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[Reactor] Move sensitivity parameter vector into FuncEval

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This eliminates the need for class FuncData, and makes it possible to
introduce sensitivity parameters which have a nominal values other than 1.0.
This commit is contained in:
Ray Speth 2016-04-19 16:08:52 -04:00
parent 51b0e46277
commit 032bb9c363
4 changed files with 12 additions and 26 deletions
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3
include/cantera/numerics/CVodesIntegrator.h
View file

@ -14,8 +14,6 @@
namespace Cantera
{
class FuncData;
/**
* Exception thrown when a CVODES error is encountered.
* @deprecated Unused. To be removed after Cantera 2.3.
@ -109,7 +107,6 @@ private:
double m_hmax, m_hmin;
int m_maxsteps;
int m_maxErrTestFails;
std::unique_ptr<FuncData> m_fdata;
N_Vector* m_yS;
size_t m_np;
int m_mupper, m_mlower;

7
include/cantera/numerics/FuncEval.h
View file

@ -58,8 +58,13 @@ public:
//! Number of sensitivity parameters.
virtual size_t nparams() {
return 0;
return m_sens_params.size();
}
//! Values for the problem parameters for which sensitivities are computed
//! This is the array which is perturbed and passed back as the fourth
//! argument to eval().
vector_fp m_sens_params;
};
}

27
src/numerics/CVodesIntegrator.cpp
View file

@ -33,18 +33,6 @@ typedef long int sd_size_t;
namespace Cantera
{
class FuncData
{
public:
FuncData(FuncEval* f, size_t npar = 0) {
m_pars.resize(npar, 1.0);
m_func = f;
}
virtual ~FuncData() {}
vector_fp m_pars;
FuncEval* m_func;
};
extern "C" {
/**
* Function called by cvodes to evaluate ydot given y. The CVODE integrator
@ -54,13 +42,11 @@ extern "C" {
* evaluates the desired equations.
* @ingroup odeGroup
*/
static int cvodes_rhs(realtype t, N_Vector y, N_Vector ydot,
void* f_data)
static int cvodes_rhs(realtype t, N_Vector y, N_Vector ydot, void* f_data)
{
try {
FuncData* d = (FuncData*)f_data;
FuncEval* f = d->m_func;
f->eval(t, NV_DATA_S(y), NV_DATA_S(ydot), d->m_pars.data());
FuncEval* f = (FuncEval*) f_data;
f->eval(t, NV_DATA_S(y), NV_DATA_S(ydot), f->m_sens_params.data());
} catch (CanteraError& err) {
std::cerr << err.what() << std::endl;
return 1; // possibly recoverable error
@ -309,17 +295,14 @@ void CVodesIntegrator::initialize(double t0, FuncEval& func)
}
}
// pass a pointer to func in m_data
m_fdata.reset(new FuncData(&func, func.nparams()));
flag = CVodeSetUserData(m_cvode_mem, m_fdata.get());
flag = CVodeSetUserData(m_cvode_mem, &func);
if (flag != CV_SUCCESS) {
throw CanteraError("CVodesIntegrator::initialize",
"CVodeSetUserData failed.");
}
if (func.nparams() > 0) {
sensInit(t0, func);
flag = CVodeSetSensParams(m_cvode_mem, m_fdata->m_pars.data(),
flag = CVodeSetSensParams(m_cvode_mem, func.m_sens_params.data(),
NULL, NULL);
}
applyOptions();

1
src/zeroD/ReactorNet.cpp
View file

@ -266,6 +266,7 @@ void ReactorNet::registerSensitivityReaction(void* reactor,
m_paramNames.push_back(name);
m_sensOrder[R][reactionIndex] = m_ntotpar;
m_ntotpar++;
m_sens_params.push_back(1.0);
}
}