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I tried to upgrade the description of SpeciesThermo and SpeciesThermoInterpType
vs VPSSMgr and PDSS types.
This commit is contained in:
Harry Moffat 2008-10-13 21:01:48 +00:00
parent f8d6bd639e
commit c3fb4e4193
22 changed files with 343 additions and 124 deletions
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4
Cantera/src/thermo/GeneralSpeciesThermo.h
View file

@ -1,7 +1,7 @@
/**
* @file GeneralSpeciesThermo.h
* Headers for a completely general species thermodynamic property
* manager for a phase (see \ref spthermo and
* manager for a phase (see \ref mgrsrefcalc and
* \link Cantera::GeneralSpeciesThermo GeneralSpeciesThermo\endlink).
*
* Because it is general, it is slow.
@ -33,7 +33,7 @@ namespace Cantera {
* temperature needed for each species. What it does is to create
* a vector of SpeciesThermoInterpType objects.
*
* @ingroup spthermo
* @ingroup mgrsrefcalc
*/
class GeneralSpeciesThermo : public SpeciesThermo {

4
Cantera/src/thermo/NasaThermo.h
View file

@ -2,7 +2,7 @@
* @file NasaThermo.h
* Header for the 2 regime 7 coefficient Nasa thermodynamic
* polynomials for multiple species in a phase, derived from the
* \link Cantera::SpeciesThermo SpeciesThermo\endlink base class (see \ref spthermo and
* \link Cantera::SpeciesThermo SpeciesThermo\endlink base class (see \ref mgrsrefcalc and
* \link Cantera::NasaThermo NasaThermo\endlink).
*/
@ -50,7 +50,7 @@ namespace Cantera {
* coefficients of this parameterization.
* @see importCTML
*
* @ingroup spthermo
* @ingroup mgrsrefcalc
*/
class NasaThermo : public SpeciesThermo {

2
Cantera/src/thermo/PDSSFactory.cpp
View file

@ -2,7 +2,7 @@
* @file SpeciesThermoFactory.cpp
* Definitions for factory to build instances of classes that manage the
* standard-state thermodynamic properties of a set of species
* (see \ref spthermo and class \link Cantera::SpeciesThermoFactory SpeciesThermoFactory\endlink);
* (see \ref pdssthermo and class \link Cantera::SpeciesThermoFactory SpeciesThermoFactory\endlink);
*/
/*
* $Id$

10
Cantera/src/thermo/PDSS_ConstVol.h
View file

@ -2,7 +2,7 @@
* @file PDSS_ConstVol.h
* Declarations for the class PDSS_ConstVol (pressure dependent standard state)
* which handles calculations for a single species with a constant molar volume in a phase
* (see class \link Cantera::PDSS_ConstVol PDSS_ConstVol\endlink).
* (see class \ref pdssthermo and \link Cantera::PDSS_ConstVol PDSS_ConstVol\endlink).
*/
/*
* Copywrite (2006) Sandia Corporation. Under the terms of
@ -22,10 +22,12 @@ namespace Cantera {
class XML_Node;
class VPStandardStateTP;
/**
* Class for pressure dependent standard states.
* This class is for a single Ideal Gas species.
//! Class for pressure dependent standard states that use a constant volume model
/*!
* Class for pressure dependent standard states that use a constant volume model.
*
*
* @ingroup pdssthermo
*/
class PDSS_ConstVol : public PDSS {

3
Cantera/src/thermo/PDSS_HKFT.h
View file

@ -3,7 +3,7 @@
* Declarations for the class PDSS_HKFT (pressure dependent standard state)
* which handles calculations for a single species in a phase using the
* HKFT standard state
* (see class \link Cantera::PDSS_HKFT PDSS_HKFT\endlink).
* (see \ref pdssthermo and class \link Cantera::PDSS_HKFT PDSS_HKFT\endlink).
*/
/* $Author$
* $Date$
@ -52,6 +52,7 @@ namespace Cantera {
* It only recalculates the standard state when the setState functions
* for temperature and pressure are called
*
* @ingroup pdssthermo
*/
class PDSS_HKFT : public PDSS {

