cantera_transport_regression.C

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//-----------------------------------------------------------------------bl-
//--------------------------------------------------------------------------
//
// GRINS - General Reacting Incompressible Navier-Stokes
//
// Copyright (C) 2014-2017 Paul T. Bauman, Roy H. Stogner
// Copyright (C) 2010-2013 The PECOS Development Team
//
// This library is free software; you can redistribute it and/or
// modify it under the terms of the Version 2.1 GNU Lesser General
// Public License as published by the Free Software Foundation.
//
// This library is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
// Lesser General Public License for more details.
//
// You should have received a copy of the GNU Lesser General Public
// License along with this library; if not, write to the Free Software
// Foundation, Inc. 51 Franklin Street, Fifth Floor,
// Boston, MA  02110-1301  USA
//
//-----------------------------------------------------------------------el-


//C++
#include <iomanip>

//GRINS
#include "grins_config.h"
#include "grins/cantera_mixture.h"
#include "grins/cantera_transport.h"
#include "grins/cached_values.h"
#include "grins/materials_parsing.h"
#include "grins/physics_naming.h"

// libMesh
#include "libmesh/getpot.h"

#ifdef GRINS_HAVE_CANTERA
int main(int argc, char* argv[])
{
  // Check command line count.
  if( argc < 2 )
    {
      // TODO: Need more consistent error handling.
      std::cerr << "Error: Must specify input file." << std::endl;
      exit(1); // TODO: something more sophisticated for parallel runs?
    }

  GetPot input( argv[1] );

  std::vector<std::string> species(5);
  species[0] = input( "Materials/TestMaterial/GasMixture/species", "DIE!", 0 );
  species[1] = input( "Materials/TestMaterial/GasMixture/species", "DIE!", 1 );
  species[2] = input( "Materials/TestMaterial/GasMixture/species", "DIE!", 2 );
  species[3] = input( "Materials/TestMaterial/GasMixture/species", "DIE!", 3 );
  species[4] = input( "Materials/TestMaterial/GasMixture/species", "DIE!", 4 );

  GRINS::CanteraMixture cantera_mixture(input,"TestMaterial");

  GRINS::CanteraTransport cantera_trans(cantera_mixture);

  double T = 1000.0;

  double P = 100000.0;

  std::vector<double> Y(5,0.2);

  double rho = P/T/cantera_mixture.R_mix(Y);

  GRINS::CachedValues cache;

  cache.add_quantity(GRINS::Cache::TEMPERATURE);
  cache.add_quantity(GRINS::Cache::THERMO_PRESSURE);
  cache.add_quantity(GRINS::Cache::MASS_FRACTIONS);

  std::vector<double> Tqp(1,T);
  std::vector<double> Pqp(1,P);
  std::vector<std::vector<double> > Yqp(1,Y);

  cache.set_values(GRINS::Cache::TEMPERATURE, Tqp);
  cache.set_values(GRINS::Cache::THERMO_PRESSURE, Pqp);
  cache.set_vector_values(GRINS::Cache::MASS_FRACTIONS, Yqp);

  double mu, k;
  std::vector<libMesh::Real> D(5,0.0);

  double dummy = 0.0;

  cantera_trans.mu_and_k_and_D( T, rho, dummy, Y, mu, k, D );

  int return_flag = 0;

  const double tol = 6.0e-15;

  const double mu_reg = 4.2134235819759682e-05;
  const double k_reg = 5.7138665373733508e-02;
  std::vector<libMesh::Real> D_reg(5,0.0);
  D_reg[0] = 1.7611544183904180e-04;
  D_reg[1] = 1.7169898621123060e-04;
  D_reg[2] = 1.7379080956310527e-04;
  D_reg[3] = 2.6991049091576078e-04;
  D_reg[4] = 2.6488528311729070e-04;

  if( std::fabs( (mu_reg - mu)/mu ) > tol )
    {
      std::cerr << "Error: Mismatch in viscosity." << std::endl
                << std::setprecision(16) << std::scientific
                << "mu     = " << mu << std::endl
                << "mu_reg = " << mu_reg << std::endl;
      return_flag = 1;
    }

  if( std::fabs( (k_reg - k)/k ) > tol )
    {
      std::cerr << "Error: Mismatch in thermal conductivity." << std::endl
                << std::setprecision(16) << std::scientific
                << "k     = " << k << std::endl
                << "k_reg = " << k_reg << std::endl;
      return_flag = 1;
    }

  for( unsigned int i = 0; i < 5; i++ )
    {
      if( std::fabs( (D_reg[i] - D[i])/D[i] ) > tol )
        {
          std::cerr << "Error: Mismatch in diffusion coefficient." << std::endl
                    << std::setprecision(16) << std::scientific
                    << "i = " << i << std::endl
                    << "D     = " << D[i] << std::endl
                    << "D_reg = " << D_reg[i] << std::endl;
          return_flag = 1;
        }
    }
  /*
    std::cout << std::setprecision(16) << std::scientific
    << "mu = " << mu << std::endl
    << "k = " << k << std::endl;
    for( unsigned int i = 0; i < 5; i++ )
    {
    std::cout << std::setprecision(16) << std::scientific
    << "D[" << i << "] = " << D[i]
    << std::endl;
    }
  */

  return return_flag;
}
#else //GRINS_HAVE_CANTERA
int main()
{
  // automake expects 77 for a skipped test
  return 77;
}
#endif