk(0),
m_vptp_ptr(vptp_ptr),
m_spthermo(spthermo),
@ -115,22 +115,18 @@ VPSSMgr* VPSSMgr::duplMyselfAsVPSSMgr() const
}
void VPSSMgr::initAllPtrs(VPStandardStateTP* vp_ptr,
SpeciesThermo* sp_ptr)
MultiSpeciesThermo* sp_ptr)
{
m_vptp_ptr = vp_ptr;
m_spthermo = sp_ptr;
// Take care of STITTbyPDSS objects
// Go see if the SpeciesThermo type is a GeneralSpeciesThermo
GeneralSpeciesThermo* gst = dynamic_cast<GeneralSpeciesThermo*>(sp_ptr);
if (gst) {
for (size_t k = 0; k < m_kk; k++) {
SpeciesThermoInterpType* st = gst->provideSTIT(k);
STITbyPDSS* stpd = dynamic_cast<STITbyPDSS*>(st);
if (stpd) {
PDSS* PDSS_ptr = vp_ptr->providePDSS(k);
stpd->initAllPtrs(k, this, PDSS_ptr);
}
for (size_t k = 0; k < m_kk; k++) {
SpeciesThermoInterpType* st = m_spthermo->provideSTIT(k);
STITbyPDSS* stpd = dynamic_cast<STITbyPDSS*>(st);
if (stpd) {
PDSS* PDSS_ptr = vp_ptr->providePDSS(k);
stpd->initAllPtrs(k, this, PDSS_ptr);
}
}
}

6
src/thermo/VPSSMgrFactory.cpp
View file

@ -20,7 +20,7 @@
#include "cantera/thermo/VPSSMgr_General.h"
#include "cantera/thermo/SpeciesThermoFactory.h"
#include "cantera/thermo/GeneralSpeciesThermo.h"
#include "cantera/thermo/MultiSpeciesThermo.h"
#include "cantera/base/stringUtils.h"
#include "cantera/base/ctml.h"
@ -235,7 +235,7 @@ VPSSMgr* VPSSMgrFactory::newVPSSMgr(VPStandardStateTP* vp_ptr,
}
// first get the reference state handler.
SpeciesThermo* spth = new GeneralSpeciesThermo();
MultiSpeciesThermo* spth = new MultiSpeciesThermo();
vp_ptr->setSpeciesThermo(spth);
// Next, if we have specific directions, use them to get the VPSSSMgr object
@ -292,7 +292,7 @@ VPSSMgr* VPSSMgrFactory::newVPSSMgr(VPStandardStateTP* vp_ptr,
VPSSMgr* VPSSMgrFactory::newVPSSMgr(VPSSMgr_enumType type,
VPStandardStateTP* vp_ptr)
{
SpeciesThermo& spthermoRef = vp_ptr->speciesThermo();
MultiSpeciesThermo& spthermoRef = vp_ptr->speciesThermo();
switch (type) {
case cVPSSMGR_IDEALGAS:
return new VPSSMgr_IdealGas(vp_ptr, &spthermoRef);

2
src/thermo/VPSSMgr_ConstVol.cpp
View file

@ -22,7 +22,7 @@ using namespace std;
namespace Cantera
{
VPSSMgr_ConstVol::VPSSMgr_ConstVol(VPStandardStateTP* vp_ptr, SpeciesThermo* spth) :
VPSSMgr_ConstVol::VPSSMgr_ConstVol(VPStandardStateTP* vp_ptr, MultiSpeciesThermo* spth) :
VPSSMgr(vp_ptr, spth)
{
m_useTmpRefStateStorage = true;

24
src/thermo/VPSSMgr_General.cpp
View file

@ -21,7 +21,6 @@
#include "cantera/thermo/PDSS_SSVol.h"
#include "cantera/thermo/PDSS_HKFT.h"
#include "cantera/thermo/PDSS_IonsFromNeutral.h"
#include "cantera/thermo/GeneralSpeciesThermo.h"
#include "cantera/base/utilities.h"
using namespace std;
@ -30,7 +29,7 @@ namespace Cantera
{
VPSSMgr_General::VPSSMgr_General(VPStandardStateTP* vp_ptr,
SpeciesThermo* spth) :
MultiSpeciesThermo* spth) :
VPSSMgr(vp_ptr, spth)
{
// Might want to do something other than holding this true.
@ -72,7 +71,7 @@ VPSSMgr* VPSSMgr_General::duplMyselfAsVPSSMgr() const
return new VPSSMgr_General(*this);
}
void VPSSMgr_General::initAllPtrs(VPStandardStateTP* vp_ptr, SpeciesThermo* sp_ptr)
void VPSSMgr_General::initAllPtrs(VPStandardStateTP* vp_ptr, MultiSpeciesThermo* sp_ptr)
{
VPSSMgr::initAllPtrs(vp_ptr, sp_ptr);
@ -138,7 +137,6 @@ PDSS* VPSSMgr_General::returnPDSS_ptr(size_t k, const XML_Node& speciesNode,
{
PDSS* kPDSS = 0;
doST = true;
GeneralSpeciesThermo* genSpthermo = dynamic_cast<GeneralSpeciesThermo*>(m_spthermo);
const XML_Node* const ss = speciesNode.findByName("standardState");
if (!ss) {
@ -155,32 +153,20 @@ PDSS* VPSSMgr_General::returnPDSS_ptr(size_t k, const XML_Node& speciesNode,
}
} else if (model == "waterIAPWS" || model == "waterPDSS") {
kPDSS = new PDSS_Water(m_vptp_ptr, 0);
if (!genSpthermo) {
throw CanteraError("VPSSMgr_General::returnPDSS_ptr",
"failed dynamic cast");
}
genSpthermo->installPDSShandler(k, kPDSS, this);
m_spthermo->installPDSShandler(k, kPDSS, this);
m_useTmpRefStateStorage = false;
} else if (model == "HKFT") {
doST = false;
kPDSS = new PDSS_HKFT(m_vptp_ptr, k, speciesNode, *phaseNode_ptr, true);
if (!genSpthermo) {
throw CanteraError("VPSSMgr_General::returnPDSS_ptr",
"failed dynamic cast");
}
genSpthermo->installPDSShandler(k, kPDSS, this);
m_spthermo->installPDSShandler(k, kPDSS, this);
} else if (model == "IonFromNeutral") {
if (!genSpthermo) {
throw CanteraError("VPSSMgr_General::returnPDSS_ptr",
"failed dynamic cast");
}
doST = false;
kPDSS = new PDSS_IonsFromNeutral(m_vptp_ptr, k, speciesNode, *phaseNode_ptr, true);
if (!kPDSS) {
throw CanteraError("VPSSMgr_General::returnPDSS_ptr",
"new PDSS_IonsFromNeutral failed");
}
genSpthermo->installPDSShandler(k, kPDSS, this);
m_spthermo->installPDSShandler(k, kPDSS, this);
} else if (model == "constant" || model == "temperature_polynomial" || model == "density_temperature_polynomial") {
VPSSMgr::installSTSpecies(k, speciesNode, phaseNode_ptr);
kPDSS = new PDSS_SSVol(m_vptp_ptr, k, speciesNode, *phaseNode_ptr, true);

4
src/thermo/VPSSMgr_IdealGas.cpp
View file

@ -15,7 +15,7 @@
#include "cantera/thermo/VPSSMgr_IdealGas.h"
#include "cantera/base/ctml.h"
#include "cantera/thermo/SpeciesThermoFactory.h"
#include "cantera/thermo/SpeciesThermo.h"
#include "cantera/thermo/MultiSpeciesThermo.h"
#include "cantera/thermo/PDSS_IdealGas.h"
using namespace std;
@ -23,7 +23,7 @@ using namespace std;
namespace Cantera
{
VPSSMgr_IdealGas::VPSSMgr_IdealGas(VPStandardStateTP* vp_ptr, SpeciesThermo* spth) :
VPSSMgr_IdealGas::VPSSMgr_IdealGas(VPStandardStateTP* vp_ptr, MultiSpeciesThermo* spth) :
VPSSMgr(vp_ptr, spth)
{
m_useTmpRefStateStorage = true;

12
src/thermo/VPSSMgr_Water_ConstVol.cpp
View file

@ -17,7 +17,6 @@
#include "cantera/thermo/VPSSMgr_Water_ConstVol.h"
#include "cantera/thermo/PDSS_Water.h"
#include "cantera/thermo/PDSS_ConstVol.h"
#include "cantera/thermo/GeneralSpeciesThermo.h"
#include "cantera/thermo/VPStandardStateTP.h"
#include "cantera/base/ctml.h"
@ -26,7 +25,7 @@ using namespace std;
namespace Cantera
{
VPSSMgr_Water_ConstVol::VPSSMgr_Water_ConstVol(VPStandardStateTP* vp_ptr,
SpeciesThermo* spth) :
MultiSpeciesThermo* spth) :
VPSSMgr(vp_ptr, spth),
m_waterSS(0)
{
@ -58,7 +57,7 @@ VPSSMgr* VPSSMgr_Water_ConstVol::duplMyselfAsVPSSMgr() const
}
void VPSSMgr_Water_ConstVol::initAllPtrs(VPStandardStateTP* vp_ptr,
SpeciesThermo* sp_ptr)
MultiSpeciesThermo* sp_ptr)
{
VPSSMgr::initAllPtrs(vp_ptr, sp_ptr);
m_waterSS = dynamic_cast<PDSS_Water*>(m_vptp_ptr->providePDSS(0));
@ -242,12 +241,7 @@ PDSS* VPSSMgr_Water_ConstVol::createInstallPDSS(size_t k,
}
delete m_waterSS;
m_waterSS = new PDSS_Water(m_vptp_ptr, 0);
GeneralSpeciesThermo* genSpthermo = dynamic_cast<GeneralSpeciesThermo*>(m_spthermo);
if (!genSpthermo) {
throw CanteraError("VPSSMgr_Water_ConstVol::installSpecies",
"failed dynamic cast");
}
genSpthermo->installPDSShandler(k, m_waterSS, this);
m_spthermo->installPDSShandler(k, m_waterSS, this);
kPDSS = m_waterSS;
} else {
VPSSMgr::installSTSpecies(k, speciesNode, phaseNode_ptr);