8
Cantera/src/thermo/PDSS_IdealGas.h
View file

@ -2,7 +2,7 @@
* @file PDSS_IdealGas.h
* Declarations for the class PDSS_IdealGas (pressure dependent standard state)
* which handles calculations for a single ideal gas species in a phase
* (see class \link Cantera::PDSS_IdealGas PDSS_IdealGas\endlink).
* (see \ref pdssthermo and class \link Cantera::PDSS_IdealGas PDSS_IdealGas\endlink).
*/
/*
* Copywrite (2006) Sandia Corporation. Under the terms of
@ -23,10 +23,12 @@ namespace Cantera {
class XML_Node;
class VPStandardStateTP;
/**
* Derived class for pressure dependent standard states.
//! Derived class for pressure dependent standard states of an ideal gas species
/*!
* This class is for a single Ideal Gas species.
*
* @ingroup pdssthermo
*/
class PDSS_IdealGas : public PDSS {

2
Cantera/src/thermo/PDSS_Water.cpp
View file

@ -193,7 +193,7 @@ namespace Cantera {
std::string inputFile, std::string id) {
if (inputFile.size() == 0) {
throw CanteraError("aterTp::initThermo",
throw CanteraError("PDSS_Water::constructPDSSFile",
"input file is null");
}
std::string path = findInputFile(inputFile);

3
Cantera/src/thermo/PDSS_Water.h
View file

@ -2,7 +2,7 @@
* @file PDSS_Water.h
* Implementation of a pressure dependent standard state
* virtual function for a Pure Water Phase
* (see class \link Cantera::PDSS_Water PDSS_Water\endlink).
* (see \ref pdssthermo and class \link Cantera::PDSS_Water PDSS_Water\endlink).
*/
/*
* Copywrite (2006) Sandia Corporation. Under the terms of
@ -53,6 +53,7 @@ namespace Cantera {
* They assume u_liq(TP) = 0.0, s_liq(TP) = 0.0, where TP is the
* triple point conditions.
*
* @ingroup pdssthermo
*/
class PDSS_Water : public PDSS {

4
Cantera/src/thermo/ShomateThermo.h
View file

@ -2,7 +2,7 @@
* @file ShomateThermo.h
* Header for the 2 regions Shomate polynomial
* for multiple species in a phase, derived from the
* \link Cantera::SpeciesThermo SpeciesThermo\endlink base class (see \ref spthermo and
* \link Cantera::SpeciesThermo SpeciesThermo\endlink base class (see \ref mgrsrefcalc and
* \link Cantera::ShomateThermo ShomateThermo\endlink).
*/
/*
@ -59,7 +59,7 @@ namespace Cantera {
* the implicit integration of (t = T 1000), which provides a
* multiplier of 1000 to the Enthalpy equation.
*
* @ingroup spthermo
* @ingroup mgrsrefcalc
*/
class ShomateThermo : public SpeciesThermo {

2
Cantera/src/thermo/SimpleThermo.h
View file

@ -45,7 +45,7 @@ namespace Cantera {
*
* @see ConstCpPoly
*
* @ingroup spthermo
* @ingroup mgrsrefcalc
*/
class SimpleThermo : public SpeciesThermo {

