elementary_reaction.h

Go to the documentation of this file.

//-----------------------------------------------------------------------bl-
//--------------------------------------------------------------------------
//
// Antioch - A Gas Dynamics Thermochemistry Library
//
// Copyright (C) 2014-2016 Paul T. Bauman, Benjamin S. Kirk,
//                         Sylvain Plessis, Roy H. Stonger
//
// Copyright (C) 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-

#ifndef ANTIOCH_ELEMENTARY_REACTION_H
#define ANTIOCH_ELEMENTARY_REACTION_H

// Antioch
#include "antioch/reaction.h"
#include "antioch/kinetics_conditions.h"

//C++
#include <string>
#include <vector>
#include <iostream>

namespace Antioch
{

  template<typename CoeffType=double>
  class ElementaryReaction: public Reaction<CoeffType>
  {
  public:

    ElementaryReaction( const unsigned int n_species, 
                        const std::string &equation,
                        const bool &reversible = true,
                        const KineticsModel::KineticsModel kin = KineticsModel::KOOIJ);
    
    ~ElementaryReaction();

    template <typename StateType, typename VectorStateType>
    StateType compute_forward_rate_coefficient( const VectorStateType& molar_densities,
                                                const KineticsConditions<StateType,VectorStateType>& conditions ) const; 
    
    template <typename StateType, typename VectorStateType>
    void compute_forward_rate_coefficient_and_derivatives( const VectorStateType& molar_densities,
                                                           const KineticsConditions<StateType,VectorStateType>& conditions, 
                                                           StateType& kfwd,  
                                                           StateType& dkfwd_dT, 
                                                           VectorStateType& dkfwd_dX) const;

  private:
    
  };

  /* ------------------------- Inline Functions -------------------------*/
  template<typename CoeffType>
  inline
  ElementaryReaction<CoeffType>::ElementaryReaction( const unsigned int n_species,
                                                     const std::string &equation,
                                                     const bool &reversible,
                                                     const KineticsModel::KineticsModel kin)
    :Reaction<CoeffType>(n_species,equation,reversible,ReactionType::ELEMENTARY,kin)
  {
    return;
  }


  template<typename CoeffType>
  inline
  ElementaryReaction<CoeffType>::~ElementaryReaction()
  {
    return;
  }



  template<typename CoeffType>
  template<typename StateType, typename VectorStateType>
  inline
  StateType ElementaryReaction<CoeffType>::compute_forward_rate_coefficient
    ( const VectorStateType& /* molar_densities */,
      const KineticsConditions<StateType,VectorStateType>& conditions) const
  {
    antioch_assert_equal_to(1, Reaction<CoeffType>::_forward_rate.size());

    //k(T,[M]) = alpha(T)
    return (*this->_forward_rate[0])(conditions);
  }

  template<typename CoeffType>
  template<typename StateType, typename VectorStateType>
  inline
  void ElementaryReaction<CoeffType>::compute_forward_rate_coefficient_and_derivatives
    ( const VectorStateType& /* molar_densities */,
      const KineticsConditions<StateType,VectorStateType>& conditions,
      StateType& kfwd,
      StateType& dkfwd_dT,
      VectorStateType& dkfwd_dX) const
  {
    //dk_dT = dalpha_dT(T)
    this->_forward_rate[0]->compute_rate_and_derivative(conditions,kfwd,dkfwd_dT);

    //dk_dCi = 0.
    antioch_assert_equal_to(dkfwd_dX.size(),this->n_species());
    Antioch::set_zero(dkfwd_dX);

    return;
  }
  
} // namespace Antioch

#endif // ANTIOCH_ELEMENTARY_REACTION_H