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Cleaned up Doxygen documentation for class SpeciesThermo and descendants

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This commit is contained in:
Ray Speth 2013-03-04 17:31:19 +00:00
parent c7ff7dd1cf
commit c68e01d475
7 changed files with 81 additions and 662 deletions
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101
include/cantera/thermo/GeneralSpeciesThermo.h
View file

@ -16,7 +16,6 @@
#include "StatMech.h"
#include "speciesThermoTypes.h"
namespace Cantera
{
@ -32,9 +31,7 @@ namespace Cantera
*/
class GeneralSpeciesThermo : public SpeciesThermo
{
public:
//! Constructor
GeneralSpeciesThermo();
@ -53,7 +50,6 @@ public:
//! Destructor
virtual ~GeneralSpeciesThermo();
//! Duplicator
virtual SpeciesThermo* duplMyselfAsSpeciesThermo() const ;
//! Install a new species thermodynamic property
@ -78,8 +74,7 @@ public:
* is valid.
* @param maxTemp maximum temperature for which this parameterization
* is valid.
* @param refPressure standard-state pressure for this
* parameterization.
* @param refPressure standard-state pressure for this parameterization.
* @see speciesThermoTypes.h
*
* @todo Create a factory method for SpeciesThermoInterpType.
@ -90,12 +85,6 @@ public:
doublereal minTemp, doublereal maxTemp,
doublereal refPressure);
//! Install a new species thermodynamic property
//! parameterization for one species.
/*!
* @param stit_ptr Pointer to the SpeciesThermoInterpType object
* This will set up the thermo for one species
*/
virtual void install_STIT(SpeciesThermoInterpType* stit_ptr);
//! Install a PDSS object to handle the reference state thermodynamics
@ -113,93 +102,21 @@ public:
/*!
* @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).
* @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.
* 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;
//! 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, 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,
@ -217,17 +134,13 @@ public:
private:
//! Provide the SpeciesthermoInterpType object
/*!
* provide access to the SpeciesThermoInterpType object.
* This
*
* @param k integer parameter
* @param k species index
*
* @return pointer to the SpeciesThermoInterpType object.
*/
SpeciesThermoInterpType* provideSTIT(size_t k);
protected:
/**
* This is the main unknown in the object. It is
* a list of pointers to type SpeciesThermoInterpType.
@ -255,15 +168,11 @@ protected:
*/
size_t m_kk;
//! Make the class VPSSMgr a friend because we need to access
//! the function provideSTIT()
friend class VPSSMgr;
};
}
#endif

113
include/cantera/thermo/SimpleThermo.h
View file

@ -13,13 +13,11 @@
namespace Cantera
{
/*!
* A constant-heat capacity species thermodynamic property manager class.
* This makes the
* assumption that the heat capacity is a constant. Then, the following
* relations are used to complete the specification of the thermodynamic
* functions for each species in the phase.
* A constant-heat capacity species thermodynamic property manager class. This
* makes the assumption that the heat capacity is a constant. Then, the
* following relations are used to complete the specification of the
* thermodynamic functions for each species in the phase.
*
* \f[
* \frac{c_p(T)}{R} = Cp0\_R
@ -47,14 +45,9 @@ namespace Cantera
*/
class SimpleThermo : public SpeciesThermo
{
public:
//! Initialized to the type of parameterization
/*!A
* Note, this value is used in some template functions. For this object the
* value is SIMPLE.
*/
//! The type of parameterization. Note, this value is used in some
//! template functions. For this object the value is SIMPLE.
const int ID;
//! Constructor
@ -113,15 +106,6 @@ public:
return *this;
}
//! Duplication routine for objects which inherit from
//! %SpeciesThermo
/*!
* This virtual routine can be used to duplicate %SpeciesThermo objects
* inherited from %SpeciesThermo even if the application only has
* a pointer to %SpeciesThermo to work with.
* ->commented out because we first need to add copy constructors
* and assignment operators to all of the derived classes.
*/
virtual SpeciesThermo* duplMyselfAsSpeciesThermo() const {
SimpleThermo* nt = new SimpleThermo(*this);
return (SpeciesThermo*) nt;
@ -130,7 +114,6 @@ public:
//! Install a new species thermodynamic property
//! parameterization for one species.
/*!
*
* @param name String name of the species
* @param index Species index, k
* @param type int flag specifying the type of parameterization to be
@ -146,8 +129,7 @@ public:
* is valid.
* @param maxTemp_ maximum temperature for which this parameterization
* is valid.
* @param refPressure_ standard-state pressure for this
* parameterization.
* @param refPressure_ standard-state pressure for this parameterization.
*
* @see ConstCpPoly
*/
@ -193,31 +175,10 @@ public:
m_p0 = refPressure_;
}
//! Install a new species thermodynamic property
//! parameterization for one species.
/*!
* @param stit_ptr Pointer to the SpeciesThermoInterpType object
* This will set up the thermo for one species
*/
virtual void install_STIT(SpeciesThermoInterpType* stit_ptr) {
throw CanteraError("install_STIT", "not implemented");
}
//! 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 {
size_t k, ki;
@ -235,12 +196,9 @@ public:
/*!
* @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).
* @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 {
@ -252,16 +210,6 @@ public:
s_R[k] = m_s0_R[loc] + m_cp0_R[loc] * (logt - m_logt0[loc]);
}
//! 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 {
if (k == npos) {
return m_tlow_max;
@ -270,16 +218,6 @@ public:
}
}
//! 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 {
if (k == npos) {
return m_thigh_min;
@ -288,37 +226,17 @@ public:
}
}
//! 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 {
return m_p0;
}
//! 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 {
return SIMPLE;
}
/*!
* This utility function reports back the type of
* parameterization and all of the parameters for the
* species, index.
* This utility function reports back the type of parameterization and all
* of the parameters for the species, index.
*
* @param index Species index
* @param type Integer type of the standard type
@ -328,7 +246,6 @@ public:
* @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,
@ -349,7 +266,6 @@ public:
}
#ifdef H298MODIFY_CAPABILITY
virtual doublereal reportOneHf298(int k) const {
throw CanteraError("reportHF298", "unimplemented");
}
@ -357,11 +273,9 @@ public:
virtual void modifyOneHf298(const int k, const doublereal Hf298New) {
throw CanteraError("reportHF298", "unimplemented");
}
#endif
protected:
protected:
//! Mapping between the species index and the vector index where the coefficients are kept
/*!
* This object doesn't have a one-to one correspondence between the species index, kspec,
@ -437,7 +351,6 @@ protected:
* This is less than or equal to the number of species in the phase.
*/
size_t m_nspData;
};
}

134
include/cantera/thermo/SpeciesThermo.h
View file

@ -6,7 +6,6 @@
*/
// Copyright 2001 California Institute of Technology
#ifndef CT_SPECIESTHERMO_H
#define CT_SPECIESTHERMO_H
@ -14,7 +13,6 @@
namespace Cantera
{
class SpeciesThermoInterpType;
/**
@ -26,7 +24,6 @@ class SpeciesThermoInterpType;
* 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
@ -37,7 +34,6 @@ class SpeciesThermoInterpType;
* 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
@ -83,7 +79,6 @@ class SpeciesThermoInterpType;
* 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
@ -92,22 +87,16 @@ class SpeciesThermoInterpType;
* - NasaThermo in file NasaThermo.h
* - This is a two zone model, with each zone consisting of a 7
* coefficient Nasa Polynomial format.
* .
* - ShomateThermo in file ShomateThermo.h
* - This is a two zone model, with each zone consisting of a 7
* coefficient Shomate Polynomial format.
* .
* - SimpleThermo in file SimpleThermo.h
* - This is a one-zone constant heat capacity model.
* .
* - GeneralSpeciesThermo in file GeneralSpeciesThermo.h
* - This is a general model. Each species is handled separately
* via a vector over SpeciesThermoInterpType classes.
* .
* - SpeciesThermoDuo in file SpeciesThermoMgr.h
* - This is a combination of two SpeciesThermo types.
* .
* .
*
* The class SpeciesThermoInterpType is a pure virtual base class for
* calculation of thermodynamic functions for a single species
@ -117,65 +106,53 @@ class 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.
* .
* .In particular the NasaThermo %SpeciesThermo-derived model has
* been optimized for execution speed. It's the main-stay of
* gas phase computations involving large numbers of species in
* a phase. It combines the calculation of each species, which
* individually have NasaPoly2 representations, to
* minimize the computational time.
*
* 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.
* In particular the NasaThermo %SpeciesThermo-derived model has been
* optimized for execution speed. It's the main-stay of gas phase computations
* involving large numbers of species in a phase. It combines the calculation
* of each species, which individually have NasaPoly2 representations, to
* minimize the computational time.
*
* 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
* 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
{
public:
//! Constructor
@ -193,8 +170,6 @@ public:
//! Assignment operator for the %SpeciesThermo object
/*!
* This is NOT a virtual function.
*
* @param right Reference to %SpeciesThermo object to be copied into the
* current one.
*/
@ -202,20 +177,18 @@ public:
return *this;
}
//! Duplication routine for objects which inherit from
//! %SpeciesThermo
//! Duplication routine for objects derived from SpeciesThermo
/*!
* This virtual routine can be used to duplicate %SpeciesThermo objects
* inherited from %SpeciesThermo even if the application only has
* a pointer to %SpeciesThermo to work with.
* ->commented out because we first need to add copy constructors
* and assignment operators to all of the derived classes.
* 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.
/*!
* @see speciesThermoTypes.h
*
* @param name Name of the species
* @param index The 'update' method will update the property
@ -232,7 +205,6 @@ public:
* is valid.
* @param refPressure standard-state pressure for this
* parameterization.
* @see speciesThermoTypes.h
*/
virtual void install(const std::string& name, size_t index, int type,
const doublereal* c,
@ -247,40 +219,30 @@ public:
*/
virtual void install_STIT(SpeciesThermoInterpType* stit_ptr) = 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.
* 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).
* @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.
* 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).
* @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,
@ -291,11 +253,10 @@ public:
//! 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.
* 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
*/
@ -303,11 +264,10 @@ public:
//! 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.
* 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
*/
@ -315,30 +275,25 @@ public:
//! 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.
* 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.
//! 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, index.
//! 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
@ -382,4 +337,3 @@ public:
}
#endif

109
include/cantera/thermo/SpeciesThermoMgr.h
View file

@ -19,8 +19,6 @@
namespace Cantera
{
/////////////////////// Exceptions //////////////////////////////
//! Unknown species thermo manager string error
/*!
* @ingroup mgrsrefcalc
@ -28,7 +26,6 @@ namespace Cantera
class UnknownSpeciesThermo : public CanteraError
{
public:
//! constructor
/*!
* @param proc name of the procecdure
@ -50,7 +47,6 @@ public:
virtual ~UnknownSpeciesThermo() throw() {}
};
/**
* This species thermo manager requires that all species have one
* of two parameterizations.
@ -62,7 +58,6 @@ public:
template<class T1, class T2>
class SpeciesThermoDuo : public SpeciesThermo
{
public:
//! Constructor
SpeciesThermoDuo() {};
@ -84,138 +79,34 @@ public:
*/
SpeciesThermoDuo& operator=(const SpeciesThermoDuo& right);
//! Duplication routine for objects which inherit from
//! %SpeciesThermo
/*!
* This virtual routine can be used to duplicate %SpeciesThermo objects
* inherited from %SpeciesThermo even if the application only has
* a pointer to %SpeciesThermo to work with.
* ->commented out because we first need to add copy constructors
* and assignment operators to all of the derived classes.
*/
virtual SpeciesThermo* duplMyselfAsSpeciesThermo() const;
/**
* install a new species thermodynamic property
* parameterization for one species.
*
* @param name Name of the species
* @param sp The 'update' method will update the property
* values for this species
* at position i index in the property arrays.
* @param type int flag specifying the type of parameterization to be
* installed.
* @param c vector of coefficients for the parameterization.
* This vector is simply passed through to the
* parameterization constructor.
* @param minTemp minimum temperature for which this parameterization
* is valid.
* @param maxTemp maximum temperature for which this parameterization
* is valid.
* @param refPressure standard-state pressure for this
* parameterization.
* @see speciesThermoTypes.h
*/
virtual void install(const std::string& name, size_t sp, int type,
const doublereal* c,
doublereal minTemp, doublereal maxTemp,
doublereal refPressure);
//! Install a new species thermodynamic property
//! parameterization for one species.
/*!
* @param stit_ptr Pointer to the SpeciesThermoInterpType object
* This will set up the thermo for one species
*/
virtual void install_STIT(SpeciesThermoInterpType* stit_ptr) {
throw CanteraError("install_STIT", "not implemented");
}
//! 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 {
return std::max(m_thermo1.minTemp(),m_thermo2.minTemp());
}
//! 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 index for parameterization k
*/
virtual doublereal maxTemp(size_t k = npos) const {
return std::min(m_thermo1.maxTemp(), m_thermo2.maxTemp());
}
/**
* 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 index for parameterization k
*/
virtual doublereal refPressure(size_t k = npos) const {
return m_p0;
}
//! This utility function reports the type of parameterization
//! used for the species with index number index.
/*!
*
* @param k Species index
*/
virtual int reportType(size_t k) const;
/*!
* This utility function reports back the type of
* parameterization and all of the parameters for the
* species, 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,

64
src/thermo/GeneralSpeciesThermo.cpp
View file

@ -20,11 +20,6 @@ using namespace std;
namespace Cantera
{
/*
* Constructors
*/
GeneralSpeciesThermo::GeneralSpeciesThermo() :
SpeciesThermo(),
m_tlow_max(0.0),
@ -95,14 +90,6 @@ GeneralSpeciesThermo::duplMyselfAsSpeciesThermo() const
return new GeneralSpeciesThermo(*this);
}
/*
* Install parameterization for a species.
* @param index Species index
* @param type parameterization type
* @param c coefficients. The meaning of these depends on
* the parameterization.
*/
void GeneralSpeciesThermo::install(const std::string& name,
size_t index,
int type,
@ -181,12 +168,6 @@ void GeneralSpeciesThermo::install(const std::string& name,
m_thigh_min = min(maxTemp_, m_thigh_min);
}
// Install a new species thermodynamic property
// parameterization for one species.
/*
* @param stit_ptr Pointer to the SpeciesThermoInterpType object
* This will set up the thermo for one species
*/
void GeneralSpeciesThermo::install_STIT(SpeciesThermoInterpType* stit_ptr)
{
/*
@ -216,8 +197,6 @@ void GeneralSpeciesThermo::install_STIT(SpeciesThermoInterpType* stit_ptr)
m_thigh_min = min(stit_ptr->maxTemp(), m_thigh_min);
}
void GeneralSpeciesThermo::installPDSShandler(size_t k, PDSS* PDSS_ptr,
VPSSMgr* vpssmgr_ptr)
{
@ -225,9 +204,6 @@ void GeneralSpeciesThermo::installPDSShandler(size_t k, PDSS* PDSS_ptr,
install_STIT(stit_ptr);
}
/**
* Update the properties for one species.
*/
void GeneralSpeciesThermo::
update_one(size_t k, doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const
@ -238,10 +214,6 @@ update_one(size_t k, doublereal t, doublereal* cp_R,
}
}
/**
* Update the properties for all species.
*/
void GeneralSpeciesThermo::
update(doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const
@ -261,10 +233,6 @@ update(doublereal t, doublereal* cp_R,
}
}
/**
* This utility function reports the type of parameterization
* used for the species, index.
*/
int GeneralSpeciesThermo::reportType(size_t index) const
{
SpeciesThermoInterpType* sp = m_sp[index];
@ -274,12 +242,6 @@ int GeneralSpeciesThermo::reportType(size_t index) const
return -1;
}
/**
* This utility function reports back the type of
* parameterization and all of the parameters for the
* species, index.
* For the NASA object, there are 15 coefficients.
*/
void GeneralSpeciesThermo::
reportParams(size_t index, int& type, doublereal* const c,
doublereal& minTemp_, doublereal& maxTemp_, doublereal& refPressure_) const
@ -298,29 +260,6 @@ reportParams(size_t index, int& type, doublereal* const c,
}
}
// //! Modify parameters for the standard state
// /*!
// * @param index Species index
// * @param c Vector of coefficients used to set the
// * parameters for the standard state.
// */
// void GeneralSpeciesThermo::
// modifyParams(size_t index, doublereal* c)
// {
// SpeciesThermoInterpType* sp = m_sp[index];
// if (sp) {
// sp->modifyParameters(c);
// }
// }
/**
* Return the lowest temperature at which the thermodynamic
* parameterization is valid. If no argument is supplied, the
* value is the one for which all species parameterizations
* are valid. Otherwise, if an integer argument is given, the
* value applies only to the species with that index.
*/
doublereal GeneralSpeciesThermo::minTemp(size_t k) const
{
if (k == npos) {
@ -360,7 +299,6 @@ doublereal GeneralSpeciesThermo::refPressure(size_t k) const
return m_p0;
}
SpeciesThermoInterpType* GeneralSpeciesThermo::provideSTIT(size_t k)
{
return m_sp[k];
@ -386,8 +324,6 @@ void GeneralSpeciesThermo::modifyOneHf298(const int k, const doublereal Hf298New
}
}
#endif
}

104
src/thermo/NasaThermo.h
View file

@ -18,7 +18,6 @@
namespace Cantera
{
/**
* A species thermodynamic property manager for the NASA
* polynomial parameterization with two temperature ranges.
@ -48,9 +47,7 @@ namespace Cantera
*/
class NasaThermo : public SpeciesThermo
{
public:
//! Initialized to the type of parameterization
/*!
* Note, this value is used in some template functions
@ -110,19 +107,9 @@ public:
return *this;
}
//! destructor
virtual ~NasaThermo() {}
//! Duplication routine for objects which inherit from
//! %SpeciesThermo
/*!
* This virtual routine can be used to duplicate %SpeciesThermo objects
* inherited from %SpeciesThermo even if the application only has
* a pointer to %SpeciesThermo to work with.
* ->commented out because we first need to add copy constructors
* and assignment operators to all of the derived classes.
*/
virtual SpeciesThermo* duplMyselfAsSpeciesThermo() const {
NasaThermo* nt = new NasaThermo(*this);
return (SpeciesThermo*) nt;
@ -131,12 +118,11 @@ public:
//! install a new species thermodynamic property
//! parameterization for one species.
/*!
*
* @param name Name of the species
* @param index The 'update' method will update the property
* values for this species
* at position i index in the property arrays.
* @param type int flag specifying the type of parameterization to be
* @param name Name of the species
* @param index The 'update' method will update the property values for
* this species at position i index in the property
* arrays.
* @param type int flag specifying the type of parameterization to be
* installed.
* @param c vector of coefficients for the parameterization.
* - c[0] midpoint temperature
@ -146,8 +132,7 @@ public:
* is valid.
* @param maxTemp maximum temperature for which this parameterization
* is valid.
* @param refPressure standard-state pressure for this
* parameterization.
* @param refPressure standard-state pressure for this parameterization.
* @see speciesThermoTypes.h
*/
virtual void install(const std::string& name, size_t index, int type,
@ -218,32 +203,20 @@ public:
m_p0 = refPressure;
}
//! Install a new species thermodynamic property
//! parameterization for one species.
/*!
* @param stit_ptr Pointer to the SpeciesThermoInterpType object
* This will set up the thermo for one species
*/
virtual void install_STIT(SpeciesThermoInterpType* stit_ptr) {
throw CanteraError("install_STIT", "not implemented");
}
//! 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).
*
* @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 {
m_t[0] = t;
m_t[1] = t*t;
m_t[2] = m_t[1]*t;
@ -266,21 +239,6 @@ public:
}
}
//! 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 {
int i;
@ -309,16 +267,6 @@ public:
}
}
//! 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 {
if (k == npos) {
return m_tlow_max;
@ -327,16 +275,6 @@ public:
}
}
//! 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 {
if (k == npos) {
return m_thigh_min;
@ -345,29 +283,10 @@ public:
}
}
//! 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 {
return m_p0;
}
//! 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 {
return NASA;
}
@ -550,7 +469,6 @@ protected:
mutable std::map<size_t, std::string> m_name;
private:
//! see SpeciesThermoFactory.cpp for the definition
/*!
* @param name string name of species
@ -582,12 +500,8 @@ private:
+ OneThird*c[3]*t*t*t + 0.25*c[4]*t*t*t*t
+ c[6];
}
};
}
#endif

118
src/thermo/ShomateThermo.h
View file

@ -7,7 +7,6 @@
*/
// Copyright 2001 California Institute of Technology
#ifndef CT_SHOMATETHERMO_H
#define CT_SHOMATETHERMO_H
@ -17,7 +16,6 @@
namespace Cantera
{
//! A species thermodynamic property manager for the Shomate polynomial parameterization.
/*!
* This is the parameterization used
@ -47,8 +45,7 @@ namespace Cantera
* - \f$ \tilde{s}^0(T) \f$= standard Entropy (J/gmol*K)
* - \f$ t \f$= temperature (K) / 1000.
*
* Note, the polynomial data (i.e., A, ... , G) is entered in dimensional
* form.
* Note, the polynomial data (i.e., A, ... , G) is entered in dimensional form.
*
* This is in contrast to the NASA database polynomials which are entered in
* nondimensional form (i.e., NASA parameterizes C_p/R, while Shomate
@ -61,9 +58,7 @@ namespace Cantera
*/
class ShomateThermo : public SpeciesThermo
{
public:
//! Initialized to the type of parameterization
/*!
* Note, this value is used in some template functions
@ -122,16 +117,6 @@ public:
return *this;
}
//! Duplication routine for objects which inherit from
//! %SpeciesThermo
/*!
* This virtual routine can be used to duplicate %SpeciesThermo objects
* inherited from %SpeciesThermo even if the application only has
* a pointer to %SpeciesThermo to work with.
* ->commented out because we first need to add copy constructors
* and assignment operators to all of the derived classes.
*/
virtual SpeciesThermo* duplMyselfAsSpeciesThermo() const {
ShomateThermo* st = new ShomateThermo(*this);
return (SpeciesThermo*) st;
@ -139,7 +124,6 @@ public:
//! Install a new species thermodynamic property
//! parameterization for one species using Shomate polynomials
//!
/*!
* Two temperature regions are assumed.
*
@ -218,12 +202,6 @@ public:
}
//! Install a new species thermodynamic property
//! parameterization for one species.
/*!
* @param stit_ptr Pointer to the SpeciesThermoInterpType object
* This will set up the thermo for one species
*/
virtual void install_STIT(SpeciesThermoInterpType* stit_ptr) {
throw CanteraError("install_STIT", "not implemented");
}
@ -232,16 +210,12 @@ public:
/*!
* @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).
* @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 {
doublereal tt = 1.e-3*t;
m_t[0] = tt;
m_t[1] = tt*tt;
@ -266,21 +240,6 @@ public:
}
}
//! 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 {
int i;
@ -309,16 +268,6 @@ public:
}
}
//! 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 {
if (k == npos) {
return m_tlow_max;
@ -327,16 +276,6 @@ public:
}
}
//! 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 {
if (k == npos) {
return m_thigh_min;
@ -345,47 +284,14 @@ public:
}
}
//! 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 {
return m_p0;
}
//! 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 {
return SHOMATE;
}
/*!
* This utility function reports back the type of
* parameterization and all of the parameters for the
* species, 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,
@ -473,25 +379,21 @@ public:
}
#endif
protected:
//! Vector of vector of NasaPoly1's for the high temp region.
/*!
* This is the high temp region representation.
* The first Length is equal to the number of groups.
* The second vector is equal to the number of species
* in that particular group.
* This is the high temp region representation. The first Length is equal
* to the number of groups. The second vector is equal to the number of
* species in that particular group.
*/
std::vector<std::vector<ShomatePoly> > m_high;
//! Vector of vector of NasaPoly1's for the low temp region.
/*!
* This is the low temp region representation.
* The first Length is equal to the number of groups.
* The second vector is equal to the number of species
* in that particular group.
* This is the low temp region representation. The first Length is equal
* to the number of groups. The second vector is equal to the number of
* species in that particular group.
*/
std::vector<std::vector<ShomatePoly> > m_low;