94
Cantera/src/thermo/SpeciesThermo.h
View file

@ -1,7 +1,7 @@
/**
* @file SpeciesThermo.h
* Virtual base class for the calculation of multiple-species thermodynamic
* reference-state property managers and text for the spthermo module (see \ref spthermo
* reference-state property managers and text for the mgrsrefcalc module (see \ref mgrsrefcalc
* and class \link Cantera::SpeciesThermo SpeciesThermo\endlink).
*/
@ -24,7 +24,14 @@ namespace Cantera {
class SpeciesThermoInterpType;
/**
* @defgroup spthermo Species Reference-State Thermodynamic Properties
* @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
@ -34,17 +41,8 @@ namespace Cantera {
* 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). For other types of solutions, however, it may
* not be possible to isolate the species in a "pure" state. For
* example, the thermodynamic properties of, say, Na+ and Cl- in
* saltwater are not easily determined from data on the properties
* of solid NaCl, or solid Na metal, or chlorine gas. In this
* case, the solvation in water is fundamental to the identity of
* the species, and some other reference state must be used. One
* common convention for liquid solutions is to use thermodynamic
* data for the solutes in the limit of infinite dilution within the
* pure solvent; another convention is to reference all properties
* to unit molality.
* 1 bar).
*
*
* In defining these standard states for species in a phase, we make
* the following definition. A reference state is a standard state
@ -54,22 +52,46 @@ namespace Cantera {
* 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.
* A full standard state does the same thing as a reference state,
* but specifies the thermodynamics functions at all pressures.
* function. By constrast, 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.
* 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 following classes inherit from SpeciesThermo. Each of these classes
* handle multiple species, usually all of the species in a phas. However,
* 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. There are
* two member functions that are called to install each species into
* the %SpeciesThermo.
* One routine is called \link SpeciesThermo::install() install()\endlink.
* It is called with the index of the species in the phase,
* an integer type delineating
* the SpeciesThermoInterpType object, and a listing of the
* parameters for that parameterization. A factory routine is called based
* on the integer type. The other routine is called
* \link SpeciesThermo::install_STIT() install_STIT()\endlink.
* It accepts as an argument a pointer to an already formed
* SpeciesThermoInterpType 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.
*
@ -143,12 +165,10 @@ namespace Cantera {
* calculations at all and therefore is the slowest but
* most general implementation.
*
* @ingroup phases
* @ingroup thermoprops
*/
//@{
//////////////////////// class SpeciesThermo ////////////////////
//! Pure Virtual base class for the species thermo manager classes.
/*!
@ -222,8 +242,7 @@ namespace Cantera {
*/
virtual void install(std::string name, int index, int type,
const doublereal* c,
doublereal minTemp,
doublereal maxTemp,
doublereal minTemp, doublereal maxTemp,
doublereal refPressure)=0;
//! Install a new species thermodynamic property
@ -250,14 +269,16 @@ namespace Cantera {
* @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;
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.
@ -266,7 +287,6 @@ namespace Cantera {
* (length m_kk).
* @param s_R Vector of Dimensionless entropies.
* (length m_kk).
*
*/
virtual void update_one(int k, doublereal T,
doublereal* cp_R,

117
Cantera/src/thermo/SpeciesThermoInterpType.h
View file

@ -1,7 +1,8 @@
/**
* @file SpeciesThermoInterpType.h
* Pure Virtual Base class for individual species reference state
* themodynamic managers (see \ref spthermo and class \link Cantera::SpeciesThermoInterpType SpeciesThermoInterpType \endlink).
* themodynamic managers and text for the spthermo module
* (see \ref spthermo and class \link Cantera::SpeciesThermoInterpType SpeciesThermoInterpType \endlink).
*/
/*
* $Author$
@ -21,6 +22,120 @@ namespace Cantera {
class PDSS;
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 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). For other types of solutions, however, it may
* not be possible to isolate the species in a "pure" state. For
* example, the thermodynamic properties of, say, Na+ and Cl- in
* saltwater are not easily determined from data on the properties
* of solid NaCl, or solid Na metal, or chlorine gas. In this
* case, the solvation in water is fundamental to the identity of
* the species, and some other reference state must be used. One
* common convention for liquid solutions is to use thermodynamic
* data for the solutes in the limit of infinite dilution within the
* pure solvent; another convention is to reference all properties
* to unit molality.
*
* 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.
* 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.
*
* - 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 multizoned 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.
* .
* - STITbyPDSS in file SpeciesThermoInterpType.h
* - This is an object that calculates reference state thermodynamic
* functions by relying on a pressure dependent
* standard state object (i.e., a PDSS object) to calculate
* the thermodynamic functions.
* .
*
* The most important member function for the %SpeciesThermoInterpType class
* is the member function
* \link SpeciesThermoInterpType::updatePropertiesTemp() updatePropertiesTemp()\endlink.
* 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.
*
* 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 for temperatures outside this range will cause the
* object to throw a CanteraError.
*
* @ingroup thermoprops
*/
//! Pure Virtual Base class for the thermoydnamic manager for
//! an individual species' reference state
/*!

