research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

[Thermo] Refactor construction of PDSS objects

Browse source 
Introduce a default constructor for PDSS objects, and avoid
passing in unnecesary arguments to initialization functions.
This commit is contained in:
Ray Speth 2017-02-18 23:32:55 -05:00
parent ff46dc93b5
commit 04cac2b277
17 changed files with 149 additions and 650 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

85
include/cantera/thermo/PDSS.h
View file

@ -128,6 +128,7 @@ namespace Cantera
class XML_Node;
class MultiSpeciesThermo;
class SpeciesThermoInterpType;
class VPStandardStateTP;
//! Virtual base class for a species with a pressure dependent standard state
@ -168,19 +169,9 @@ public:
//! @name Constructors
//! @{
//! Empty Constructor
//! Default Constructor
PDSS();
//! Constructor that initializes the object by examining the XML entries
//! from the ThermoPhase object
/*!
* This function calls the constructPDSS member function.
*
* @param tp Pointer to the ThermoPhase object pertaining to the phase
* @param spindex Species index of the species in the phase
*/
PDSS(VPStandardStateTP* tp, size_t spindex);
// PDSS objects are not copyable or assignable
PDSS(const PDSS& b) = delete;
PDSS& operator=(const PDSS& b) = delete;
@ -433,35 +424,45 @@ public:
//! @name Initialization of the Object
//! @{
//! Initialization routine for all of the shallow pointers
/*!
* This is a cascading call, where each level should call the the parent
* level.
*
* The initThermo() routines get called before the initThermoXML() routines
* from the constructPDSSXML() routine.
*
* Calls initPtrs();
*/
virtual void initThermo();
//! Set the SpeciesThermoInterpType object used to calculate reference
//! state properties
void setReferenceThermo(shared_ptr<SpeciesThermoInterpType> stit) {
m_spthermo = stit;
}
//! Initialization routine for the PDSS object based on the phaseNode
//! Returns 'true' if this object should be used in an STITbyPDSS object
//! in the phase's reference thermo manager, or 'false' if a separate
//! SpeciesThermoInterpType should be constructed
virtual bool useSTITbyPDSS() const {
return false;
}
//! Set the parent VPStandardStateTP object of this PDSS object
/*!
* This information is only used by certain PDSS subclasses
* @param phase Pointer to the parent phase
* @param k Index of this species in the phase
*/
virtual void setParent(VPStandardStateTP* phase, size_t k) {}
//! Initialization routine
/*!
* This is a cascading call, where each level should call the the parent
* level.
*
* @param phaseNode Reference to the phase Information for the phase
* that owns this species.
* @param id Optional parameter identifying the name of the phase.
* If none is given, the first XML phase element will be
* used.
*/
virtual void initThermoXML(const XML_Node& phaseNode, const std::string& id);
virtual void initThermo() {}
//! Initialization routine for the PDSS object based on the speciesNode
/*!
* This is a cascading call, where each level should call the the parent
* level. This function is called before initThermo()
*/
virtual void setParametersFromXML(const XML_Node& speciesNode) {}
//! This utility function reports back the type of parameterization and
//! all of the parameters for the species, index.
/*!
* @param kindex Species index
* @param kindex Species index (unused)
* @param type Integer type of the standard type (unused)
* @param c Vector of coefficients used to set the
* parameters for the standard state.
@ -491,28 +492,12 @@ protected:
//! Maximum temperature
doublereal m_maxTemp;
//! ThermoPhase which this species belongs to.
/*!
* Note, in some applications (i.e., mostly testing applications, this may
* be a null value. Applications should test whether this is null before
* usage.
*/
VPStandardStateTP* m_tp;
//! Molecular Weight of the species
doublereal m_mw;
//! Species index in the ThermoPhase corresponding to this species.
size_t m_spindex;
//! 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 MultiSpeciesThermo object
* doesn't know or doesn't control the calculation, this will be set to
* zero.
*/
MultiSpeciesThermo* m_spthermo;
//! Pointer to the species thermodynamic property manager. Not used in all
//! PDSS models.
shared_ptr<SpeciesThermoInterpType> m_spthermo;
};
//! Base class for PDSS classes which compute molar properties directly

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

@ -22,32 +22,9 @@ namespace Cantera
class PDSS_ConstVol : public PDSS_Nondimensional
{
public:
//! @name Constructors
//! @{
//! Default Constructor
PDSS_ConstVol();
//! Constructor
/*!
* @param tp Pointer to the ThermoPhase object pertaining to the phase
* @param spindex Species index of the species in the phase
*/
PDSS_ConstVol(VPStandardStateTP* tp, size_t spindex);
//! Constructor that initializes the object by examining the input file
//! of the ThermoPhase object
/*!
* This function calls the constructPDSSXML member function.
*
* @param vptp_ptr Pointer to the ThermoPhase object pertaining to the phase
* @param spindex Species index of the species in the phase
* @param speciesNode Reference to the species XML tree.
* @param phaseRef Reference to the XML tree containing the phase information.
* @param spInstalled Boolean indicating whether the species is installed
* yet or not.
*/
PDSS_ConstVol(VPStandardStateTP* vptp_ptr, size_t spindex, const XML_Node& speciesNode,
const XML_Node& phaseRef, bool spInstalled);
//! @}
//! @name Molar Thermodynamic Properties of the Species Standard State in
//! the Solution
//! @{
@ -76,29 +53,7 @@ public:
//! @{
virtual void initThermo();
//! Initialization of a PDSS object using an XML tree
/*!
* This routine is a driver for the initialization of the object.
*
* basic logic:
* - initThermo() (cascade)
* - getStuff from species Part of XML file
* - initThermoXML(phaseNode) (cascade)
*
* @param vptp_ptr Pointer to the Variable pressure ThermoPhase object
* @param spindex Species index within the phase
* @param speciesNode XML Node containing the species information
* @param phaseNode Reference to the phase Information for the phase
* that owns this species.
* @param spInstalled Boolean indicating whether the species is
* already installed.
*/
void constructPDSSXML(VPStandardStateTP* vptp_ptr, size_t spindex,
const XML_Node& speciesNode,
const XML_Node& phaseNode, bool spInstalled);
virtual void initThermoXML(const XML_Node& phaseNode, const std::string& id);
virtual void setParametersFromXML(const XML_Node& speciesNode);
//@}

