Cleaned up Doxygen documentation for class vcs_VolPhase
This commit is contained in:
Ray Speth
parent
30b01ab8fd
commit
fa9f58cb8a
2 changed files with 113 additions and 486 deletions
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@ -17,9 +17,6 @@
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#include <vector>
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#include <string>
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/*
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* Forward references
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*/
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// Forward reference for ThermoPhase object within the Cantera namespace
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namespace Cantera
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{
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@ -28,29 +25,23 @@ class ThermoPhase;
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namespace VCSnonideal
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{
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/*
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* Models for the species activity coefficients
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*
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*/
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// Models for the species activity coefficients
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#define VCS_AC_CONSTANT 0
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//#define VCS_AC_DEBYE_HUCKEL 23
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//#define VCS_AC_REGULAR_SOLN 25
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//#define VCS_AC_MARGULES 300
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#define VCS_AC_UNK_CANTERA -1
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#define VCS_AC_UNK -2
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/*
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*
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* Models for the standard state volume of each species
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*/
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//! Models for the standard state volume of each species
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#define VCS_SSVOL_IDEALGAS 0
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#define VCS_SSVOL_CONSTANT 1
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/*
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* DEFINITIONS FOR THE vcs_VolPhase structure
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* DEFINITIONS FOR THE vcs_VolPhase structure
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*
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*
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* Equation of State Types
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* - Permissible values for the EqnState variable in CPC_PHASE structure
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* Equation of State Types
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* - Permissible values for the EqnState variable in CPC_PHASE structure
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*/
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#define VCS_EOS_CONSTANT 0
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#define VCS_EOS_IDEAL_GAS 1
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@ -61,12 +52,10 @@ namespace VCSnonideal
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#define VCS_EOS_REGULAR_SOLN 25
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#define VCS_EOS_UNK_CANTERA -1
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struct VCS_SPECIES;
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class vcs_SpeciesProperties;
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class VCS_SOLVE;
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//! Phase information and Phase calculations for vcs.
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/*!
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* Each phase in a vcs calculation has a vcs_VolPhase object associated
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@ -104,7 +93,6 @@ class VCS_SOLVE;
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* see if the phase currently exists or not, and modifies its behavior
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* accordingly.
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*
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*
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* Activity coefficients and volume calculations are lagged. They are only
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* called when they are needed (and when the state has changed so that they
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* need to be recalculated).
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@ -112,30 +100,14 @@ class VCS_SOLVE;
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class vcs_VolPhase
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{
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public:
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/*************************************************************************
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* FUNCTIONS *
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************************************************************************/
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//! Base constructor for the class
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vcs_VolPhase(VCS_SOLVE* owningSolverObject = 0);
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//! Copy constructor
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/*!
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* @param b object to be copied
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*/
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vcs_VolPhase(const vcs_VolPhase& b);
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//! Assignment operator
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/*!
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* @param b object to be copied
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*/
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vcs_VolPhase& operator=(const vcs_VolPhase& b);
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//! Destructor
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~vcs_VolPhase();
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//! The resize() function fills in all of the initial information if it
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//! is not given in the constructor.
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/*!
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@ -152,8 +124,9 @@ public:
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//! Evaluate activity coefficients and return the kspec coefficient
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/*!
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* We carry out a calculation whenever UpTODate_AC is false. Specifically
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* whenever a phase goes zero, we do not carry out calculations on it.
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* We carry out a calculation whenever #m_UpToDate_AC is false.
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* Specifically whenever a phase goes zero, we do not carry out
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* calculations on it.
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*
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* @param kspec species number
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*/
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@ -162,8 +135,6 @@ public:
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//! Set the moles and/or mole fractions within the phase
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/*!
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* Sets the mole fraction and total moles within the phase
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*
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* @param molNum total moles in the phase
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* @param moleFracVec Vector of input mole fractions
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* @param vcsStateStatus Status flag for this update
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@ -177,11 +148,10 @@ public:
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* then updates this object with their values. This is essentially
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* a gather routine.
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*
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* @param molesSpeciesVCS Array of mole numbers. Note, the indices
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* for species in
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* this array may not be contiguous. IndSpecies[] is needed
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* to gather the species into the local contiguous vector
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* format.
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* @param molesSpeciesVCS Array of mole numbers. Note, the indices for
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* species in this array may not be contiguous. IndSpecies[] is
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* needed to gather the species into the local contiguous
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* vector format.
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*/
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void setMolesFromVCS(const int stateCalc,
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const double* molesSpeciesVCS = 0);
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@ -196,8 +166,8 @@ public:
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* TPhMoles[iplace] is equal to the internally computed value.
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* If this isn't the case, an error exit is carried out.
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*
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* @param vcsStateStatus State calc value either VCS_STATECALC_OLD
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* or VCS_STATECALC_NEW. With any other value nothing is done.
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* @param vcsStateStatus State calc value either `VCS_STATECALC_OLD` or
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* `VCS_STATECALC_NEW`. With any other value nothing is done.
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* @param molesSpeciesVCS array of mole numbers. Note, the indices
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* for species in this array may not be contiguous. IndSpecies[] is
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* needed to gather the species into the local contiguous vector
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@ -210,15 +180,13 @@ public:
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//! Update the moles within the phase, if necessary
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/*!
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* This function takes as input the stateCalc value, which
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* determines where within VCS_SOLVE to fetch the mole numbers.
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* It then updates this object with their values. This is essentially
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* a gather routine.
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*
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* @param stateCalc State calc value either VCS_STATECALC_OLD
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* or VCS_STATECALC_NEW. With any other value
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* nothing is done.
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* This function takes as input the stateCalc value, which determines
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* where within VCS_SOLVE to fetch the mole numbers. It then updates this
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* object with their values. This is essentially a gather routine.
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*
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* @param stateCalc State calc value either VCS_STATECALC_OLD
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* or VCS_STATECALC_NEW. With any other value
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* nothing is done.
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*/
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void updateFromVCS_MoleNumbers(const int stateCalc);
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@ -269,7 +237,7 @@ public:
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//! Molar volume calculation for standard state of one species
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/*!
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* Calculate the molar volume for the standard states. The results are held
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* internally within the object. Return the molar volume for one species.
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* internally within the object.
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*
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* @param kspec Species number (within the phase)
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* @return molar volume of the kspec species's standard state (m**3/kmol)
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@ -302,25 +270,16 @@ public:
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*/
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void sendToVCS_GStar(double* const gstar) const;
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//! Sets the temperature and pressure in this object and
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//! underlying objects
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//! Sets the temperature and pressure in this object and underlying
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//! ThermoPhase objects
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/*!