16
Cantera/src/thermo/SpeciesThermoMgr.h
View file

@ -3,7 +3,7 @@
* This file contains descriptions of templated subclasses of
* the virtual base class, SpeciesThermo, which
* include SpeciesThermoDuo and SpeciesThermo1
* (see \ref spthermo and classes
* (see \ref mgrsrefcalc and classes
* \link Cantera::SpeciesThermoDuo SpeciesThermoDuo\endlink and
* \link Cantera::SpeciesThermo1 SpeciesThermo1\endlink)
*
@ -42,7 +42,7 @@ namespace Cantera {
* @param s_R Vector of Dimensionless entropies.
* (length m_kk).
*
* @ingroup spthermo
* @ingroup mgrsrefcalc
*/
template<class InputIter>
inline void _updateAll(InputIter begin,
@ -66,7 +66,7 @@ namespace Cantera {
* @param begin Beginning iterator
* @param end end iterator
*
* @ingroup spthermo
* @ingroup mgrsrefcalc
*/
template<class InputIter>
doublereal _minTemp(InputIter begin, InputIter end) {
@ -86,7 +86,7 @@ namespace Cantera {
* @param begin Beginning iterator
* @param end end iterator
*
* @ingroup spthermo
* @ingroup mgrsrefcalc
*/
template<class _InputIter>
doublereal _maxTemp(_InputIter begin, _InputIter end) {
@ -100,7 +100,7 @@ namespace Cantera {
//! Exception thrown if species reference pressures don't match.
/*!
* @ingroup spthermo
* @ingroup mgrsrefcalc
*/
class RefPressureMismatch : public CanteraError {
public:
@ -121,7 +121,7 @@ namespace Cantera {
//! Unknown species thermo manager string error
/*!
* @ingroup spthermo
* @ingroup mgrsrefcalc
*/
class UnknownSpeciesThermo : public CanteraError {
public:
@ -154,7 +154,7 @@ namespace Cantera {
*
* Note this seems to be a slow way to do things, and it may be on its way out.
*
* @ingroup spthermo
* @ingroup mgrsrefcalc
*/
template<class T1, class T2>
class SpeciesThermoDuo : public SpeciesThermo {
@ -346,7 +346,7 @@ namespace Cantera {
*
* @deprecated Note this is currently unused and it may be on its way out.
*
* @ingroup spthermo
* @ingroup mgrsrefcalc
*/
template<class SPM>
class SpeciesThermo1 : public SpeciesThermo {

21
Cantera/src/thermo/ThermoPhase.h
View file

@ -161,6 +161,7 @@ namespace Cantera {
* in the class IdealSolnGasVPSS, because at this level they look alike having
* the same mixing rules with respect to the specification of the excess
* thermodynamic properties.
*
* The third class of objects are actually all derivatives of the MolalityVPSSTP
* object. They assume that the standard states are temperature and
* pressure dependent. But, they also assume that the standard states are
@ -1803,10 +1804,15 @@ namespace Cantera {
void setSpeciesThermo(SpeciesThermo* spthermo)
{ m_spthermo = spthermo; }
/**
* @internal Return a changeable reference to the species thermodynamic property
* manager. @todo This method will fail if no species thermo
* manager has been installed.
//! Return a changeable reference to the calculation manager
//! for species reference-state thermodynamic properties
/*!
*
* @todo This method will fail if no species thermo
* manager has been installed.
*
* @internal
*/
SpeciesThermo& speciesThermo() { return *m_spthermo; }
@ -1989,7 +1995,12 @@ namespace Cantera {
protected:
//! Pointer to the species thermodynamic property manager
//! Pointer to the calculation manager for species
//! reference-state thermodynamic properties
/*!
* This class is called when the reference-state thermodynamic properties
* of all the species in the phase needs to be evaluated.
*/
SpeciesThermo* m_spthermo;
/// Pointer to the XML tree containing the species

2
Cantera/src/thermo/VPSSMgr.cpp
View file

@ -3,7 +3,7 @@
* Definition file for a virtual base class that manages
* the calculation of standard state properties for all of the
* species in a single phase, assuming a variable P and T standard state
* (see \ref thermoprops and
* (see \ref mgrpdssthermocalc and
* class \link Cantera::VPSSMgr VPSSMgr\endlink).
*/
/*

151
Cantera/src/thermo/VPSSMgr.h
View file

@ -3,7 +3,7 @@
* Declaration file for a virtual base class that manages
* the calculation of standard state properties for all of the
* species in a single phase, assuming a variable P and T standard state
* (see \ref thermoprops and
* (see \ref mgrpdssthermocalc and
* class \link Cantera::VPSSMgr VPSSMgr\endlink).
*/
@ -32,7 +32,7 @@ namespace Cantera {
class SpeciesThermo;
class PDSS;
/**
* @defgroup vpssmgrthermo Species Standard-State Thermodynamic Properties
* @defgroup mgrpdssthermocalc Managers for Calculating Standard-State Thermodynamics
*
* To compute the thermodynamic properties of multicomponent
* solutions, it is necessary to know something about the
@ -54,58 +54,81 @@ namespace Cantera {
* pure solvent; another convention is to reference all properties
* to unit molality.
*
* 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.
* A full standard state does the same thing as a reference state,
* but specifies the thermodynamics functions at all pressures.
* 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.
* A full standard state does the same thing as a reference state,
* but specifies the thermodynamics functions at all pressures.
*
* Class VPSSMgr is the base class
* for a family of classes that compute properties of all
* species in a phase in their standard states, for a range of temperatures
* and pressures.
* Class VPSSMgr is the base class
* for a family of classes that compute properties of all
* species in a phase in their standard states, for a range of temperatures
* and pressures.
*
* Phases which use the VPSSMGr class must have their respective
* ThermoPhase objects actually be derivatives of the VPStandardState
* class. These classes assume that there exists a standard state
* Phases which use the VPSSMGr class must have their respective
* ThermoPhase objects actually be derivatives of the VPStandardState
* class. These classes assume that there exists a standard state
* for each species in the phase, where the Thermodynamic functions are specified
* as a function of temperature and pressure. Standard state objects for each
* as a function of temperature and pressure. Standard state thermo objects for each
* species in the phase are all derived from the PDSS virtual base class.
* Calculators for these
* standard state, which coordinate the calculation for all of the species
* standard state thermo , which coordinate the calculation for all of the species
* in a phase, are all derived from VPSSMgr.
* In turn, these standard states may employ reference state calculation to
* aid in their calculations. And the VPSSMgr calculators may also employ
* SimpleThermo calculators to help in calculating the properties for all of the
* species in a phase. However, there are some PDSS objects which do not employ
* reference state calculations. An example of this is real equation of state for
* liquid water used within the calculation of brine thermodynamcis.
* In general, the independent variables that completely describe the state of the
* system for this class are temperature, the
* phase pressure, and N - 1 species mole or mass fractions or molalities.
* The standard state thermodynamics combined with the mixing rules yields
* the thermodynamic functions for the phase. Mixing rules are given in terms
* of specifying the molar-base activity coefficients or activities.
* Lists of phases which belong to this group are given below
* reference state calculations. An example of this is a real equation of state for
* liquid water used within the calculation of brine thermodynamcis.
*
* 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 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 to the calculation of
* standard state properties to use VPSSMgr class calls. A listing of
* these classes and important pointers are supplied below.
*
*
* - ThermoPhase
* - \link Cantera::ThermoPhase::m_spthermo m_spthermo\endlink
* This is a pointer to a %SpeciesThermo 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.
* 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, actually calculates reference state
* thermo by calling a PDSS object.
* - \link Cantera::VPStandardStateTP::m_VPSS_ptr m_VPSS_ptr\endlink
* This is a pointer to a %VPSSMgr class which handles the
* standard %state thermo calculations. It may
* or may not use the pointer, m_spthermo, in its calculations.
* .
* .
*
* The following classes inherit from VPSSMgr. Each of these classes
* handle multiple species and by definition all of the species in a phase.
* It is a requirement that a VPSSMgr object handles all of the
* species in a phase.
*
* The following classes inherit from VPSSMgr. Each of these classes
* handle multiple species and by definition all of the species in a phase.
* It is a requirement that a VPSSMgr object handles all of the
* species in a phase.
*
* - VPSSMgr_IdealGas
* - 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 SimpleThermo object to handle the calculation of the
* uses a SpeciesThermo object to handle the calculation of the
* reference state.
* .
*
@ -113,7 +136,7 @@ namespace Cantera {
* - standardState model = "ConstVol"
* - This model assumes that all species in the phase obey the
* constant partial molar volume pressure dependence.
* The manager uses a SimpleThermo object to handle the
* The manager uses a SpeciesThermo object to handle the
* calculation of the reference state.
* .
*
@ -121,13 +144,13 @@ namespace Cantera {
* - 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 SimpleThermo object to handle the
* The manager uses a SpeciesThermo 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.
* .
*
* - VPSSMgr_Water_HKFT.
* - VPSSMgr_Water_HKFT
* - standardState model = "Water_HKFT"
* - This model assumes that all species but one in the phase obey the
* HKFT equation of state.
@ -140,22 +163,56 @@ namespace Cantera {
* - This model is completely general. Nothing is assumed at this
* level. Calls consist of loops to PDSS property evalulations.
* .
*
* The choice of which VPSSMGr object to be used is implicitly made by
* Cantera by querying the XML data file for compatibility.
* .
*
* The choice of which VPSSMgr object to be used is implicitly made by
* %Cantera by querying the XML data file for compatibility.
* However, each of these VPSSMgr objects may be explicitly requested in the XML file
* by adding in the following XML nodes into the thermo section of the
* phase XML Node. For example, this explicitly requests that the VPSSMgr_IdealGas
* object be used to handle the standard state calculations.
* by adding in the following XML node into the thermo section of the
* phase XML Node. For example, the code example listed below
* explicitly requests that the VPSSMgr_IdealGas
* object be used to handle the standard state thermodynamics calculations.
*
* @verbatim
<phase id="Silane_Pyrolysis" dim="3">
. . .
<thermo model="VPIdealGas">
<standardState model="IdealGas"\>
<\thermo>
. . .
<\phase>
@endverbatim
*
* If it turns out that the VPSSMgr_IdealGas class can not handle the standard
* state calculation, then %Cantera will fail during the instantiation phase
* printing out an informative error message.
*
* @ingroup phases
* In the source code listing above, the thermo model, VPIdealGas ,was requested. The
* thermo model specifies the type of ThermoPhase object to use. In this case
* the object IdealSolnGasVPSS (with the ideal gas suboption) is used. %IdealSolnGasVPSS
* inherits from VPStandardStateTP, so that it actually has a VPSSMgr pointer
* to be specified. Note, in addition to the IdealGas entry to the model
* parameter in standardState node, we could have also specified the "General"
* option. The general option will always work. An example of this
* usage is listed below.
*
* @verbatim
<phase id="Silane_Pyrolysis" dim="3">
. . .
<thermo model="VPIdealGas">
<standardState model="General"\>
<\thermo>
. . .
<\phase>
@endverbatim
*
* The "General" option will cause the VPSSMgr_General %VPSSMgr class to be used.
* In this manager, the calculations are all handled at the PDSS object
* level. This is completely general, but, may be significantly
* slower.
*
*
* @ingroup thermoprops
*/
//! Virtual base class for the classes that manage the calculation