62
include/cantera/thermo/PDSS_HKFT.h
View file

@ -27,37 +27,9 @@ class WaterProps;
class PDSS_HKFT : public PDSS_Molar
{
public:
//! @name Constructors
//! @{
//! Default Constructor
PDSS_HKFT();
//! Constructor that initializes the object by examining the XML entries
//! from the ThermoPhase object
/*!
* This function calls the constructPDSS member function.
*
* @param tp Pointer to the ThermoPhase object pertaining to the phase
* @param spindex Species index of the species in the phase
*/
PDSS_HKFT(VPStandardStateTP* tp, size_t spindex);
//! Constructor that initializes the object by examining the input file
//! of the ThermoPhase object
/*!
* This function calls the constructPDSSXML member function.
*
* @param vptp_ptr Pointer to the ThermoPhase object pertaining to the phase
* @param spindex Species index of the species in the phase
* @param speciesNode Reference to the species XML tree.
* @param phaseRef Reference to the XML tree containing the phase information.
* @param spInstalled Boolean indicating whether the species is installed yet
* or not.
*/
PDSS_HKFT(VPStandardStateTP* vptp_ptr, size_t spindex, const XML_Node& speciesNode,
const XML_Node& phaseRef, bool spInstalled);
virtual ~PDSS_HKFT();
//! @}
//! @name Molar Thermodynamic Properties of the Solution
//! @{
@ -107,28 +79,15 @@ public:
//! @name Initialization of the Object
//! @{
void setParent(VPStandardStateTP* phase, size_t k) {
m_tp = phase;
m_spindex = k;
}
virtual bool useSTITbyPDSS() const { return true; }
virtual void initThermo();
//! Initialization of a PDSS object using an XML tree
/*!
* This routine is a driver for the initialization of the object.
*
* basic logic:
* - initThermo() (cascade)
* - getStuff from species Part of XML file
* - initThermoXML(phaseNode) (cascade)
*
* @param vptp_ptr Pointer to the Variable pressure ThermoPhase object
* @param spindex Species index within the phase
* @param speciesNode XML Node containing the species information
* @param phaseNode Reference to the phase Information for the phase
* that owns this species.
* @param spInstalled Boolean indicating whether the species is
* already installed.
*/
void constructPDSSXML(VPStandardStateTP* vptp_ptr, size_t spindex,
const XML_Node& speciesNode,
const XML_Node& phaseNode, bool spInstalled);
void setParametersFromXML(const XML_Node& speciesNode);
//! This utility function reports back the type of parameterization and
//! all of the parameters for the species, index.
@ -162,6 +121,9 @@ public:
//@}
private:
VPStandardStateTP* m_tp; //!< Parent VPStandardStateTP (ThermoPhase) object
size_t m_spindex; //!< Index of this species within the parent phase
//! Main routine that actually calculates the Gibbs free energy difference
//! between the reference state at Tr, Pr and T,P
/*!

47
include/cantera/thermo/PDSS_IdealGas.h
View file

@ -24,32 +24,9 @@ namespace Cantera
class PDSS_IdealGas : public PDSS_Nondimensional
{
public:
//! @name Constructors
//! @{
//! Default Constructor
PDSS_IdealGas();
//! Constructor
/*!
* @param tp Pointer to the ThermoPhase object pertaining to the phase
* @param spindex Species index of the species in the phase
*/
PDSS_IdealGas(VPStandardStateTP* tp, int spindex);
//! Constructor that initializes the object by examining the input file
//! of the ThermoPhase object
/*!
* This function calls the constructPDSSXML member function.
*
* @param vptp_ptr Pointer to the ThermoPhase object pertaining to the phase
* @param spindex Species index of the species in the phase
* @param speciesNode Reference to the species XML tree.
* @param phaseRef Reference to the XML tree containing the phase information.
* @param spInstalled Boolean indicating whether the species is installed yet
* or not.
*/
PDSS_IdealGas(VPStandardStateTP* vptp_ptr, size_t spindex, const XML_Node& speciesNode,
const XML_Node& phaseRef, bool spInstalled);
//! @}
//! @name Molar Thermodynamic Properties of the Species Standard State in the Solution
//! @{
@ -72,26 +49,6 @@ public:
//! @name Initialization of the Object
//! @{
//!Initialization of a PDSS object using an XML tree
/*!
* This routine is a driver for the initialization of the object.
*
* basic logic:
* - initThermo() (cascade)
* - get stuff from species part of XML file
* - initThermoXML(phaseNode) (cascade)
*
* @param vptp_ptr Pointer to the Variable pressure ThermoPhase object
* @param spindex Species index within the phase
* @param phaseNode Reference to the phase Information for the phase
* that owns this species.
* @param id Optional parameter identifying the name of the
* phase. If none is given, the first XML
* phase element will be used.
*/
void constructPDSSXML(VPStandardStateTP* vptp_ptr, size_t spindex,
const XML_Node& phaseNode, const std::string& id);
virtual void initThermo();
//@}
};