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* Sets the temperature and pressure in this object and
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* underlying objects. The underlying objects refers to the
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* Cantera's ThermoPhase object for this phase.
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*
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* @param temperature_Kelvin (Kelvin)
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* @param pressure_PA Pressure (MKS units - Pascal)
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*/
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void setState_TP(const double temperature_Kelvin, const double pressure_PA);
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//! Sets the temperature in this object and
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//! underlying objects
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//! Sets the temperature in this object and underlying ThermoPhase objects
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/*!
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* Sets the temperature and pressure in this object and
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* underlying objects. The underlying objects refers to the
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* Cantera's ThermoPhase object for this phase.
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*
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* @param temperature_Kelvin (Kelvin)
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*/
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void setState_T(const double temperature_Kelvin);
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@ -328,7 +287,6 @@ public:
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// Downloads the ln ActCoeff jacobian into the VCS version of the
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// ln ActCoeff jacobian.
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/*
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*
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* This is essentially a scatter operation.
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*
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* @param LnAcJac_VCS jacobian parameter
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@ -358,9 +316,7 @@ public:
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//! Return the total moles in the phase
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/*!
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*
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* Units -> depends on VCS_UnitsFormat variable
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* Cantera -> J/kmol
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* Units -> depends on VCS_UnitsFormat variable. Cantera -> J/kmol
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*/
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double totalMoles() const;
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@ -389,24 +345,18 @@ public:
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void setMolesOutOfDate(int stateCalc = -1);
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//! Sets the mole flag within the object to be current
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/*!
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*
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*/
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void setMolesCurrent(int vcsStateStatus);
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private:
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//! Set the mole fractions from a conventional mole fraction vector
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/*!
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*
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* @param xmol Value of the mole fractions for the species
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* in the phase. These are contiguous.
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*/
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void setMoleFractions(const double* const xmol);
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public:
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//! Return a const reference to the mole fractions stored in the
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//! object.
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//! Return a const reference to the mole fractions stored in the object.
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const std::vector<double> & moleFractions() const;
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double moleFraction(size_t klocal) const;
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@ -543,9 +493,8 @@ public:
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//! Transfer all of the element information from the
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//! ThermoPhase object to the vcs_VolPhase object.
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/*!
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* Also decide whether we need a new charge neutrality
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* element in the phase to enforce a charge neutrality
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* constraint.
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* Also decide whether we need a new charge neutrality element in the
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* phase to enforce a charge neutrality constraint.
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*
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* @param tPhase Pointer to the thermophase object
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*/
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@ -553,9 +502,8 @@ public:
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//! Get a constant form of the Species Formula Matrix
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/*!
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* Returns a double ** pointer such that
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*
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* fm[e][f] is the formula matrix entry for element e for species k
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* Returns a `double**` pointer such that `fm[e][f]` is the formula
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* matrix entry for element `e` for species `k`
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*/
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double const* const* getFormulaMatrix() const;
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@ -563,27 +511,25 @@ public:
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/*!
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* @param k species index
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*
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* returns the SpeciesUnknownType[k] = type of species
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* Normal -> VCS_SPECIES_TYPE_MOLUNK
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* ( unknown is the mole number in the phase)
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* metal electron -> VCS_SPECIES_INTERFACIALVOLTAGE
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* ( unknown is the interfacial voltage (volts)
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* @return the SpeciesUnknownType[k] = type of species
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* - Normal -> VCS_SPECIES_TYPE_MOLUNK (unknown is the mole number in
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* the phase)
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* - metal electron -> VCS_SPECIES_INTERFACIALVOLTAGE (unknown is the
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* interfacial voltage (volts))
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*/
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int speciesUnknownType(const size_t k) const;
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int elementActive(const size_t e) const;
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//! Return the number of species in the phase
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size_t nSpecies() const;
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private:
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//! Evaluate the activity coefficients at the current conditions
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/*!
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* We carry out a calculation whenever UpTODate_AC is false. Specifically
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* whenever a phase goes zero, we do not carry out calculations on it.
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* We carry out a calculation whenever #m_UpToDate_AC is false.
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* Specifically whenever a phase goes zero, we do not carry out
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* calculations on it.
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*/
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void _updateActCoeff() const;
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@ -608,17 +554,17 @@ private:
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//! Calculate the partial molar volumes of all species and return the
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//! total volume
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/*!
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* Calculates these quantities internally
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* Calculates these quantities internally and then stores them
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*
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* @return total volume
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* @return total volume [m^3]
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*/
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double _updateVolPM() const;
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//! Evaluation of Activity Coefficient Jacobians
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/*!
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* This is the derivative of the ln of the activity coefficient
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* with respect to mole number of jth species.
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* (temp, pressure, and other mole numbers held constant)
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* This is the derivative of the ln of the activity coefficient with
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* respect to mole number of jth species. (temp, pressure, and other mole
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* numbers held constant)
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*
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* We employ a finite difference derivative approach here. Because we have
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* to change the mole numbers, this is not a const function, even though
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@ -628,16 +574,10 @@ private:
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//! Updates the mole fraction dependencies
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/*!
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* Whenever the mole fractions change, this routine
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* should be called.
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* Whenever the mole fractions change, this routine should be called.
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*/
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void _updateMoleFractionDependencies();
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/*************************************************************************
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* MEMBER DATA *
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************************************************************************/
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private:
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//! Backtrack value of VCS_SOLVE *
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/*!
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@ -649,9 +589,8 @@ private:
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public:
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//! Original ID of the phase in the problem.
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/*!
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* If a non-ideal phase splits into two due to a
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* miscibility gap, these numbers will stay the
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* same after the split.
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* If a non-ideal phase splits into two due to a miscibility gap, these
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* numbers will stay the same after the split.
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*/
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size_t VP_ID_;
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@ -686,14 +625,13 @@ public:
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* quantities will display in these units. Input quantities are expected
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* in these units.
