arrhenius_catalycity.C File Reference

#include "grins/arrhenius_catalycity.h"

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Functions
int	main ()

Function Documentation

int main

(

)

Definition at line 28 of file arrhenius_catalycity.C.

References GRINS::ArrheniusCatalycity::dT(), and GRINS::ArrheniusCatalycity::set_params().

{
  double gamma0 = 0.01;

  double Ta = 300.0;

  GRINS::ArrheniusCatalycity gamma( gamma0, Ta );

  double T1 = 10.0;

  double tol = std::numeric_limits<double>::epsilon()*10;

  int return_flag = 0;

  {
    double gamma_exact = gamma0*std::exp(-Ta/T1);
    double dgamma_exact = gamma0*(Ta/(T1*T1))*std::exp(-Ta/T1);

    if( std::fabs( gamma(T1) - gamma_exact ) > tol )
      {
        std::cerr << "Error: mismatch in gamma" << std::endl
                  << "       gamma       = " << gamma(T1) << std::endl
                  << "       gamma exact = " << gamma_exact << std::endl;

        return_flag = 1;
      }

    if( std::fabs( gamma.dT(T1) - dgamma_exact ) > tol )
      {
        std::cerr << "Error: mismatch in dgamma_dT" << std::endl
                  << "       dgamma_dT       = " << gamma.dT(T1) << std::endl
                  << "       dgamma_dT exact = " << dgamma_exact << std::endl;

        return_flag = 1;
      }
  }

  std::vector<double> params;
  params.push_back( 1.0e-5 );
  params.push_back( 400.0 );

  gamma.set_params( params );

  {
    double gamma_exact = params[0]*std::exp(-params[1]/T1);
    double dgamma_exact = params[0]*(params[1]/(T1*T1))*std::exp(-params[1]/T1);

    if( std::fabs( gamma(T1) - gamma_exact ) > tol )
      {
        std::cerr << "Error: mismatch in gamma" << std::endl
                  << "       gamma       = " << gamma(T1) << std::endl
                  << "       gamma exact = " << gamma_exact << std::endl;

        return_flag = 1;
      }

    if( std::fabs( gamma.dT(T1) - dgamma_exact ) > tol )
      {
        std::cerr << "Error: mismatch in dgamma_dT" << std::endl
                  << "       dgamma_dT       = " << gamma.dT(T1) << std::endl
                  << "       dgamma_dT exact = " << dgamma_exact << std::endl;

        return_flag = 1;
      }
  }

  return return_flag;
}