21
src/thermo/VPSSMgr_Water_HKFT.cpp
View file

@ -18,7 +18,7 @@
#include "cantera/thermo/PDSS_Water.h"
#include "cantera/thermo/PDSS_HKFT.h"
#include "cantera/thermo/VPStandardStateTP.h"
#include "cantera/thermo/GeneralSpeciesThermo.h"
#include "cantera/thermo/MultiSpeciesThermo.h"
#include "cantera/base/xml.h"
#include "cantera/base/stringUtils.h"
@ -28,7 +28,7 @@ namespace Cantera
{
VPSSMgr_Water_HKFT::VPSSMgr_Water_HKFT(VPStandardStateTP* vp_ptr,
SpeciesThermo* spth) :
MultiSpeciesThermo* spth) :
VPSSMgr(vp_ptr, spth),
m_waterSS(0),
m_tlastRef(-1.0)
@ -241,13 +241,7 @@ PDSS* VPSSMgr_Water_HKFT::createInstallPDSS(size_t k,
}
delete m_waterSS;
m_waterSS = new PDSS_Water(m_vptp_ptr, 0);
GeneralSpeciesThermo* genSpthermo = dynamic_cast<GeneralSpeciesThermo*>(m_spthermo);
if (!genSpthermo) {
throw CanteraError("VPSSMgr_Water_HKFT::installSpecies",
"failed dynamic cast");
}
genSpthermo->installPDSShandler(k, m_waterSS, this);
m_spthermo->installPDSShandler(k, m_waterSS, this);
kPDSS = m_waterSS;
} else {
if (ss->attrib("model") != "HKFT") {
@ -257,18 +251,13 @@ PDSS* VPSSMgr_Water_HKFT::createInstallPDSS(size_t k,
}
kPDSS = new PDSS_HKFT(m_vptp_ptr, k, speciesNode, *phaseNode_ptr, true);
GeneralSpeciesThermo* genSpthermo = dynamic_cast<GeneralSpeciesThermo*>(m_spthermo);
if (!genSpthermo) {
throw CanteraError("VPSSMgr_Water_HKFT::installSpecies",
"failed dynamic cast");
}
genSpthermo->installPDSShandler(k, kPDSS, this);
m_spthermo->installPDSShandler(k, kPDSS, this);
}
return kPDSS;
}
void VPSSMgr_Water_HKFT::initAllPtrs(VPStandardStateTP* vp_ptr,
SpeciesThermo* sp_ptr)
MultiSpeciesThermo* sp_ptr)
{
VPSSMgr::initAllPtrs(vp_ptr, sp_ptr);
m_waterSS = dynamic_cast<PDSS_Water*>(m_vptp_ptr->providePDSS(0));

3
test/thermo/thermoParameterizations.cpp
View file

@ -2,7 +2,6 @@
#include "cantera/thermo/speciesThermoTypes.h"
#include "cantera/thermo/IdealGasPhase.h"
#include "cantera/thermo/ConstCpPoly.h"
#include "cantera/thermo/GeneralSpeciesThermo.h"
#include "cantera/thermo/NasaPoly2.h"
#include "cantera/thermo/ShomatePoly.h"
#include "cantera/base/stringUtils.h"
@ -52,7 +51,7 @@ TEST_F(SpeciesThermoInterpTypeTest, install_const_cp)
TEST_F(SpeciesThermoInterpTypeTest, DISABLED_install_bad_pref)
{
// Currently broken because GeneralSpeciesThermo does not enforce reference
// Currently broken because MultiSpeciesThermo does not enforce reference
// pressure consistency.
auto sO2 = make_shared<Species>("O2", parseCompString("O:2"));
auto sH2 = make_shared<Species>("H2", parseCompString("H:2"));