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*
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* Chem_Pot Pres vol moles
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* ----------------------------------------------------------------------
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* -1 VCS_UNITS_KCALMOL = kcal/gmol Pa m**3 kmol
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* 0 VCS_UNITS_UNITLESS = MU / RT -> no units Pa m**3 kmol
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* 1 VCS_UNITS_KJMOL = kJ / gmol Pa m**3 kmol
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* 2 VCS_UNITS_KELVIN = KELVIN -> MU / R Pa m**3 kmol
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* 3 VCS_UNITS_MKS = Joules / Kmol (Cantera) Pa m**3 kmol
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* ----------------------------------------------------------------------
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* | | | Chem_Pot | Pres | vol | moles|
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* |---|--------------------|-------------------------|------|------|------|
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* |-1 | VCS_UNITS_KCALMOL | kcal/gmol | Pa | m**3 | kmol |
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* | 0 | VCS_UNITS_UNITLESS | MU / RT -> no units | Pa | m**3 | kmol |
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* | 1 | VCS_UNITS_KJMOL | kJ / gmol | Pa | m**3 | kmol |
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* | 2 | VCS_UNITS_KELVIN | KELVIN -> MU / R | Pa | m**3 | kmol |
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* | 3 | VCS_UNITS_MKS | Joules / Kmol (Cantera) | Pa | m**3 | kmol |
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*
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* see vcs_defs.h for more information.
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*
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//! Convention for the activity formulation
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/*!
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* 0 = molar based activities (default)
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* 1 = Molality based activities
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* mu = mu_0 + ln a_molality
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* standard state is based on unity molality
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* * 0 = molar based activities (default)
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* * 1 = Molality based activities, mu = mu_0 + ln a_molality. Standard
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* state is based on unity molality
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*/
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int p_activityConvention;
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@ -733,33 +670,31 @@ private:
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//! Type of the element constraint
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/*!
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* m_elType[j] = type of the element
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* 0 VCS_ELEM_TYPE_ABSPOS Normal element that is positive
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* or zero in all species.
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* 1 VCS_ELEM_TPYE_ELECTRONCHARGE element dof that corresponds
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* to the charge DOF.
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* 2 VCS_ELEM_TYPE_OTHERCONSTRAINT Other constraint which may
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* mean that a species has neg 0 or pos value
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* of that constraint (other than charge)
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* m_elType[j] = type of the element:
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* * 0 VCS_ELEM_TYPE_ABSPOS Normal element that is positive or zero in
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* all species.
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* * 1 VCS_ELEM_TYPE_ELECTRONCHARGE element dof that corresponds to the
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* charge DOF.
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* * 2 VCS_ELEM_TYPE_OTHERCONSTRAINT Other constraint which may mean that
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* a species has neg 0 or pos value of that constraint (other than
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* charge)
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*/
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std::vector<int> m_elementType;
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//! Formula Matrix for the phase
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/*!
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* FormulaMatrix[j][kspec]
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* = Formula Matrix for the species
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* Number of elements, j,
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* in the kspec species
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* FormulaMatrix[j][kspec] = Formula Matrix for the species
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* Number of elements, j, in the kspec species
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*/
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DoubleStarStar m_formulaMatrix;
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//! Type of the species unknown
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/*!
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* SpeciesUnknownType[k] = type of species
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* Normal -> VCS_SPECIES_TYPE_MOLUNK
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* ( unknown is the mole number in the phase)
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* metal electron -> VCS_SPECIES_INTERFACIALVOLTAGE
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* ( unknown is the interfacial voltage (volts)
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* - Normal -> VCS_SPECIES_TYPE_MOLUNK.
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* (unknown is the mole number in the phase)
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* - metal electron -> VCS_SPECIES_INTERFACIALVOLTAGE.
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* (unknown is the interfacial voltage (volts))
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*/
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std::vector<int> m_speciesUnknownType;
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@ -785,19 +720,17 @@ private:
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//! Current state of existence:
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/*!
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* VCS_PHASE_EXIST_ZEROEDPHASE = -6: Set to not exist by fiat from a
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* higher level.
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* This is used in phase stability boundary calculations
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* VCS_PHASE_EXIST_NO = 0: Doesn't exist currently
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* VCS_PHASE_EXIST_MINORCONC = 1: Exists, but the concentration is
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* so low that an alternate
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* method is used to calculate the total phase concentrations.
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* VCS_PHASE_EXIST_YES = 2 : Does exist currently
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* VCS_PHASE_EXIST_ALWAYS = 3: Always exists because it contains
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* inerts which can't exist in any other phase. Or,
|
||||
* the phase exists always because it consists of a single
|
||||
* species, which is identified with the voltage, i.e.,
|
||||
* its an electron metal phase.
|
||||
* - VCS_PHASE_EXIST_ZEROEDPHASE = -6: Set to not exist by fiat from a
|
||||
* higher level. This is used in phase stability boundary calculations
|
||||
* - VCS_PHASE_EXIST_NO = 0: Doesn't exist currently
|
||||
* - VCS_PHASE_EXIST_MINORCONC = 1: Exists, but the concentration is so
|
||||
* low that an alternate method is used to calculate the total phase
|
||||
* concentrations.
|
||||
* - VCS_PHASE_EXIST_YES = 2 : Does exist currently
|
||||
* - VCS_PHASE_EXIST_ALWAYS = 3: Always exists because it contains inerts
|
||||
* which can't exist in any other phase. Or, the phase exists always
|
||||
* because it consists of a single species, which is identified with the
|
||||
* voltage, i.e., its an electron metal phase.
|
||||
*/
|
||||
int m_existence;
|
||||
|
||||
|
|
@ -828,20 +761,17 @@ private:
|
|||
//! If this is true, then calculations are actually performed within
|
||||
//! Cantera
|
||||
bool m_useCanteraCalls;
|
||||
|
||||
/**
|
||||
* If we are using Cantera, this is the
|
||||
* pointer to the ThermoPhase object. If not, this is null.
|
||||
* If we are using Cantera, this is the pointer to the ThermoPhase
|
||||
* object. If not, this is null.
|
||||
*/
|
||||
Cantera::ThermoPhase* TP_ptr;
|
||||
|
||||
//! Total mols in the phase
|
||||
/*!
|
||||
* units are kmol
|
||||
*/
|
||||
//! Total mols in the phase. units are kmol
|
||||
double v_totalMoles;
|
||||
|
||||
//! Vector of the current mole fractions for species
|
||||
//! in the phase
|
||||
//! Vector of the current mole fractions for species in the phase
|
||||
std::vector<double> Xmol_;
|
||||
|
||||
//! Vector of current creationMoleNumbers_
|
||||
|
|
@ -857,23 +787,21 @@ private:
|
|||
* in the phase that are not components. For component species, the
|
||||
* choice of the reaction is one which maximizes the chance that the phase
|
||||
* pops into (or remains in) existence.
|
||||
* The index here is the local phase species index.
|
||||
* the value of the variable is the global vcs reaction number. Note,
|
||||
* that the global reaction number will go out of order when the species positions
|
||||
* are swapped. So, this number has to be recalculated.
