Cantera  2.2.1
vcs_MultiPhaseEquil Class Reference

Cantera's Interface to the Multiphase chemical equilibrium solver. More...

#include <vcs_MultiPhaseEquil.h>

Collaboration diagram for vcs_MultiPhaseEquil:
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## Public Member Functions

vcs_MultiPhaseEquil (MultiPhase *mix, int printLvl)
Constructor for the multiphase equilibrium solver. More...

size_t component (size_t m) const
Return the index of the ith component. More...

void getStoichVector (size_t rxn, vector_fp &nu)
Get the stoichiometric reaction coefficients for a single reaction index. More...

int iterations () const
return the number of iterations More...

int equilibrate (int XY, int estimateEquil=0, int printLvl=0, doublereal err=1.0e-6, int maxsteps=VCS_MAXSTEPS, int loglevel=-99)
Equilibrate the solution using the current element abundances stored in the MultiPhase object. More...

int equilibrate_TP (int estimateEquil=0, int printLvl=0, doublereal err=1.0e-6, int maxsteps=VCS_MAXSTEPS, int loglevel=-99)
Equilibrate the solution using the current element abundances stored in the MultiPhase object using constant T and P. More...

int equilibrate_HP (doublereal Htarget, int XY, double Tlow, double Thigh, int estimateEquil=0, int printLvl=0, doublereal err=1.0E-6, int maxsteps=VCS_MAXSTEPS, int loglevel=-99)
Equilibrate the solution using the current element abundances stored in the MultiPhase object using either constant H and P or constant U and P. More...

int equilibrate_SP (doublereal Starget, double Tlow, double Thigh, int estimateEquil=0, int printLvl=0, doublereal err=1.0E-6, int maxsteps=VCS_MAXSTEPS, int loglevel=-99)
Equilibrate the solution using the current element abundances stored in the MultiPhase object using constant S and P. More...

int equilibrate_TV (int XY, doublereal xtarget, int estimateEquil=0, int printLvl=0, doublereal err=1.0E-6, int maxsteps=VCS_MAXSTEPS, int logLevel=-99)
Equilibrate the solution using the current element abundances stored in the MultiPhase object using constant V and constant T, H, U or S. More...

int determine_PhaseStability (int iph, double &funcStab, int printLvl=0, int logLevel=-99)
Determine the phase stability of a phase at the current conditions. More...

void reportCSV (const std::string &reportFile)
Report the equilibrium answer in a comma separated table format. More...

size_t numComponents () const
reports the number of components in the equilibration problem More...

size_t numElemConstraints () const
Reports the number of element constraints in the equilibration problem. More...

## Protected Attributes

vector_int m_order
Vector that takes into account of the current sorting of the species. More...

VCS_PROB m_vprob
Object which contains the problem statement. More...

MultiPhasem_mix
Pointer to the MultiPhase mixture that will be equilibrated. More...

int m_printLvl
Print level from the VCSnonlinear package. More...

DenseMatrix m_N
Stoichiometric matrix. More...

int m_iter
Iteration Count. More...

vector_int m_species
Vector of indices for species that are included in the calculation. More...

VCS_SOLVE m_vsolve
The object that does all of the equilibration work. More...

## Friends

int vcs_Cantera_to_vprob (MultiPhase *mphase, VCS_PROB *vprob)
Translate a MultiPhase object into a VCS_PROB problem definition object. More...

int vcs_Cantera_update_vprob (MultiPhase *mphase, VCS_PROB *vprob)
Translate a MultiPhase information into a VCS_PROB problem definition object. More...

## Detailed Description

Cantera's Interface to the Multiphase chemical equilibrium solver.

Class vcs_MultiPhaseEquil is designed to be used to set a mixture containing one or more phases to a state of chemical equilibrium.

Note, as currently constructed, the underlying ThermoPhase objects are shared between the MultiPhase object and this object. Therefore, mix is not a const argument, and the return parameters are contained in underlying ThermoPhase objects.

Definition at line 194 of file vcs_MultiPhaseEquil.h.

## Constructor & Destructor Documentation

 vcs_MultiPhaseEquil ( MultiPhase * mix, int printLvl )

Constructor for the multiphase equilibrium solver.

This constructor will initialize the object with a MultiPhase object, setting up the internal equilibration problem. Note, as currently constructed, the underlying ThermoPhase objects are shared between the MultiPhase object and this object. Therefore, mix is not a const argument, and the return parameters are contained in underlying ThermoPhase objects.