55
include/cantera/thermo/PDSS_IonsFromNeutral.h
View file

@ -35,32 +35,9 @@ class ThermoPhase;
class PDSS_IonsFromNeutral : public PDSS_Nondimensional
{
public:
//! @name Constructors
//! @{
//! Default constructor
PDSS_IonsFromNeutral();
//! Constructor
/*!
* @param tp Pointer to the ThermoPhase object pertaining to the phase
* @param spindex Species index of the species in the phase
*/
PDSS_IonsFromNeutral(VPStandardStateTP* tp, size_t spindex);
//! Constructor that initializes the object by examining the input file
//! of the ThermoPhase object
/*!
* This function calls the constructPDSSXML member function.
*
* @param vptp_ptr Pointer to the ThermoPhase object pertaining to the phase
* @param spindex Species index of the species in the phase
* @param speciesNode Reference to the species XML tree.
* @param phaseRef Reference to the XML tree containing the phase information.
* @param spInstalled Boolean indicating whether the species is installed
* yet or not.
*/
PDSS_IonsFromNeutral(VPStandardStateTP* vptp_ptr, size_t spindex, const XML_Node& speciesNode,
const XML_Node& phaseRef, bool spInstalled);
//! @}
//! @name Molar Thermodynamic Properties of the Species Standard State in the Solution
//! @{
@ -109,29 +86,11 @@ public:
//! @name Initialization of the Object
//! @{
//! Initialization of a PDSS object using an XML tree
/*!
* This routine is a driver for the initialization of the object.
*
* basic logic:
* - initThermo() (cascade)
* - getStuff from species Part of XML file
* - initThermoXML(phaseNode) (cascade)
*
* @param vptp_ptr Pointer to the Variable pressure ThermoPhase object
* @param spindex Species index within the phase
* @param speciesNode Reference to the phase Information for the species
* that this standard state refers to
* @param phaseNode Reference to the phase Information for the phase
* that owns this species.
* @param id Optional parameter identifying the name of the
* phase. If none is given, the first XML
* phase element will be used.
*/
void constructPDSSXML(VPStandardStateTP* vptp_ptr, size_t spindex,
const XML_Node& speciesNode,
const XML_Node& phaseNode, const std::string& id);
void setParent(VPStandardStateTP* phase, size_t k);
virtual bool useSTITbyPDSS() const { return true; }
void setParametersFromXML(const XML_Node& speciesNode);
virtual void initThermo();
//@}
@ -142,6 +101,8 @@ protected:
*/
const ThermoPhase* neutralMoleculePhase_;
std::map<std::string, double> neutralSpeciesMultipliers_;
public:
//! Number of neutral molecule species that make up the stoichiometric
//! vector for this species, in terms of calculating thermodynamic functions

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

@ -163,32 +163,9 @@ namespace Cantera
class PDSS_SSVol : public PDSS_Nondimensional
{
public:
//! @name Constructors
//! @{
//! Default Constructor
PDSS_SSVol();
//! Constructor
/*!
* @param tp Pointer to the ThermoPhase object pertaining to the phase
* @param spindex Species index of the species in the phase
*/
PDSS_SSVol(VPStandardStateTP* tp, size_t spindex);
//! Constructor that initializes the object by examining the input file
//! of the ThermoPhase object
/*!
* This function calls the constructPDSSXML member function.
*
* @param vptp_ptr Pointer to the ThermoPhase object pertaining to the phase
* @param spindex Species index of the species in the phase
* @param speciesNode Reference to the species XML tree.
* @param phaseRef Reference to the XML tree containing the phase information.
* @param spInstalled Boolean indicating whether the species is installed yet
* or not.
*/
PDSS_SSVol(VPStandardStateTP* vptp_ptr, size_t spindex, const XML_Node& speciesNode,
const XML_Node& phaseRef, bool spInstalled);
//! @}
//! @name Molar Thermodynamic Properties of the Species Standard State in the Solution
//! @{
@ -222,29 +199,7 @@ private:
//! @{
virtual void initThermo();
//! Initialization of a PDSS object using an XML tree
/*!
* This routine is a driver for the initialization of the object.
*
* basic logic:
* - initThermo() (cascade)
* - getStuff from species Part of XML file
* - initThermoXML(phaseNode) (cascade)
*
* @param vptp_ptr Pointer to the Variable pressure ThermoPhase object
* @param spindex Species index within the phase
* @param speciesNode XML Node containing the species information
* @param phaseNode Reference to the phase Information for the phase
* that owns this species.
* @param spInstalled Boolean indicating whether the species is
* already installed.
*/
void constructPDSSXML(VPStandardStateTP* vptp_ptr, size_t spindex,
const XML_Node& speciesNode,
const XML_Node& phaseNode, bool spInstalled);
virtual void initThermoXML(const XML_Node& phaseNode, const std::string& id);
virtual void setParametersFromXML(const XML_Node& speciesNode);
//@}
private:

63
include/cantera/thermo/PDSS_Water.h
View file

@ -49,40 +49,9 @@ namespace Cantera
class PDSS_Water : public PDSS_Molar
{
public:
//! @name Constructors
//! @{
//! Bare constructor
/*!
* eliminate?
*/
//! Default constructor
PDSS_Water();
//! Constructor that initializes the object by examining the XML entries
//! from the ThermoPhase object
/*!
* This function calls the constructPDSS member function.
*
* @param tp Pointer to the ThermoPhase object pertaining to the phase
* @param spindex Species index of the species in the phase
*/
PDSS_Water(VPStandardStateTP* tp, int spindex);
//! Constructor that initializes the object by examining the input file
//! of the variable pressure ThermoPhase object
/*!
* This function calls the constructPDSSXML member function.
*
* @param tp Pointer to the ThermoPhase object pertaining to the phase
* @param spindex Species index of the species in the phase
* @param speciesNode Reference to the species XML tree.
* @param phaseRef Reference to the XML tree containing the phase information.
* @param spInstalled Is the species already installed.
*/
PDSS_Water(VPStandardStateTP* tp, int spindex, const XML_Node& speciesNode,
const XML_Node& phaseRef, bool spInstalled);
//! @}
//! @name Molar Thermodynamic Properties of the Species Standard State in the Solution
//! @{
@ -180,33 +149,8 @@ public:
}
//! @}
//! @name Initialization of the Object
//! @{
//! Internal routine that initializes the underlying water model
void constructSet();
//!Initialization of a PDSS object using an XML tree
/*!
* This routine is a driver for the initialization of the
* object.
*
* basic logic:
* - initThermo() (cascade)
* - getStuff from species Part of XML file
* - initThermoXML(phaseNode) (cascade)
*
* @param vptp_ptr Pointer to the Variable pressure ThermoPhase object
* @param spindex Species index within the phase
* @param phaseNode Reference to the phase Information for the phase
* that owns this species.
* @param id Optional parameter identifying the name of the
* phase. If none is given, the first XML
* phase element will be used.
*/
void constructPDSSXML(VPStandardStateTP* vptp_ptr, int spindex,
const XML_Node& phaseNode, const std::string& id);
//@}
virtual bool useSTITbyPDSS() const { return true; }
private:
//! Pointer to the WaterPropsIAPWS object, which does the actual calculations
@ -259,9 +203,6 @@ private:
*/
doublereal SW_Offset;
//! Verbose flag - used?
bool m_verbose;
public:
/**
* Since this phase represents a liquid phase, it's an error to

1
include/cantera/thermo/VPStandardStateTP.h
View file

@ -243,7 +243,6 @@ public:
//@{
virtual void initThermo();
virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
using Phase::addSpecies;
virtual bool addSpecies(shared_ptr<Species> spec);

34
src/thermo/PDSS.cpp
View file

@ -20,40 +20,10 @@ PDSS::PDSS() :
m_p0(-1.0),
m_minTemp(-1.0),
m_maxTemp(10000.0),
m_tp(0),
m_mw(0.0),
m_spindex(npos),
m_spthermo(0)
m_mw(0.0)
{
}
PDSS::PDSS(VPStandardStateTP* tp, size_t spindex) :
m_temp(-1.0),
m_pres(-1.0),
m_p0(-1.0),
m_minTemp(-1.0),
m_maxTemp(10000.0),
m_tp(tp),
m_mw(0.0),
m_spindex(spindex),
m_spthermo(0)
{
if (tp) {
m_spthermo = &tp->speciesThermo();
}
}
void PDSS::initThermoXML(const XML_Node& phaseNode, const std::string& id)
{
AssertThrow(m_tp != 0, "PDSS::initThermoXML()");
}
void PDSS::initThermo()
{
AssertThrow(m_tp != 0, "PDSS::initThermo()");
m_mw = m_tp->molecularWeight(m_spindex);
}
doublereal PDSS::enthalpy_mole() const
{
throw NotImplementedError("PDSS::enthalpy_mole()");
@ -229,7 +199,7 @@ void PDSS::reportParams(size_t& kindex, int& type,
doublereal& maxTemp_,
doublereal& refPressure_) const
{
kindex = m_spindex;
kindex = npos;
type = 0;
minTemp_ = m_minTemp;
maxTemp_ = m_maxTemp;

39
src/thermo/PDSS_ConstVol.cpp
View file

@ -15,30 +15,14 @@ using namespace std;
namespace Cantera
{
PDSS_ConstVol::PDSS_ConstVol(VPStandardStateTP* tp, size_t spindex) :
PDSS(tp, spindex)
PDSS_ConstVol::PDSS_ConstVol()
{
}
PDSS_ConstVol::PDSS_ConstVol(VPStandardStateTP* tp, size_t spindex,
const XML_Node& speciesNode,
const XML_Node& phaseRoot,
bool spInstalled) :
PDSS(tp, spindex)
void PDSS_ConstVol::setParametersFromXML(const XML_Node& speciesNode)
{
constructPDSSXML(tp, spindex, speciesNode, phaseRoot, spInstalled);
}
void PDSS_ConstVol::constructPDSSXML(VPStandardStateTP* tp, size_t spindex,
const XML_Node& speciesNode,
const XML_Node& phaseNode, bool spInstalled)
{
PDSS::initThermo();
m_p0 = m_tp->speciesThermo().refPressure(m_spindex);
if (!spInstalled) {
throw CanteraError("PDSS_ConstVol::constructPDSSXML", "spInstalled false not handled");
}
PDSS::setParametersFromXML(speciesNode);
const XML_Node* ss = speciesNode.findByName("standardState");
if (!ss) {
@ -53,19 +37,12 @@ void PDSS_ConstVol::constructPDSSXML(VPStandardStateTP* tp, size_t spindex,
m_constMolarVolume = getFloat(*ss, "molarVolume", "toSI");
}
void PDSS_ConstVol::initThermoXML(const XML_Node& phaseNode, const std::string& id)
{
PDSS::initThermoXML(phaseNode, id);
m_minTemp = m_spthermo->minTemp(m_spindex);
m_maxTemp = m_spthermo->maxTemp(m_spindex);
m_p0 = m_spthermo->refPressure(m_spindex);
m_mw = m_tp->molecularWeight(m_spindex);
}
void PDSS_ConstVol::initThermo()
{
PDSS::initThermo();
m_p0 = m_tp->speciesThermo().refPressure(m_spindex);
m_minTemp = m_spthermo->minTemp();
m_maxTemp = m_spthermo->maxTemp();
m_p0 = m_spthermo->refPressure();
m_V0 = m_constMolarVolume;
m_Vss = m_constMolarVolume;
}
@ -92,7 +69,7 @@ void PDSS_ConstVol::setPressure(doublereal p)
void PDSS_ConstVol::setTemperature(doublereal temp)
{
m_temp = temp;
m_spthermo->update_single(m_spindex, temp, &m_cp0_R, &m_h0_RT, &m_s0_R);
m_spthermo->updatePropertiesTemp(temp, &m_cp0_R, &m_h0_RT, &m_s0_R);
m_g0_RT = m_h0_RT - m_s0_R;
doublereal del_pRT = (m_pres - m_p0) / (GasConstant * m_temp);

87
src/thermo/PDSS_HKFT.cpp
View file

@ -22,69 +22,33 @@ namespace Cantera
// Set the default to error exit if there is an input file inconsistency
int PDSS_HKFT::s_InputInconsistencyErrorExit = 1;
PDSS_HKFT::PDSS_HKFT(VPStandardStateTP* tp, size_t spindex) :
PDSS(tp, spindex),
m_waterSS(0),
m_densWaterSS(-1.0),
m_born_coeff_j(-1.0),
m_r_e_j(-1.0),
m_deltaG_formation_tr_pr(0.0),
m_deltaH_formation_tr_pr(0.0),
m_Mu0_tr_pr(0.0),
m_Entrop_tr_pr(0.0),
m_a1(0.0),
m_a2(0.0),
m_a3(0.0),
m_a4(0.0),
m_c1(0.0),
m_c2(0.0),
m_omega_pr_tr(0.0),
m_Y_pr_tr(0.0),
m_Z_pr_tr(0.0),
m_presR_bar(0.0),
m_domega_jdT_prtr(0.0),
m_charge_j(0.0)
PDSS_HKFT::PDSS_HKFT()
: m_waterSS(0)
, m_densWaterSS(-1.0)
, m_born_coeff_j(-1.0)
, m_r_e_j(-1.0)
, m_deltaG_formation_tr_pr(0.0)
, m_deltaH_formation_tr_pr(0.0)
, m_Mu0_tr_pr(0.0)
, m_Entrop_tr_pr(0.0)
, m_a1(0.0)
, m_a2(0.0)
, m_a3(0.0)
, m_a4(0.0)
, m_c1(0.0)
, m_c2(0.0)
, m_omega_pr_tr(0.0)
, m_Y_pr_tr(0.0)
, m_Z_pr_tr(0.0)
, m_presR_bar(0.0)
, m_domega_jdT_prtr(0.0)
, m_charge_j(0.0)
{
m_pres = OneAtm;
m_presR_bar = OneAtm * 1.0E-5;
m_presR_bar = 1.0;
}
PDSS_HKFT::PDSS_HKFT(VPStandardStateTP* tp, size_t spindex, const XML_Node& speciesNode,
const XML_Node& phaseRoot, bool spInstalled) :
PDSS(tp, spindex),
m_waterSS(0),
m_densWaterSS(-1.0),
m_born_coeff_j(-1.0),
m_r_e_j(-1.0),
m_deltaG_formation_tr_pr(0.0),
m_deltaH_formation_tr_pr(0.0),
m_Mu0_tr_pr(0.0),
m_Entrop_tr_pr(0.0),
m_a1(0.0),
m_a2(0.0),
m_a3(0.0),
m_a4(0.0),
m_c1(0.0),
m_c2(0.0),
m_omega_pr_tr(0.0),
m_Y_pr_tr(0.0),
m_Z_pr_tr(0.0),
m_presR_bar(0.0),
m_domega_jdT_prtr(0.0),
m_charge_j(0.0)
{
m_pres = OneAtm;
m_presR_bar = OneAtm * 1.0E-5;
m_presR_bar = 1.0;
// We have to read the info from here
constructPDSSXML(tp, spindex, speciesNode, phaseRoot, spInstalled);
}
PDSS_HKFT::~PDSS_HKFT()
{
}
doublereal PDSS_HKFT::enthalpy_mole() const
{
// Ok we may change this evaluation method in the future.
@ -333,18 +297,13 @@ void PDSS_HKFT::initThermo()
}
}
void PDSS_HKFT::constructPDSSXML(VPStandardStateTP* tp, size_t spindex,
const XML_Node& speciesNode,
const XML_Node& phaseNode, bool spInstalled)
void PDSS_HKFT::setParametersFromXML(const XML_Node& speciesNode)
{
PDSS::setParametersFromXML(speciesNode);
int hasDGO = 0;
int hasSO = 0;
int hasDHO = 0;
if (!spInstalled) {
throw CanteraError("PDSS_HKFT::constructPDSSXML", "spInstalled false not handled");
}
const XML_Node* tn = speciesNode.findByName("thermo");
if (!tn) {
throw CanteraError("PDSS_HKFT::constructPDSSXML",