|
||||
*
|
||||
* Length = number of species in phase
|
||||
* The index here is the local phase species index. the value of the
|
||||
* variable is the global vcs reaction number. Note, that the global
|
||||
* reaction number will go out of order when the species positions are
|
||||
* swapped. So, this number has to be recalculated.
|
||||
*
|
||||
* Length = number of species in phase
|
||||
*/
|
||||
std::vector<size_t> creationGlobalRxnNumbers_;
|
||||
|
||||
//! If the potential is a solution variable in VCS, it acts as a species.
|
||||
//! This is the species index in the phase for the potential
|
||||
//! This is the species index in the phase for the potential
|
||||
size_t m_phiVarIndex;
|
||||
|
||||
//! Total Volume of the phase
|
||||
/*!
|
||||
* units are m**3
|
||||
*/
|
||||
//! Total Volume of the phase. Units are m**3.
|
||||
mutable double m_totalVol;
|
||||
|
||||
//! Vector of calculated SS0 chemical potentials for the
|
||||
|
|
@ -883,8 +811,7 @@ private:
|
|||
* in temperature. Pressure effects have to be added in to
|
||||
* get to the standard state.
|
||||
*
|
||||
* Units -> depends on VCS_UnitsFormat variable
|
||||
* Cantera -> J/kmol
|
||||
* Units -> depends on VCS_UnitsFormat variable. Cantera -> J/kmol
|
||||
*/
|
||||
mutable std::vector<double> SS0ChemicalPotential;
|
||||
|
||||
|
|
@ -894,27 +821,20 @@ private:
|
|||
* Note, This is the chemical potential at unit activity. Thus, we can call
|
||||
* it the standard state chemical potential as well.
|
||||
*
|
||||
* Units -> depends on VCS_UnitsFormat variable
|
||||
* Cantera -> J/kmol
|
||||
* Units -> depends on VCS_UnitsFormat variable. Cantera -> J/kmol.
|
||||
*/
|
||||
mutable std::vector<double> StarChemicalPotential;
|
||||
|
||||
//! Vector of the Star molar Volumes of the species.
|
||||
/*!
|
||||
* units m3 / kmol
|
||||
*/
|
||||
//! Vector of the Star molar Volumes of the species. units m3 / kmol
|
||||
mutable std::vector<double> StarMolarVol;
|
||||
|
||||
//! Vector of the Partial molar Volumes of the species.
|
||||
/*!
|
||||
* units m3 / kmol
|
||||
*/
|
||||
//! Vector of the Partial molar Volumes of the species. units m3 / kmol
|
||||
mutable std::vector<double> PartialMolarVol;
|
||||
|
||||
//! Vector of calculated activity coefficients for the current state
|
||||
/*!
|
||||
* Whether or not this vector is current is determined by
|
||||
* the bool m_UpToDate_AC.
|
||||
* the bool #m_UpToDate_AC.
|
||||
*/
|
||||
mutable std::vector<double> ActCoeff;
|
||||
|
||||
|
|
@ -922,21 +842,20 @@ private:
|
|||
//! current mole number multiplied by the current phase moles
|
||||
/*!
|
||||
* np_dLnActCoeffdMolNumber[j][k];
|
||||
* j = id of the species mole number
|
||||
* k = id of the species activity coefficient
|
||||
* - j = id of the species mole number
|
||||
* - k = id of the species activity coefficient
|
||||
*/
|
||||
mutable DoubleStarStar np_dLnActCoeffdMolNumber;
|
||||
|
||||
//! Status
|
||||
/*!
|
||||
* valid values are
|
||||
* VCS_STATECALC_OLD
|
||||
* VCS_STATECALC_NEW
|
||||
* VCS_STATECALC_TMP
|
||||
* - VCS_STATECALC_OLD
|
||||
* - VCS_STATECALC_NEW
|
||||
* - VCS_STATECALC_TMP
|
||||
*/
|
||||
int m_vcsStateStatus;
|
||||
|
||||
|
||||
//! Value of the potential for the phase (Volts)
|
||||
double m_phi;
|
||||
|
||||
|
|
@ -976,7 +895,6 @@ private:
|
|||
*/
|
||||
mutable bool m_UpToDate_GStar;
|
||||
|
||||
|
||||
//! Boolean indicating whether G0 is up to date.
|
||||
/*!
|
||||
* G0 is sensitive to the temperature and the pressure, only
|
||||
|
|
@ -988,16 +906,13 @@ private:
|
|||
|
||||
//! Current value of the pressure for this object, and underlying objects
|
||||
double Pres_;
|
||||
|
||||
|
||||
|
||||
};
|
||||
|
||||
//! Return a string representing the equation of state
|
||||
/*!
|
||||
* @param EOSType : integer value of the equation of state
|
||||
*
|
||||
* @return returns a string representing the EOS
|
||||
* @return returns a string representing the EOS. The string is no more than 16 characters.
|
||||
*/
|
||||
std::string string16_EOSType(int EOSType);
|
||||
|
||||
|
|
|
|||
|
|
@ -23,12 +23,6 @@
|
|||
namespace VCSnonideal
|
||||
{
|
||||
|
||||
/*
|
||||
*
|
||||
* vcs_VolPhase():
|
||||
*
|
||||
* Constructor for the VolPhase object.
|
||||
*/
|
||||
vcs_VolPhase::vcs_VolPhase(VCS_SOLVE* owningSolverObject) :
|
||||
m_owningSolverObject(0),
|
||||
VP_ID_(npos),
|
||||
|
|
@ -66,14 +60,7 @@ vcs_VolPhase::vcs_VolPhase(VCS_SOLVE* owningSolverObject) :
|
|||
{
|
||||
m_owningSolverObject = owningSolverObject;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
/*
|
||||
*
|
||||
* ~vcs_VolPhase():
|
||||
*
|
||||
* Destructor for the VolPhase object.
|
||||
*/
|
||||
vcs_VolPhase::~vcs_VolPhase()
|
||||
{
|
||||
for (size_t k = 0; k < m_numSpecies; k++) {
|
||||
|
|
@ -82,16 +69,7 @@ vcs_VolPhase::~vcs_VolPhase()
|
|||
sp = 0;
|
||||
}
|
||||
}
|
||||
/************************************************************************************/
|
||||
|
||||
/*
|
||||
*
|
||||
* Copy Constructor():
|
||||
*
|
||||
* Objects that are owned by this object are deep copied here, except
|
||||
* for the ThermoPhase object.
|
||||
* The assignment operator does most of the work.
|
||||
*/
|
||||
vcs_VolPhase::vcs_VolPhase(const vcs_VolPhase& b) :
|
||||
m_owningSolverObject(b.m_owningSolverObject),
|
||||
VP_ID_(b.VP_ID_),
|
||||
|
|
@ -125,19 +103,11 @@ vcs_VolPhase::vcs_VolPhase(const vcs_VolPhase& b) :
|
|||
Temp_(b.Temp_),
|
||||
Pres_(b.Pres_)
|
||||
{
|
||||
/*
|
||||
* Call the Assignment operator to do the heavy
|
||||
* lifting.
|
||||
*/
|
||||
//! Objects that are owned by this object are deep copied here, except for
|
||||
//! the ThermoPhase object. The assignment operator does most of the work.
|
||||
*this = b;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
/*
|
||||
* Assignment operator()
|
||||
*
|
||||
* (note, this is used, so keep it current!)
|
||||
*/
|
||||
vcs_VolPhase& vcs_VolPhase::operator=(const vcs_VolPhase& b)
|
||||
{
|
||||
if (&b != this) {
|
||||
|
|
@ -230,7 +200,6 @@ vcs_VolPhase& vcs_VolPhase::operator=(const vcs_VolPhase& b)
|
|||
}
|
||||
return *this;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
void vcs_VolPhase::resize(const size_t phaseNum, const size_t nspecies,
|
||||
const size_t numElem, const char* const phaseName,
|
||||
|
|
@ -331,7 +300,6 @@ void vcs_VolPhase::resize(const size_t phaseNum, const size_t nspecies,
|
|||
elemResize(numElem);
|
||||
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
void vcs_VolPhase::elemResize(const size_t numElemConstraints)
|
||||
{
|
||||
|
|
@ -347,14 +315,7 @@ void vcs_VolPhase::elemResize(const size_t numElemConstraints)
|
|||
|
||||
m_numElemConstraints = numElemConstraints;
|
||||
}
|
||||
/***************************************************************************/
|
||||
// Evaluate activity coefficients
|
||||
/*
|
||||
* We carry out a calculation whenever UpTODate_AC is false. Specifically
|
||||
* whenever a phase goes zero, we do not carry out calculations on it.
|
||||
*
|
||||
* (private)
|
||||
*/
|
||||
|
||||
void vcs_VolPhase::_updateActCoeff() const
|
||||
{
|
||||
if (m_isIdealSoln) {
|
||||
|
|
@ -366,15 +327,7 @@ void vcs_VolPhase::_updateActCoeff() const
|
|||
}
|
||||
m_UpToDate_AC = true;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
/*
|
||||
*
|
||||
* Evaluate one activity coefficients.
|
||||
*
|
||||
* return one activity coefficient. Have to recalculate them all to get
|
||||
* one.
|
||||
*/
|
||||
double vcs_VolPhase::AC_calc_one(size_t kspec) const
|
||||
{
|
||||
if (! m_UpToDate_AC) {
|
||||
|
|
@ -382,10 +335,7 @@ double vcs_VolPhase::AC_calc_one(size_t kspec) const
|
|||
}
|
||||
return ActCoeff[kspec];
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Gibbs free energy calculation at a temperature for the reference state
|
||||
// of each species
|
||||
void vcs_VolPhase::_updateG0() const
|
||||
{
|
||||
if (m_useCanteraCalls) {
|
||||
|
|
@ -402,7 +352,6 @@ void vcs_VolPhase::_updateG0() const
|
|||
}
|
||||
m_UpToDate_G0 = true;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
double vcs_VolPhase::G0_calc_one(size_t kspec) const
|
||||
{
|
||||
|
|
@ -411,7 +360,6 @@ double vcs_VolPhase::G0_calc_one(size_t kspec) const
|
|||
}
|
||||
return SS0ChemicalPotential[kspec];
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
void vcs_VolPhase::_updateGStar() const
|
||||
{
|
||||
|
|
@ -429,7 +377,6 @@ void vcs_VolPhase::_updateGStar() const
|
|||
}
|
||||
m_UpToDate_GStar = true;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
double vcs_VolPhase::GStar_calc_one(size_t kspec) const
|
||||
{
|
||||
|
|
@ -438,14 +385,7 @@ double vcs_VolPhase::GStar_calc_one(size_t kspec) const
|
|||
}
|
||||
return StarChemicalPotential[kspec];
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Set the mole fractions from a conventional mole fraction vector
|
||||
/*
|
||||
*
|
||||
* @param xmol Value of the mole fractions for the species
|
||||
* in the phase. These are contiguous.
|
||||
*/
|
||||
void vcs_VolPhase::setMoleFractions(const double* const xmol)
|
||||
{
|
||||
double sum = -1.0;
|
||||
|
|
@ -462,13 +402,7 @@ void vcs_VolPhase::setMoleFractions(const double* const xmol)
|
|||
m_UpToDate = false;
|
||||
m_vcsStateStatus = VCS_STATECALC_TMP;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Updates the mole fractions in subobjects
|
||||
/*
|
||||
* Whenever the mole fractions change, this routine
|
||||
* should be called.
|
||||
*/
|
||||
void vcs_VolPhase::_updateMoleFractionDependencies()
|
||||
{
|
||||
if (m_useCanteraCalls) {
|
||||
|
|
@ -481,9 +415,7 @@ void vcs_VolPhase::_updateMoleFractionDependencies()
|
|||
m_UpToDate_VolPM = false;
|
||||
}
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Return a const reference to the mole fraction vector in the phase
|
||||
const std::vector<double> & vcs_VolPhase::moleFractions() const
|
||||
{
|
||||
return Xmol_;
|
||||
|
|
@ -493,9 +425,7 @@ double vcs_VolPhase::moleFraction(size_t k) const
|
|||
{
|
||||
return Xmol_[k];
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Set the moles and/or mole fractions within the phase
|
||||
void vcs_VolPhase::setMoleFractionsState(const double totalMoles,
|
||||
const double* const moleFractions,
|
||||
const int vcsStateStatus)
|
||||
|
|
@ -549,21 +479,7 @@ void vcs_VolPhase::setMoleFractionsState(const double totalMoles,
|
|||
_updateMoleFractionDependencies();
|
||||
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Set the moles within the phase
|
||||
/*
|
||||
* This function takes as input the mole numbers in vcs format, and
|
||||
* then updates this object with their values. This is essentially
|
||||
* a gather routine.
|
||||
*
|
||||
*
|
||||
* @param molesSpeciesVCS array of mole numbers. Note, the indices
|
||||
* for species in
|
||||
* this array may not be contiguous. IndSpecies[] is needed
|
||||
* to gather the species into the local contiguous vector
|
||||
* format.