6
Cantera/src/thermo/VPSSMgrFactory.h
View file

@ -2,7 +2,7 @@
* @file VPSSMgrFactory.h
* Header for factory to build instances of classes that manage the
* standard-state thermodynamic properties of a set of species
* (see \ref spthermo and class \link Cantera::VPSSMgrFactory VPSSMgrFactory\endlink);
* (see \ref mgrpdssthermocalc and class \link Cantera::VPSSMgrFactory VPSSMgrFactory\endlink);
*/
/*
@ -33,7 +33,7 @@ namespace Cantera {
//! Throw a named error for an unknown or missing vpss species thermo model.
/*!
*
* @ingroup thermoprops
* @ingroup mgrpdssthermocalc
*/
class UnknownVPSSMgrModel: public CanteraError {
public:
@ -75,7 +75,7 @@ namespace Cantera {
* otherwise simply returns the pointer to the existing
* instance.
*
* @ingroup thermoprops
* @ingroup mgrpdssthermocalc
*/
class VPSSMgrFactory : public FactoryBase {

2
Cantera/src/thermo/VPSSMgr_ConstVol.h
View file

@ -32,6 +32,8 @@ namespace Cantera {
* The calculation of multiple-species thermodynamic
* property managers for variable temperature and pressure standard
* states assuming a constant partial molar volume assumption.
*
* @ingroup mgrpdssthermocalc
*/
class VPSSMgr_ConstVol : public VPSSMgr {

4
Cantera/src/thermo/VPSSMgr_General.h
View file

@ -3,7 +3,7 @@
* Declaration file for a derived class that handles the calculation
* of standard state thermo properties for
* a set of species belonging to a single phase in a completely general
* but slow way (see \ref thermoprops and
* but slow way (see \ref mgrpdssthermocalc and
* class \link Cantera::VPSSMgr_General VPSSMgr_General\endlink).
*/
/*
@ -40,6 +40,8 @@ namespace Cantera {
* but slow way.
* The way this does this is to call the underlying PDSS routines one at a
* time for every species.
*
* @ingroup mgrpdssthermocalc
*/
class VPSSMgr_General : public VPSSMgr {

4
Cantera/src/thermo/VPSSMgr_IdealGas.h
View file

@ -3,7 +3,7 @@
* Declaration file for a derived class that handles the calculation
* of standard state thermo properties for
* a set of species which have an Ideal Gas dependence
* (see \ref thermoprops and
* (see \ref mgrpdssthermocalc and
* class \link Cantera::VPSSMgr_IdealGas VPSSMgr_IdealGas\endlink).
*/
/*
@ -41,6 +41,8 @@ namespace Cantera {
* 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.
*
* @ingroup mgrpdssthermocalc
*/
class VPSSMgr_IdealGas : public VPSSMgr {

4
Cantera/src/thermo/VPSSMgr_Water_ConstVol.h
View file

@ -4,7 +4,7 @@
* of standard state thermo properties for real water and
* a set of species which have a constant molar volume pressure
* dependence
* (see \ref thermoprops and
* (see \ref mgrpdssthermocalc and
* class \link Cantera::VPSSMgr_ConstVol VPSSMgr_ConstVol\endlink).
*/
@ -42,6 +42,8 @@ namespace Cantera {
* 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.
*
* @ingroup mgrpdssthermocalc
*/
class VPSSMgr_Water_ConstVol : public VPSSMgr {

4
Cantera/src/thermo/VPSSMgr_Water_HKFT.h
View file

@ -3,7 +3,7 @@
* Declaration file for a derived class that handles the calculation
* of standard state thermo properties for real water and
* a set of species which have the HKFT equation of state
* (see \ref thermoprops and
* (see \ref mgrpdssthermocalc and
* class \link Cantera::VPSSMgr_Water_HKFT VPSSMgr_Water_HKFT\endlink).
*/
/*
@ -40,6 +40,8 @@ namespace Cantera {
* 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.
*
* @ingroup mgrpdssthermocalc
*/
class VPSSMgr_Water_HKFT : public VPSSMgr {