25
src/thermo/PDSS_IdealGas.cpp
View file

@ -15,32 +15,17 @@ using namespace std;
namespace Cantera
{
PDSS_IdealGas::PDSS_IdealGas(VPStandardStateTP* tp, int spindex) :
PDSS(tp, spindex)
{
}
PDSS_IdealGas::PDSS_IdealGas(VPStandardStateTP* tp, size_t spindex, const XML_Node& speciesNode,
const XML_Node& phaseRoot, bool spInstalled) :
PDSS(tp, spindex)
{
if (!spInstalled) {
throw CanteraError("PDSS_IdealGas", "sp installing not done yet");
}
constructPDSSXML(tp, spindex, phaseRoot, "");
}
void PDSS_IdealGas::constructPDSSXML(VPStandardStateTP* tp, size_t spindex,
const XML_Node& phaseNode, const std::string& id)
PDSS_IdealGas::PDSS_IdealGas()
{
}
void PDSS_IdealGas::initThermo()
{
PDSS::initThermo();
m_p0 = m_tp->speciesThermo().refPressure(m_spindex);
m_minTemp = m_spthermo->minTemp(m_spindex);
m_maxTemp = m_spthermo->maxTemp(m_spindex);
m_p0 = m_spthermo->refPressure();
m_minTemp = m_spthermo->minTemp();
m_maxTemp = m_spthermo->maxTemp();
}
doublereal PDSS_IdealGas::intEnergy_mole() const
@ -68,7 +53,7 @@ void PDSS_IdealGas::setPressure(doublereal p)
void PDSS_IdealGas::setTemperature(doublereal temp)
{
m_temp = temp;
m_spthermo->update_single(m_spindex, temp, &m_cp0_R, &m_h0_RT, &m_s0_R);
m_spthermo->updatePropertiesTemp(temp, &m_cp0_R, &m_h0_RT, &m_s0_R);
m_g0_RT = m_h0_RT - m_s0_R;
m_V0 = GasConstant * m_temp / m_p0;
m_hss_RT = m_h0_RT;

53
src/thermo/PDSS_IonsFromNeutral.cpp
View file

@ -16,34 +16,23 @@ using namespace std;
namespace Cantera
{
PDSS_IonsFromNeutral::PDSS_IonsFromNeutral(VPStandardStateTP* tp, size_t spindex) :
PDSS(tp, spindex),
neutralMoleculePhase_(0),
numMult_(0),
add2RTln2_(true),
specialSpecies_(0)
PDSS_IonsFromNeutral::PDSS_IonsFromNeutral()
: neutralMoleculePhase_(0)
, numMult_(0)
, add2RTln2_(true)
, specialSpecies_(0)
{
}
PDSS_IonsFromNeutral::PDSS_IonsFromNeutral(VPStandardStateTP* tp, size_t spindex, const XML_Node& speciesNode,
const XML_Node& phaseRoot, bool spInstalled) :
PDSS(tp, spindex),
neutralMoleculePhase_(0),
numMult_(0),
add2RTln2_(true),
specialSpecies_(0)
void PDSS_IonsFromNeutral::setParent(VPStandardStateTP* phase, size_t k)
{
if (!spInstalled) {
throw CanteraError("PDSS_IonsFromNeutral", "sp installing not done yet");
}
std::string id = "";
constructPDSSXML(tp, spindex, speciesNode, phaseRoot, id);
neutralMoleculePhase_ = dynamic_cast<IonsFromNeutralVPSSTP&>(*phase).neutralMoleculePhase_;
}
void PDSS_IonsFromNeutral::constructPDSSXML(VPStandardStateTP* tp, size_t spindex,
const XML_Node& speciesNode,
const XML_Node& phaseNode, const std::string& id)
void PDSS_IonsFromNeutral::setParametersFromXML(const XML_Node& speciesNode)
{
PDSS::setParametersFromXML(speciesNode);
const XML_Node* tn = speciesNode.findByName("thermo");
if (!tn) {
throw CanteraError("PDSS_IonsFromNeutral::constructPDSSXML",
@ -60,22 +49,9 @@ void PDSS_IonsFromNeutral::constructPDSSXML(VPStandardStateTP* tp, size_t spinde
"no Thermo::neutralSpeciesMultipliers Node for species " + speciesNode.name());
}
IonsFromNeutralVPSSTP* ionPhase = dynamic_cast<IonsFromNeutralVPSSTP*>(tp);
if (!ionPhase) {
throw CanteraError("PDSS_IonsFromNeutral::constructPDSSXML", "Dynamic cast failed");
}
neutralMoleculePhase_ = ionPhase->neutralMoleculePhase_;
neutralSpeciesMultipliers_ = parseCompString(nsm->value());
numMult_ = neutralSpeciesMultipliers_.size();
std::vector<std::string> key;
std::vector<std::string> val;
numMult_ = getPairs(*nsm, key, val);
idNeutralMoleculeVec.resize(numMult_);
factorVec.resize(numMult_);
tmpNM.resize(neutralMoleculePhase_->nSpecies());
for (size_t i = 0; i < numMult_; i++) {
idNeutralMoleculeVec[i] = neutralMoleculePhase_->speciesIndex(key[i]);
factorVec[i] = fpValueCheck(val[i]);
}
specialSpecies_ = 0;
const XML_Node* ss = tn->findByName("specialSpecies");
if (ss) {
@ -97,6 +73,11 @@ void PDSS_IonsFromNeutral::initThermo()
m_p0 = neutralMoleculePhase_->refPressure();
m_minTemp = neutralMoleculePhase_->minTemp();
m_maxTemp = neutralMoleculePhase_->maxTemp();
tmpNM.resize(neutralMoleculePhase_->nSpecies());
for (auto multiplier : neutralSpeciesMultipliers_) {
idNeutralMoleculeVec.push_back( neutralMoleculePhase_->speciesIndex(multiplier.first));
factorVec.push_back(multiplier.second);
}
}
doublereal PDSS_IonsFromNeutral::enthalpy_RT() const

45
src/thermo/PDSS_SSVol.cpp
View file

@ -15,37 +15,19 @@ using namespace std;
namespace Cantera
{
PDSS_SSVol::PDSS_SSVol(VPStandardStateTP* tp, size_t spindex) :
PDSS(tp, spindex),
volumeModel_(SSVolume_Model::constant),
m_constMolarVolume(-1.0)
PDSS_SSVol::PDSS_SSVol()
: volumeModel_(SSVolume_Model::constant)
, m_constMolarVolume(-1.0)
{
TCoeff_[0] = 0.0;
TCoeff_[1] = 0.0;
TCoeff_[2] = 0.0;
}
PDSS_SSVol::PDSS_SSVol(VPStandardStateTP* tp, size_t spindex,
const XML_Node& speciesNode,
const XML_Node& phaseRoot,
bool spInstalled) :
PDSS(tp, spindex),
volumeModel_(SSVolume_Model::constant),
m_constMolarVolume(-1.0)
void PDSS_SSVol::setParametersFromXML(const XML_Node& speciesNode)
{
constructPDSSXML(tp, spindex, speciesNode, phaseRoot, spInstalled);
}
void PDSS_SSVol::constructPDSSXML(VPStandardStateTP* tp, size_t spindex,
const XML_Node& speciesNode,
const XML_Node& phaseNode, bool spInstalled)
{
PDSS::initThermo();
m_p0 = m_tp->speciesThermo().refPressure(m_spindex);
if (!spInstalled) {
throw CanteraError("PDSS_SSVol::constructPDSSXML", "spInstalled false not handled");
}
PDSS::setParametersFromXML(speciesNode);
const XML_Node* ss = speciesNode.findByName("standardState");
if (!ss) {
@ -76,19 +58,12 @@ void PDSS_SSVol::constructPDSSXML(VPStandardStateTP* tp, size_t spindex,
}
}
void PDSS_SSVol::initThermoXML(const XML_Node& phaseNode, const std::string& id)
{
PDSS::initThermoXML(phaseNode, id);
m_minTemp = m_spthermo->minTemp(m_spindex);
m_maxTemp = m_spthermo->maxTemp(m_spindex);
m_p0 = m_spthermo->refPressure(m_spindex);
m_mw = m_tp->molecularWeight(m_spindex);
}
void PDSS_SSVol::initThermo()
{
PDSS::initThermo();
m_p0 = m_tp->speciesThermo().refPressure(m_spindex);
m_minTemp = m_spthermo->minTemp();
m_maxTemp = m_spthermo->maxTemp();
m_p0 = m_spthermo->refPressure();
m_V0 = m_constMolarVolume;
m_Vss = m_constMolarVolume;
}
@ -147,7 +122,7 @@ void PDSS_SSVol::setPressure(doublereal p)
void PDSS_SSVol::setTemperature(doublereal temp)
{
m_temp = temp;
m_spthermo->update_single(m_spindex, temp, &m_cp0_R, &m_h0_RT, &m_s0_R);
m_spthermo->updatePropertiesTemp(temp, &m_cp0_R, &m_h0_RT, &m_s0_R);
calcMolarVolume();
m_g0_RT = m_h0_RT - m_s0_R;
doublereal deltaP = m_pres - m_p0;

54
src/thermo/PDSS_Water.cpp
View file

@ -9,6 +9,7 @@
#include "cantera/thermo/PDSS_Water.h"
#include "cantera/thermo/WaterPropsIAPWS.h"
#include "cantera/base/stringUtils.h"
#include "cantera/thermo/Elements.h"
namespace Cantera
{
@ -18,62 +19,11 @@ PDSS_Water::PDSS_Water() :
m_iState(WATER_LIQUID),
EW_Offset(0.0),
SW_Offset(0.0),
m_verbose(0),
m_allowGasPhase(false)
{
m_spthermo = 0;
constructSet();
m_minTemp = 200.;
m_maxTemp = 10000.;
}
PDSS_Water::PDSS_Water(VPStandardStateTP* tp, int spindex) :
PDSS(tp, spindex),
m_waterProps(&m_sub),
m_dens(1000.0),
m_iState(WATER_LIQUID),
EW_Offset(0.0),
SW_Offset(0.0),
m_verbose(0),
m_allowGasPhase(false)
{
m_spthermo = 0;
constructSet();
m_minTemp = 200.;
m_maxTemp = 10000.;
}
PDSS_Water::PDSS_Water(VPStandardStateTP* tp, int spindex,
const XML_Node& speciesNode,
const XML_Node& phaseRoot, bool spInstalled) :
PDSS(tp, spindex),
m_waterProps(&m_sub),
m_dens(1000.0),
m_iState(WATER_LIQUID),
EW_Offset(0.0),
SW_Offset(0.0),
m_verbose(0),
m_allowGasPhase(false)
{
std::string id= "";
constructPDSSXML(tp, spindex, phaseRoot, id);
initThermo();
m_spthermo = 0;
m_minTemp = 200.;
m_maxTemp = 10000.;
}
void PDSS_Water::constructPDSSXML(VPStandardStateTP* tp, int spindex,
const XML_Node& phaseNode, const std::string& id)
{
constructSet();
}
void PDSS_Water::constructSet()
{
// Calculate the molecular weight. hard coded to Cantera's elements and
// Water.
m_mw = 2 * 1.00794 + 15.9994;
m_mw = 2*getElementWeight("H") + getElementWeight("O");
// Set the baseline
doublereal T = 298.15;

44
src/thermo/VPStandardStateTP.cpp
View file

@ -17,6 +17,7 @@
#include "cantera/thermo/PDSS_SSVol.h"
#include "cantera/thermo/PDSS_HKFT.h"
#include "cantera/thermo/PDSS_IonsFromNeutral.h"
#include "cantera/thermo/IonsFromNeutralVPSSTP.h"
#include "cantera/thermo/SpeciesThermoFactory.h"
#include "cantera/base/utilities.h"
#include "cantera/base/ctml.h"
@ -188,9 +189,11 @@ void VPStandardStateTP::initThermo()
ThermoPhase::initThermo();
for (size_t k = 0; k < m_kk; k++) {
PDSS* kPDSS = m_PDSS_storage[k].get();
if (kPDSS) {
kPDSS->initThermo();
if (kPDSS == 0) {
throw CanteraError("VPStandardStateTP::initThermo",
"No PDSS object for species {}", k);
}
kPDSS->initThermo();
}
}
@ -260,43 +263,40 @@ void VPStandardStateTP::createInstallPDSS(size_t k, const XML_Node& s,
m_PDSS_storage.resize(k+1);
}
PDSS* kPDSS = nullptr;
bool use_STITbyPDSS;
const XML_Node* const ss = s.findByName("standardState");
if (!ss) {
use_STITbyPDSS = false;
kPDSS = new PDSS_IdealGas(this, k, s, *phaseNode, true);
kPDSS = new PDSS_IdealGas();
} else {
std::string model = ss->attrib("model");
if (model == "constant_incompressible") {
kPDSS = new PDSS_ConstVol(this, k, s, *phaseNode, true);
use_STITbyPDSS = false;
kPDSS = new PDSS_ConstVol();
} else if (model == "waterIAPWS" || model == "waterPDSS") {
kPDSS = new PDSS_Water(this, 0);
use_STITbyPDSS = true;
kPDSS = new PDSS_Water();
m_useTmpRefStateStorage = false;
} else if (model == "HKFT") {
kPDSS = new PDSS_HKFT(this, k, s, *phaseNode, true);
use_STITbyPDSS = true;
kPDSS = new PDSS_HKFT();
} else if (model == "IonFromNeutral") {
kPDSS = new PDSS_IonsFromNeutral(this, k, s, *phaseNode, true);
use_STITbyPDSS = true;
kPDSS = new PDSS_IonsFromNeutral();
} else if (model == "constant" || model == "temperature_polynomial" || model == "density_temperature_polynomial") {
kPDSS = new PDSS_SSVol(this, k, s, *phaseNode, true);
use_STITbyPDSS = false;
kPDSS = new PDSS_SSVol();
} else {
throw CanteraError("VPStandardStateTP::createInstallPDSS",
"unknown standard state formulation: " + model);
}
}
kPDSS->setParent(this, k);
kPDSS->setMolecularWeight(molecularWeight(k));
kPDSS->setParametersFromXML(s);
if (use_STITbyPDSS) {
if (kPDSS->useSTITbyPDSS()) {
auto stit = make_shared<STITbyPDSS>(kPDSS);
m_spthermo.install_STIT(k, stit);
} else {
shared_ptr<SpeciesThermoInterpType> stit(
newSpeciesThermoInterpType(s.child("thermo")));
stit->validate(s["name"]);
kPDSS->setReferenceThermo(stit);
m_spthermo.install_STIT(k, stit);
}
@ -319,18 +319,6 @@ void VPStandardStateTP::invalidateCache()
m_Tlast_ss += 0.0001234;
}
void VPStandardStateTP::initThermoXML(XML_Node& phaseNode, const std::string& id)
{
for (size_t k = 0; k < m_kk; k++) {
PDSS* kPDSS = m_PDSS_storage[k].get();
AssertTrace(kPDSS != 0);
if (kPDSS) {
kPDSS->initThermoXML(phaseNode, id);
}
}
ThermoPhase::initThermoXML(phaseNode, id);
}
void VPStandardStateTP::_updateStandardStateThermo() const
{
double Tnow = temperature();

3
test_problems/cathermo/testWaterPDSS/testWaterPDSS.cpp
View file

@ -23,8 +23,7 @@ int main()
#endif
double pres;
try {
Cantera::VPStandardStateTP* nnn = 0;
Cantera::PDSS_Water* w = new Cantera::PDSS_Water(nnn, 0);
Cantera::PDSS_Water* w = new PDSS_Water();
/*
* Print out the triple point conditions