|
||||
*/
|
||||
void vcs_VolPhase::setMolesFromVCS(const int stateCalc,
|
||||
const double* molesSpeciesVCS)
|
||||
{
|
||||
|
|
@ -671,9 +587,7 @@ void vcs_VolPhase::setMolesFromVCS(const int stateCalc,
|
|||
*/
|
||||
m_UpToDate = true;
|
||||
m_vcsStateStatus = stateCalc;
|
||||
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
void vcs_VolPhase::setMolesFromVCSCheck(const int vcsStateStatus,
|
||||
const double* molesSpeciesVCS,
|
||||
|
|
@ -695,20 +609,7 @@ void vcs_VolPhase::setMolesFromVCSCheck(const int vcsStateStatus,
|
|||
}
|
||||
}
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Update the moles within the phase, if necessary
|
||||
/*
|
||||
* This function takes as input the stateCalc value, which
|
||||
* determines where within VCS_SOLVE to fetch the mole numbers.
|
||||
* It then updates this object with their values. This is essentially
|
||||
* a gather routine.
|
||||
*
|
||||
* @param vcsStateStatus State calc value either VCS_STATECALC_OLD
|
||||
* or VCS_STATECALC_NEW. With any other value
|
||||
* nothing is done.
|
||||
*
|
||||
*/
|
||||
void vcs_VolPhase::updateFromVCS_MoleNumbers(const int vcsStateStatus)
|
||||
{
|
||||
if (!m_UpToDate || (vcsStateStatus != m_vcsStateStatus)) {
|
||||
|
|
@ -719,18 +620,7 @@ void vcs_VolPhase::updateFromVCS_MoleNumbers(const int vcsStateStatus)
|
|||
}
|
||||
}
|
||||
}
|
||||
/**************************************************************************/
|
||||
|
||||
// Fill in an activity coefficients vector within a VCS_SOLVE object
|
||||
/*
|
||||
* This routine will calculate the activity coefficients for the
|
||||
* current phase, and fill in the corresponding entries in the
|
||||
* VCS activity coefficients vector.
|
||||
*
|
||||
* @param AC vector of activity coefficients for all of the species
|
||||
* in all of the phases in a VCS problem. Only the
|
||||
* entries for the current phase are filled in.
|
||||
*/
|
||||
void vcs_VolPhase::sendToVCS_ActCoeff(const int vcsStateStatus,
|
||||
double* const AC)
|
||||
{
|
||||
|
|
@ -743,18 +633,7 @@ void vcs_VolPhase::sendToVCS_ActCoeff(const int vcsStateStatus,
|
|||
AC[kglob] = ActCoeff[k];
|
||||
}
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Fill in the partial molar volume vector for VCS
|
||||
/*
|
||||
* This routine will calculate the partial molar volumes for the
|
||||
* current phase (if needed), and fill in the corresponding entries in the
|
||||
* VCS partial molar volumes vector.
|
||||
*
|
||||
* @param VolPM vector of partial molar volumes for all of the species
|
||||
* in all of the phases in a VCS problem. Only the
|
||||
* entries for the current phase are filled in.
|
||||
*/
|
||||
double vcs_VolPhase::sendToVCS_VolPM(double* const VolPM) const
|
||||
{
|
||||
if (!m_UpToDate_VolPM) {
|
||||
|
|
@ -766,7 +645,6 @@ double vcs_VolPhase::sendToVCS_VolPM(double* const VolPM) const
|
|||
}
|
||||
return m_totalVol;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
void vcs_VolPhase::sendToVCS_GStar(double* const gstar) const
|
||||
{
|
||||
|
|
@ -778,8 +656,6 @@ void vcs_VolPhase::sendToVCS_GStar(double* const gstar) const
|
|||
gstar[kglob] = StarChemicalPotential[k];
|
||||
}
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
|
||||
void vcs_VolPhase::setElectricPotential(const double phi)
|
||||
{
|
||||
|
|
@ -793,24 +669,12 @@ void vcs_VolPhase::setElectricPotential(const double phi)
|
|||
m_UpToDate_VolPM = false;
|
||||
m_UpToDate_GStar = false;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
double vcs_VolPhase::electricPotential() const
|
||||
{
|
||||
return m_phi;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Sets the temperature and pressure in this object and
|
||||
// underlying objects
|
||||
/*
|
||||
* Sets the temperature and pressure in this object and
|
||||
* underlying objects. The underlying objects refers to the
|
||||
* Cantera's ThermoPhase object for this phase.
|
||||
*
|
||||
* @param temperature_Kelvin (Kelvin)
|
||||
* @param pressure_PA Pressure (MKS units - Pascal)
|
||||
*/
|
||||
void vcs_VolPhase::setState_TP(const double temp, const double pres)
|
||||
{
|
||||
if (Temp_ == temp) {
|
||||
|
|
@ -830,22 +694,11 @@ void vcs_VolPhase::setState_TP(const double temp, const double pres)
|
|||
m_UpToDate_GStar = false;
|
||||
m_UpToDate_G0 = false;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Sets the temperature in this object and
|
||||
// underlying objects
|
||||
/*
|
||||
* Sets the temperature and pressure in this object and
|
||||
* underlying objects. The underlying objects refers to the
|
||||
* Cantera's ThermoPhase object for this phase.
|
||||
*
|
||||
* @param temperature_Kelvin (Kelvin)
|
||||
*/
|
||||
void vcs_VolPhase::setState_T(const double temp)
|
||||
{
|
||||
setState_TP(temp, Pres_);
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
void vcs_VolPhase::_updateVolStar() const
|
||||
{
|
||||
|
|
@ -861,7 +714,6 @@ void vcs_VolPhase::_updateVolStar() const
|
|||
}
|
||||
m_UpToDate_VolStar = true;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
double vcs_VolPhase::VolStar_calc_one(size_t kspec) const
|
||||
{
|
||||
|
|
@ -870,15 +722,7 @@ double vcs_VolPhase::VolStar_calc_one(size_t kspec) const
|
|||
}
|
||||
return StarMolarVol[kspec];
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Calculate the partial molar volumes of all species and return the
|
||||
// total volume
|
||||
/*
|
||||
* Calculates these quantities internally and then stores them
|
||||
*
|
||||
* @return total volume (m**3)
|
||||
*/
|
||||
double vcs_VolPhase::_updateVolPM() const
|
||||
{
|
||||
if (m_useCanteraCalls) {
|
||||
|
|
@ -913,7 +757,6 @@ double vcs_VolPhase::_updateVolPM() const
|
|||
m_UpToDate_VolPM = true;
|
||||
return m_totalVol;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
void vcs_VolPhase::_updateLnActCoeffJac()
|
||||
{
|
||||
|
|
@ -1007,22 +850,8 @@ void vcs_VolPhase::_updateLnActCoeffJac()
|
|||
_updateMoleFractionDependencies();
|
||||
_updateActCoeff();
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Downloads the ln ActCoeff jacobian into the VCS version of the
|
||||
// ln ActCoeff jacobian.
|
||||
/*
|
||||
*
|
||||
* This is essentially a scatter operation.
|
||||
*
|
||||
* The Jacobians are actually d( lnActCoeff) / d (MolNumber);
|
||||
* dLnActCoeffdMolNumber[j][k]
|
||||
*
|
||||
* j = id of the species mole number
|
||||
* k = id of the species activity coefficient
|
||||
*/
|
||||
void
|
||||
vcs_VolPhase::sendToVCS_LnActCoeffJac(double* const* const np_LnACJac_VCS)
|
||||
void vcs_VolPhase::sendToVCS_LnActCoeffJac(double* const* const np_LnACJac_VCS)
|
||||
{
|
||||
/*
|
||||
* update the Ln Act Coeff jacobian entries with respect to the
|
||||
|
|
@ -1044,16 +873,7 @@ vcs_VolPhase::sendToVCS_LnActCoeffJac(double* const* const np_LnACJac_VCS)
|
|||
}
|
||||
}
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Set the pointer for Cantera's ThermoPhase parameter
|
||||
/*
|
||||
* When we first initialize the ThermoPhase object, we read the
|
||||
* state of the ThermoPhase into vcs_VolPhase object.
|
||||
*
|
||||
* @param tp_ptr Pointer to the ThermoPhase object corresponding
|
||||
* to this phase.
|
||||
*/
|
||||
void vcs_VolPhase::setPtrThermoPhase(Cantera::ThermoPhase* tp_ptr)
|
||||
{
|
||||
TP_ptr = tp_ptr;
|
||||
|
|
@ -1104,29 +924,21 @@ void vcs_VolPhase::setPtrThermoPhase(Cantera::ThermoPhase* tp_ptr)
|
|||
m_useCanteraCalls = false;
|
||||
}
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Return a const ThermoPhase pointer corresponding to this phase
|
||||
/*
|
||||
* @return pointer to the ThermoPhase.
|
||||
*/
|
||||
const Cantera::ThermoPhase* vcs_VolPhase::ptrThermoPhase() const
|
||||
{
|
||||
return TP_ptr;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
double vcs_VolPhase::totalMoles() const
|
||||
{
|
||||
return v_totalMoles;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
double vcs_VolPhase::molefraction(size_t k) const
|
||||
{
|
||||
return Xmol_[k];
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
void vcs_VolPhase::setCreationMoleNumbers(const double* const n_k,
|
||||
const std::vector<size_t> &creationGlobalRxnNumbers)
|
||||
|
|
@ -1136,22 +948,13 @@ void vcs_VolPhase::setCreationMoleNumbers(const double* const n_k,
|
|||
creationGlobalRxnNumbers_[k] = creationGlobalRxnNumbers[k];
|
||||
}
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
const std::vector<double> & vcs_VolPhase::creationMoleNumbers(std::vector<size_t> &creationGlobalRxnNumbers) const
|
||||
{
|
||||
creationGlobalRxnNumbers = creationGlobalRxnNumbers_;
|
||||
return creationMoleNumbers_;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Sets the total moles in the phase
|
||||
/*
|
||||
* We don't have to flag the internal state as changing here
|
||||
* because we have just changed the total moles.
|
||||
*
|
||||
* @param totalMols Total moles in the phase (kmol)
|
||||
*/
|
||||
void vcs_VolPhase::setTotalMoles(const double totalMols)
|
||||
{
|
||||
v_totalMoles = totalMols;
|
||||
|
|
@ -1177,13 +980,7 @@ void vcs_VolPhase::setTotalMoles(const double totalMols)
|
|||
}
|
||||
}
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Sets the mole flag within the object to out of date
|
||||
/*
|
||||
* This will trigger the object to go get the current mole numbers
|
||||
* when it needs it.
|
||||
*/
|
||||
void vcs_VolPhase::setMolesOutOfDate(int stateCalc)
|
||||
{
|
||||
m_UpToDate = false;
|
||||
|
|
@ -1191,24 +988,13 @@ void vcs_VolPhase::setMolesOutOfDate(int stateCalc)
|
|||
m_vcsStateStatus = stateCalc;
|
||||
}
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Sets the mole flag within the object to be current
|
||||
void vcs_VolPhase::setMolesCurrent(int stateCalc)
|
||||
{
|
||||
m_UpToDate = true;
|
||||
m_vcsStateStatus = stateCalc;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
|
||||
// Return a string representing the equation of state
|
||||
/*
|
||||
* The string is no more than 16 characters.
|
||||
* @param EOSType : integer value of the equation of state
|
||||
*
|
||||
* @return returns a string representing the EOS
|
||||
*/
|
||||
std::string string16_EOSType(int EOSType)
|
||||
{
|
||||
char st[32];
|
||||
|
|
@ -1242,28 +1028,21 @@ std::string string16_EOSType(int EOSType)
|
|||
st[16] = '\0';
|
||||
return st;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Returns whether the phase is an ideal solution phase
|
||||
bool vcs_VolPhase::isIdealSoln() const
|
||||
{
|
||||
return m_isIdealSoln;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Returns whether the phase uses Cantera calls
|
||||
bool vcs_VolPhase::usingCanteraCalls() const
|
||||
{
|
||||
return m_useCanteraCalls;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
size_t vcs_VolPhase::phiVarIndex() const
|
||||
{
|
||||
return m_phiVarIndex;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
|
||||
void vcs_VolPhase::setPhiVarIndex(size_t phiVarIndex)
|
||||
{
|
||||
|
|
@ -1275,28 +1054,17 @@ void vcs_VolPhase::setPhiVarIndex(size_t phiVarIndex)
|
|||
}
|
||||
}
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Retrieve the kth Species structure for the species belonging to this phase
|
||||
/*
|
||||
* The index into this vector is the species index within the phase.
|
||||
*
|
||||
* @param kindex kth species index.
|
||||
*/
|
||||
vcs_SpeciesProperties* vcs_VolPhase::speciesProperty(const size_t kindex)
|
||||
{
|
||||
return ListSpeciesPtr[kindex];
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Boolean indicating whether the phase exists or not
|
||||
int vcs_VolPhase::exists() const
|
||||
{
|
||||
return m_existence;
|
||||
}
|
||||
/**********************************************************************/
|
||||
|
||||
// Set the existence flag in the object
|
||||
void vcs_VolPhase::setExistence(const int existence)
|
||||
{
|
||||
if (existence == VCS_PHASE_EXIST_NO || existence == VCS_PHASE_EXIST_ZEROEDPHASE) {
|
||||
|
|
@ -1336,30 +1104,12 @@ void vcs_VolPhase::setExistence(const int existence)
|
|||
#endif
|
||||
m_existence = existence;
|
||||
}
|
||||
/**********************************************************************/
|
||||
|
||||
// Return the Global VCS index of the kth species in the phase
|
||||
/*
|
||||
* @param spIndex local species index (0 to the number of species
|
||||
* in the phase)
|
||||
*
|
||||
* @return Returns the VCS_SOLVE species index of the that species
|
||||
* This changes as rearrangements are carried out.
|
||||
*/
|
||||
size_t vcs_VolPhase::spGlobalIndexVCS(const size_t spIndex) const
|
||||
{
|
||||
return IndSpecies[spIndex];
|
||||
}
|
||||
/**********************************************************************/
|
||||
|
||||
//! set the Global VCS index of the kth species in the phase
|
||||
/*!
|
||||
* @param spIndex local species index (0 to the number of species
|
||||
* in the phase)
|
||||
*
|
||||
* @return Returns the VCS_SOLVE species index of the that species
|
||||
* This changes as rearrangements are carried out.
|
||||
*/
|
||||
void vcs_VolPhase::setSpGlobalIndexVCS(const size_t spIndex,
|
||||
const size_t spGlobalIndex)
|
||||
{
|
||||
|
|
@ -1368,13 +1118,7 @@ void vcs_VolPhase::setSpGlobalIndexVCS(const size_t spIndex,
|
|||
creationGlobalRxnNumbers_[spIndex] = spGlobalIndex - m_numElemConstraints;
|
||||
}
|
||||
}
|
||||
/**********************************************************************/
|
||||
|
||||
// Sets the total moles of inert in the phase
|
||||
/*
|
||||
* @param tMolesInert Value of the total kmols of inert species in the
|
||||
* phase.
|
||||
*/
|
||||
void vcs_VolPhase::setTotalMolesInert(const double tMolesInert)
|
||||
{
|
||||
if (m_totalMolesInert != tMolesInert) {
|
||||
|
|
@ -1399,48 +1143,36 @@ void vcs_VolPhase::setTotalMolesInert(const double tMolesInert)
|
|||
}
|
||||
}
|
||||
}
|
||||
/**********************************************************************/
|
||||
|
||||
// returns the value of the total kmol of inert in the phase
|
||||
double vcs_VolPhase::totalMolesInert() const
|
||||
{
|
||||
return m_totalMolesInert;
|
||||
}
|
||||
/**********************************************************************/
|
||||
|
||||
// Returns the global index of the local element index for the phase
|
||||
size_t vcs_VolPhase::elemGlobalIndex(const size_t e) const
|
||||
{
|
||||
AssertThrow(e < m_numElemConstraints, " vcs_VolPhase::elemGlobalIndex");
|
||||
return m_elemGlobalIndex[e];
|
||||
}
|
||||
/**********************************************************************/
|
||||
|
||||
// Returns the global index of the local element index for the phase
|
||||
void vcs_VolPhase::setElemGlobalIndex(const size_t eLocal, const size_t eGlobal)
|
||||
{
|
||||
AssertThrow(eLocal < m_numElemConstraints,
|
||||
"vcs_VolPhase::setElemGlobalIndex");
|
||||
m_elemGlobalIndex[eLocal] = eGlobal;
|
||||
}
|
||||
/**********************************************************************/
|
||||
|
||||
size_t vcs_VolPhase::nElemConstraints() const
|
||||
{
|
||||
return m_numElemConstraints;
|
||||
}
|
||||
/**********************************************************************/
|
||||
|
||||
std::string vcs_VolPhase::elementName(const size_t e) const
|
||||
{
|
||||
return m_elementNames[e];
|
||||
}
|
||||
/**********************************************************************/
|
||||
|
||||
/*!
|
||||
* This function decides whether a phase has charged species
|
||||
* or not.
|
||||
*/
|
||||
//! This function decides whether a phase has charged species or not.
|
||||
static bool hasChargedSpecies(const Cantera::ThermoPhase* const tPhase)
|
||||
{
|
||||
for (size_t k = 0; k < tPhase->nSpecies(); k++) {
|
||||
|
|
@ -1450,10 +1182,8 @@ static bool hasChargedSpecies(const Cantera::ThermoPhase* const tPhase)
|
|||
}
|
||||
return false;
|
||||
}
|
||||
/**********************************************************************
|
||||
*
|
||||
* chargeNeutralityElement():
|
||||
*
|
||||
|
||||
/*!
|
||||
* This utility routine decides whether a Cantera ThermoPhase needs
|
||||
* a constraint equation representing the charge neutrality of the
|
||||
* phase. It does this by searching for charged species. If it
|
||||
|
|
@ -1598,53 +1328,35 @@ size_t vcs_VolPhase::transferElementsFM(const Cantera::ThermoPhase* const tPhase
|
|||
|
||||
return ne;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Type of the element constraint with index \c e.
|
||||
/*
|
||||
* @param e Element index.
|
||||
*/
|
||||
int vcs_VolPhase::elementType(const size_t e) const
|
||||
{
|
||||
return m_elementType[e];
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
// Set the element Type of the element constraint with index \c e.
|
||||
/*
|
||||
* @param e Element index
|
||||
* @param eType type of the element.
|
||||
*/
|
||||
void vcs_VolPhase::setElementType(const size_t e, const int eType)
|
||||
{
|
||||
m_elementType[e] = eType;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
double const* const* vcs_VolPhase::getFormulaMatrix() const
|
||||
{
|
||||
return m_formulaMatrix.constBaseDataAddr();
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
int vcs_VolPhase::speciesUnknownType(const size_t k) const
|
||||
{
|
||||
return m_speciesUnknownType[k];
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
int vcs_VolPhase::elementActive(const size_t e) const
|
||||
{
|
||||
return m_elementActive[e];
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
//! Return the number of species in the phase
|
||||
size_t vcs_VolPhase::nSpecies() const
|
||||
{
|
||||
return m_numSpecies;
|
||||
}
|
||||
/***************************************************************************/
|
||||
|
||||
}
|
||||
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue