ImplicitSurfChem.h Source File#
ImplicitSurfChem.h
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Virtual base class for ODE/DAE right-hand-side function evaluators.
Definition FuncEval.h:32
Advances the surface coverages of the associated set of SurfacePhase objects in time.
Definition ImplicitSurfChem.h:59
vector< ThermoPhase * > m_bulkPhases
Vector of pointers to bulk phases.
Definition ImplicitSurfChem.h:237
int m_bulkSpeciesStart
Index into the species vector of the kinetics manager, pointing to the first species from the condens...
Definition ImplicitSurfChem.h:282
int m_mediumSpeciesStart
Index into the species vector of the kinetics manager, pointing to the first species from the surroun...
Definition ImplicitSurfChem.h:277
void eval(double t, double *y, double *ydot, double *p) override
Evaluate the value of ydot[k] at the current conditions.
Definition ImplicitSurfChem.cpp:159
void setConcSpecies(const double *const vecConcSpecies)
Sets the concentrations within phases that are unknowns in the surface problem.
Definition ImplicitSurfChem.cpp:268
void setCommonState_TP(double TKelvin, double PresPa)
Sets the state variable in all thermodynamic phases (surface and surrounding bulk phases) to the inpu...
Definition ImplicitSurfChem.cpp:284
int m_ioFlag
Controls the amount of printing from this routine and underlying routines.
Definition ImplicitSurfChem.h:300
void initialize(double t0=0.0)
Must be called before calling method 'advance'.
Definition ImplicitSurfChem.cpp:124
void integrate(double t0, double t1)
Integrate from t0 to t1. The integrator is reinitialized first.
Definition ImplicitSurfChem.cpp:133
void getConcSpecies(double *const vecConcSpecies) const
Get the specifications for the problem from the values in the ThermoPhase objects for all phases.
Definition ImplicitSurfChem.cpp:252
vector< InterfaceKinetics * > m_vecKinPtrs
vector of pointers to InterfaceKinetics objects
Definition ImplicitSurfChem.h:240
unique_ptr< solveSP > m_surfSolver
Pointer to the helper method, Placid, which solves the surface problem.
Definition ImplicitSurfChem.h:291
bool m_commonTempPressForPhases
If true, a common temperature and pressure for all surface and bulk phases associated with the surfac...
Definition ImplicitSurfChem.h:295
void setTolerances(double rtol=1.e-7, double atol=1.e-14)
Set the relative and absolute integration tolerances.
Definition ImplicitSurfChem.cpp:105
vector< size_t > m_nsp
Vector of number of species in each Surface Phase.
Definition ImplicitSurfChem.h:243
void setMaxStepSize(double maxstep=0.0)
Set the maximum integration step-size.
Definition ImplicitSurfChem.cpp:97
vector< double > m_concSpecies
Temporary vector - length num species in the Kinetics object.
Definition ImplicitSurfChem.h:270
void setMaxSteps(size_t maxsteps=20000)
Set the maximum number of CVODES integration steps.
Definition ImplicitSurfChem.cpp:112
void updateState(double *y)
Set the mixture to a state consistent with solution vector y.
Definition ImplicitSurfChem.cpp:150
void getState(double *y) override
Get the current state of the solution vector.
Definition ImplicitSurfChem.cpp:88
size_t m_maxErrTestFails
maximum number of error test failures allowed
Definition ImplicitSurfChem.h:262
int m_surfSpeciesStart
Index into the species vector of the kinetics manager, pointing to the first species from the surface...
Definition ImplicitSurfChem.h:287
void integrate0(double t0, double t1)
Integrate from t0 to t1 without reinitializing the integrator.
Definition ImplicitSurfChem.cpp:144
vector< InterfaceKinetics * > & getObjects()
Returns a reference to the vector of pointers to the InterfaceKinetics objects.
Definition ImplicitSurfChem.h:211
void solvePseudoSteadyStateProblem(int ifuncOverride=-1, double timeScaleOverride=1.0)
Solve for the pseudo steady-state of the surface problem.
Definition ImplicitSurfChem.cpp:176
void setMaxErrTestFails(size_t maxErrTestFails=7)
Set the maximum number of CVODES error test failures.
Definition ImplicitSurfChem.cpp:118
Base class for a phase with thermodynamic properties.
Definition ThermoPhase.h:390
Header file for implicit surface problem solver (see Chemical Kinetics and class solveSP).
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