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add integrator parameters to the InterfaceKinetics::advanceCoverages & ImplicitSurfChem constructor to allow users to modfiy

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This commit is contained in:
Nick 2019-03-07 11:01:44 -05:00 • committed by Ray Speth
parent 654e582bc0
commit d2cb02f254
4 changed files with 46 additions and 8 deletions
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12
include/cantera/kinetics/ImplicitSurfChem.h
View file

@ -61,8 +61,16 @@ public:
* @param k Vector of pointers to InterfaceKinetics objects Each object
* consists of a surface or an edge containing internal degrees of
* freedom representing the concentration of surface adsorbates.
* @param rtol The relative tolerance for the integrator
* @param atol The absolute tolerance for the integrator
* @param maxStepSize The maximum step-size the integrator is allowed to take
* @param maxSteps the maximum number of time-steps the integrator can take
* @param maxErrTestFails the maximum permissible number of error test failures
*/
ImplicitSurfChem(std::vector<InterfaceKinetics*> k);
ImplicitSurfChem(std::vector<InterfaceKinetics*> k,
doublereal rtol=1.e-7, doublereal atol=1.e-14,
doublereal maxStepSize=0, size_t maxSteps=0,
size_t maxErrTestFails=0);
virtual ~ImplicitSurfChem() {};
@ -230,6 +238,8 @@ protected:
std::unique_ptr<Integrator> m_integ;
doublereal m_atol, m_rtol; // tolerances
doublereal m_maxstep; //!< max step size
size_t m_nmax; //!< maximum number of steps allowed
size_t m_maxErrTestFails; //!< maximum number of error test failures allowed
vector_fp m_work;
/**

10
include/cantera/kinetics/InterfaceKinetics.h
View file

@ -240,8 +240,16 @@ public:
* \f]
*
* @param tstep Time value to advance the surface coverages
* @param rtol The relative tolerance for the integrator
* @param atol The absolute tolerance for the integrator
* @param maxStepSize The maximum step-size the integrator is allowed to take
* @param maxSteps the maximum number of time-steps the integrator can take
* before reaching tstep
* @param maxErrTestFails the maximum permissible number of error test failures
*/
void advanceCoverages(doublereal tstep);
void advanceCoverages(doublereal tstep, doublereal rtol=1.e-7,
doublereal atol=1.e-14, doublereal maxStepSize=0,
size_t maxSteps=0, size_t maxErrTestFails=0);
//! Solve for the pseudo steady-state of the surface problem
/*!

25
src/kinetics/ImplicitSurfChem.cpp
View file

@ -17,13 +17,18 @@ using namespace std;
namespace Cantera
{
ImplicitSurfChem::ImplicitSurfChem(vector<InterfaceKinetics*> k) :
ImplicitSurfChem::ImplicitSurfChem(
vector<InterfaceKinetics*> k, doublereal rtol, doublereal atol,
doublereal maxStepSize, size_t maxSteps,
size_t maxErrTestFails) :
m_nv(0),
m_numTotalBulkSpecies(0),
m_numTotalSpecies(0),
m_atol(1.e-14),
m_rtol(1.e-7),
m_maxstep(0.0),
m_atol(atol),
m_rtol(rtol),
m_maxstep(maxStepSize),
m_nmax(maxSteps),
m_maxErrTestFails(maxErrTestFails),
m_mediumSpeciesStart(-1),
m_bulkSpeciesStart(-1),
m_surfSpeciesStart(-1),
@ -107,6 +112,18 @@ void ImplicitSurfChem::getState(doublereal* c)
void ImplicitSurfChem::initialize(doublereal t0)
{
m_integ->setTolerances(m_rtol, m_atol);
if (m_maxstep > 0)
{
m_integ->setMaxStepSize(m_maxstep);
}
if (m_nmax > 0)
{
m_integ->setMaxSteps(m_nmax);
}
if (m_maxErrTestFails > 0)
{
m_integ->setMaxErrTestFails(m_maxErrTestFails);
}
m_integ->initialize(t0, *this);
}

7
src/kinetics/InterfaceKinetics.cpp
View file

@ -767,11 +767,14 @@ doublereal InterfaceKinetics::electrochem_beta(size_t irxn) const
return 0.0;
}
void InterfaceKinetics::advanceCoverages(doublereal tstep)
void InterfaceKinetics::advanceCoverages(doublereal tstep, doublereal rtol,
doublereal atol, doublereal maxStepSize,
size_t maxSteps, size_t maxErrTestFails)
{
if (m_integrator == 0) {
vector<InterfaceKinetics*> k{this};
m_integrator = new ImplicitSurfChem(k);
m_integrator = new ImplicitSurfChem(k, rtol, atol, maxStepSize, maxSteps,
maxErrTestFails);
m_integrator->initialize();
}
m_integrator->integrate(0.0, tstep);