antioch_mixture.C

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//-----------------------------------------------------------------------bl-
//--------------------------------------------------------------------------
//
// GRINS - General Reacting Incompressible Navier-Stokes
//
// Copyright (C) 2014-2015 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-


#include "grins_config.h"

#ifdef GRINS_HAVE_ANTIOCH

// This class
#include "grins/antioch_mixture.h"

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

// Antioch
#include "antioch/read_reaction_set_data_xml.h"
#include "antioch/cea_mixture_ascii_parsing.h"
#include "antioch/stat_mech_thermo.h"

namespace GRINS
{
  AntiochMixture::AntiochMixture( const GetPot& input )
    : AntiochChemistry(input),
      _reaction_set( new Antioch::ReactionSet<libMesh::Real>( (*_antioch_gas.get()) ) ),
      _cea_mixture( new Antioch::CEAThermoMixture<libMesh::Real>( (*_antioch_gas.get()) ) )
  {
    if( !input.have_variable("Physics/Chemistry/chem_file") )
      {
        std::cerr << "Error: Must specify XML chemistry file to use Antioch." << std::endl;
        libmesh_error();
      }

    std::string xml_filename = input( "Physics/Chemistry/chem_file", "DIE!");
    bool verbose_read = input("screen-options/verbose_kinetics_read", false );
      
    Antioch::read_reaction_set_data_xml<libMesh::Real>( xml_filename, verbose_read, *_reaction_set.get() );

    Antioch::read_cea_mixture_data_ascii_default( *_cea_mixture.get() );

    this->build_stat_mech_ref_correction();

    return;
  }

  AntiochMixture::~AntiochMixture()
  {
    return;
  }

  void AntiochMixture::build_stat_mech_ref_correction()
  {
    Antioch::StatMechThermodynamics<libMesh::Real> thermo( *(this->_antioch_gas.get()) );

    _h_stat_mech_ref_correction.resize(this->n_species());
    
    for( unsigned int s = 0; s < this->n_species(); s++ )
      {
        _h_stat_mech_ref_correction[s] = -thermo.h_tot( s, 298.15 ) + thermo.e_0(s);
      }
    
    return;
  }

}// end namespace GRINS

#endif // GRINS_HAVE_ANTIOCH