Parameters
 mix Object containing the MultiPhase object printLvl Determines the amount of printing to stdout that occurs for each call: 0: No printing 1: Only printing to the .csv file 2: print the soln only 3: Print the setup and then the soln only 4: Print a table for each iteration 5: Print more than a table for each iteration

Definition at line 34 of file vcs_MultiPhaseEquil.cpp.

## Member Function Documentation

 size_t component ( size_t m ) const

Return the index of the ith component.

Returns the index of the ith component in the equilibrium calculation. The index refers to the ordering of the species in the MultiPhase object.

Parameters
 m Index of the component. Must be between 0 and the number of components, which can be obtained from the numComponents() command.

Definition at line 1296 of file vcs_MultiPhaseEquil.cpp.

 void getStoichVector ( size_t rxn, vector_fp & nu )

Get the stoichiometric reaction coefficients for a single reaction index.

This returns a stoichiometric reaction vector for a single formation reaction for a noncomponent species. There are (nSpecies() - nComponents) formation reactions. Each formation reaction will have a value of 1.0 for the species that is being formed, and the other non-zero coefficients will all involve the components of the mixture.

Parameters
 rxn Reaction number. nu Vector of coefficients for the formation reaction. Length is equal to the number of species in the MultiPhase object.

Definition at line 1265 of file vcs_MultiPhaseEquil.cpp.

 int iterations ( ) const
inline

return the number of iterations

Definition at line 251 of file vcs_MultiPhaseEquil.h.

References vcs_MultiPhaseEquil::m_iter.

 int equilibrate ( int XY, int estimateEquil = 0, int printLvl = 0, doublereal err = 1.0e-6, int maxsteps = VCS_MAXSTEPS, int loglevel = -99 )

Equilibrate the solution using the current element abundances stored in the MultiPhase object.

Use the vcs algorithm to equilibrate the current multiphase mixture.

Parameters
 XY Integer representing what two thermo quantities are held constant during the equilibration estimateEquil integer indicating whether the solver should estimate its own initial condition. If 0, the initial mole fraction vector in the ThermoPhase object is used as the initial condition. If 1, the initial mole fraction vector is used if the element abundances are satisfied. if -1, the initial mole fraction vector is thrown out, and an estimate is formulated. printLvl Determines the amount of printing that gets sent to stdout from the vcs package (Note, you may have to compile with debug flags to get some printing). err Internal error level maxsteps max steps allowed. loglevel Determines the amount of printing to the output file.

Definition at line 411 of file vcs_MultiPhaseEquil.cpp.

Referenced by MultiPhase::equilibrate(), and Cantera::vcs_equilibrate_1().

 int equilibrate_TP ( int estimateEquil = 0, int printLvl = 0, doublereal err = 1.0e-6, int maxsteps = VCS_MAXSTEPS, int loglevel = -99 )

Equilibrate the solution using the current element abundances stored in the MultiPhase object using constant T and P.

Use the vcs algorithm to equilibrate the current multiphase mixture.

Parameters
 estimateEquil integer indicating whether the solver should estimate its own initial condition. If 0, the initial mole fraction vector in the ThermoPhase object is used as the initial condition. If 1, the initial mole fraction vector is used if the element abundances are satisfied. if -1, the initial mole fraction vector is thrown out, and an estimate is formulated. printLvl Determines the amount of printing that gets sent to stdout from the vcs package (Note, you may have to compile with debug flags to get some printing). err Internal error level maxsteps max steps allowed. loglevel Determines the amount of printing to the output file.

Definition at line 456 of file vcs_MultiPhaseEquil.cpp.

 int equilibrate_HP ( doublereal Htarget, int XY, double Tlow, double Thigh, int estimateEquil = 0, int printLvl = 0, doublereal err = 1.0E-6, int maxsteps = VCS_MAXSTEPS, int loglevel = -99 )

Equilibrate the solution using the current element abundances stored in the MultiPhase object using either constant H and P or constant U and P.

Use the vcs algorithm to equilibrate the current multiphase mixture. The pressure of the calculation is taken from the current pressure stored with the MultiPhase object.

Parameters
 Htarget Value of the total mixture enthalpy or total internal energy that will be kept constant. Note, this is and must be an extensive quantity. units = Joules XY Integer flag indicating what is held constant. Must be either HP or UP. Tlow Lower limit of the temperature. It's an error condition if the temperature falls below Tlow. Thigh Upper limit of the temperature. It's an error condition if the temperature goes higher than Thigh. estimateEquil integer indicating whether the solver should estimate its own initial condition. If 0, the initial mole fraction vector in the ThermoPhase object is used as the initial condition. If 1, the initial mole fraction vector is used if the element abundances are satisfied. if -1, the initial mole fraction vector is thrown out, and an estimate is formulated. printLvl Determines the amount of printing that gets sent to stdout from the vcs package (Note, you may have to compile with debug flags to get some printing). See main constructor call for meaning of the levels. err Internal error level maxsteps max steps allowed. loglevel Determines the amount of printing to the output file.

Definition at line 156 of file vcs_MultiPhaseEquil.cpp.

Referenced by vcs_MultiPhaseEquil::equilibrate(), and vcs_MultiPhaseEquil::equilibrate_TV().

 int equilibrate_SP ( doublereal Starget, double Tlow, double Thigh, int estimateEquil = 0, int printLvl = 0, doublereal err = 1.0E-6, int maxsteps = VCS_MAXSTEPS, int loglevel = -99 )

Equilibrate the solution using the current element abundances stored in the MultiPhase object using constant S and P.

Use the vcs algorithm to equilibrate the current multiphase mixture. The pressure of the calculation is taken from the current pressure stored with the MultiPhase object.

Parameters
 Starget Value of the total mixture entropy that will be kept constant. Note, this is and must be an extensive quantity. units = Joules/K Tlow Lower limit of the temperature. It's an error condition if the temperature falls below Tlow. Thigh Upper limit of the temperature. It's an error condition if the temperature goes higher than Thigh. estimateEquil integer indicating whether the solver should estimate its own initial condition. If 0, the initial mole fraction vector in the ThermoPhase object is used as the initial condition. If 1, the initial mole fraction vector is used if the element abundances are satisfied. If -1, the initial mole fraction vector is thrown out, and an estimate is formulated. printLvl Determines the amount of printing that gets sent to stdout from the vcs package (Note, you may have to compile with debug flags to get some printing). See main constructor call for meaning of the levels. err Internal error level maxsteps max steps allowed. loglevel Determines the amount of printing to the output file.

Definition at line 281 of file vcs_MultiPhaseEquil.cpp.

Referenced by vcs_MultiPhaseEquil::equilibrate(), and vcs_MultiPhaseEquil::equilibrate_TV().

 int equilibrate_TV ( int XY, doublereal xtarget, int estimateEquil = 0, int printLvl = 0, doublereal err = 1.0E-6, int maxsteps = VCS_MAXSTEPS, int logLevel = -99 )

Equilibrate the solution using the current element abundances stored in the MultiPhase object using constant V and constant T, H, U or S.

Use the vcs algorithm to equilibrate the current multiphase mixture. The pressure of the calculation is taken from the current pressure stored with the MultiPhase object.

Parameters
 XY Integer flag indicating what is held constant. Must be either TV, HV, UV, or SV. xtarget Value of the total thermodynamic parameter to be held constant in addition to V. Note, except for T, this must be an extensive quantity. units = Joules/K or Joules estimateEquil integer indicating whether the solver should estimate its own initial condition. If 0, the initial mole fraction vector in the ThermoPhase object is used as the initial condition. If 1, the initial mole fraction vector is used if the element abundances are satisfied. if -1, the initial mole fraction vector is thrown out, and an estimate is formulated. printLvl Determines the amount of printing that gets sent to stdout from the vcs package (Note, you may have to compile with debug flags to get some printing). See main constructor call for meaning of the levels. err Internal error level maxsteps max steps allowed. logLevel Determines the amount of printing to the output file.

Definition at line 51 of file vcs_MultiPhaseEquil.cpp.

Referenced by vcs_MultiPhaseEquil::equilibrate().

 int determine_PhaseStability ( int iph, double & funcStab, int printLvl = 0, int logLevel = -99 )

Determine the phase stability of a phase at the current conditions.

Equilibration of the solution is not done before the determination is made.

Parameters
 iph Phase number to determine the equilibrium. If the phase has a non-zero mole number.... funcStab Value of the phase pop function printLvl Determines the amount of printing that gets sent to stdout from the vcs package (Note, you may have to compile with debug flags to get some printing). logLevel Determines the amount of printing to the output file.

Definition at line 1306 of file vcs_MultiPhaseEquil.cpp.

Referenced by Cantera::vcs_determine_PhaseStability().

 void reportCSV ( const std::string & reportFile )

Report the equilibrium answer in a comma separated table format.

This routine is used for in the test suite.

Parameters
 reportFile Base name of the file to get the report. File name is incremented by 1 for each report.

Definition at line 599 of file vcs_MultiPhaseEquil.cpp.

Referenced by Cantera::vcs_determine_PhaseStability(), and Cantera::vcs_equilibrate_1().

 size_t numComponents ( ) const

reports the number of components in the equilibration problem

Returns
returns the number of components. If an equilibrium problem hasn't been solved yet, it returns -1.

Definition at line 1286 of file vcs_MultiPhaseEquil.cpp.

References VCS_SOLVE::m_numComponents, and vcs_MultiPhaseEquil::m_vsolve.

Referenced by vcs_MultiPhaseEquil::component(), and vcs_MultiPhaseEquil::getStoichVector().

 size_t numElemConstraints ( ) const

Reports the number of element constraints in the equilibration problem.

Returns
returns the number of element constraints. If an equilibrium problem hasn't been solved yet, it returns -1.

Definition at line 1291 of file vcs_MultiPhaseEquil.cpp.

References VCS_SOLVE::m_numElemConstraints, and vcs_MultiPhaseEquil::m_vsolve.

## Friends And Related Function Documentation

 int vcs_Cantera_to_vprob ( MultiPhase * mphase, VCS_PROB * vprob )
friend

Translate a MultiPhase object into a VCS_PROB problem definition object.

Parameters
 mphase MultiPhase object that is the source for all of the information vprob VCS_PROB problem definition that gets all of the information

Note, both objects share the underlying ThermoPhase objects. So, neither can be const objects.

Definition at line 753 of file vcs_MultiPhaseEquil.cpp.

Referenced by vcs_MultiPhaseEquil::vcs_MultiPhaseEquil().

 int vcs_Cantera_update_vprob ( MultiPhase * mphase, VCS_PROB * vprob )
friend

Translate a MultiPhase information into a VCS_PROB problem definition object.

This version updates the problem statement information only. All species and phase definitions remain the same.

Parameters
 mphase MultiPhase object that is the source for all of the information vprob VCS_PROB problem definition that gets all of the information

Definition at line 1142 of file vcs_MultiPhaseEquil.cpp.

## Member Data Documentation

 vector_int m_order
protected

Vector that takes into account of the current sorting of the species.

The index of m_order is the original k value of the species in the multiphase. The value of m_order, k_sorted, is the current value of the species index.

m_order[korig] = k_sorted

Definition at line 464 of file vcs_MultiPhaseEquil.h.

 VCS_PROB m_vprob
protected

Object which contains the problem statement.

The problem statement may contain some subtleties. For example, the element constraints may be different than just an element conservation contraint equations. There may be kinetically frozen degrees of freedom. There may be multiple electrolyte phases with zero charge constraints. All of these make the problem statement different than the simple element conservation statement.

Definition at line 475 of file vcs_MultiPhaseEquil.h.

 MultiPhase* m_mix
protected

Pointer to the MultiPhase mixture that will be equilibrated.

Equilibrium solutions will be returned via this variable.

Definition at line 481 of file vcs_MultiPhaseEquil.h.

 int m_printLvl
protected

Print level from the VCSnonlinear package.

(Note, you may have to compile with debug flags to get some printing).

• 0: No IO from the routine whatsoever
• 1: file IO from reportCSV() carried out. One line print statements from equilibrate_XY() functions
• 2: Problem statement information from vcs_Cantera_update_vprob(); Final state of the system from vcs_solve_TP()
• 3: Several more setup tables; Problem initialization routine
• 4: One table for each iteration within vcs_solve_Tp()
• 5: Multiple tables for each iteration within vcs_solve_TP()

Definition at line 496 of file vcs_MultiPhaseEquil.h.

 DenseMatrix m_N
protected

Stoichiometric matrix.

Definition at line 499 of file vcs_MultiPhaseEquil.h.

 int m_iter
protected

Iteration Count.

Definition at line 502 of file vcs_MultiPhaseEquil.h.

Referenced by vcs_MultiPhaseEquil::iterations().

 vector_int m_species
protected

Vector of indices for species that are included in the calculation.

This is used to exclude pure-phase species with invalid thermo data

Definition at line 508 of file vcs_MultiPhaseEquil.h.

 VCS_SOLVE m_vsolve
protected

The object that does all of the equilibration work.

VCS_SOLVE will have different ordering for species and element constraints than this object or the VCS_PROB object.

Definition at line 515 of file vcs_MultiPhaseEquil.h.

The documentation for this class was generated from the following files: