Antioch::ChemicalSpecies< CoeffType > Class Template Reference

Class to encapsulate data for each chemical species. More...

#include <chemical_species.h>

Public Member Functions
	ChemicalSpecies (const std::string &name, const CoeffType mol_wght, const CoeffType h_form, const CoeffType n_tr_dofs, const int charge)
	Constrctor. More...
	ChemicalSpecies ()
	Default constructor. More...
	~ChemicalSpecies ()
	Destructor. More...
const std::string &	species () const
	Returns a descriptive name for this species. More...
CoeffType	molar_mass () const
	Returns the molar mass in (kg/mol) More...
CoeffType	gas_constant () const
	Returns the species ideal gas constant in [J/kg-K]. More...
CoeffType	formation_enthalpy () const
	Returns formation enthalpy in units of [J/kg]. More...
CoeffType	n_tr_dofs () const
	Returns number of translational degrees of freedom. More...
int	charge () const
	Returns electrical charge number. More...
bool	has_vibrational_modes () const
	Returns true if the chemical species has vibrational degrees. More...
unsigned int	n_vibrational_modes () const
	Returns true if the chemical species has vibrational degrees of freedom. More...
const std::vector< CoeffType > &	theta_v () const
	Characteristic vibrational temperature [K]. More...
const std::vector< unsigned int > &	ndg_v () const
	Degeneracies for each vibrational mode. More...
const std::vector< CoeffType > &	theta_e () const
	Characteristic electronic excitation temperatures [K]. More...
const std::vector< unsigned int > &	ndg_e () const
	Degeneracies for each electronic modes. More...
void	add_vibrational_data (const CoeffType theta_v, const CoeffType ndg_v)
	Supply vibrational data. More...
void	add_electronic_data (const CoeffType theta_e, const CoeffType ndg_e)
	Supply electronic data. More...
void	print (std::ostream &os=std::cout) const
	Formatted print. More...

Protected Attributes
const std::string	_name
	Name of chemical species. More...
const CoeffType	_mol_wght
	Molecular weight (or molar mass) in units of [kg/mol]. More...
const CoeffType	_R
	Gas constant in units of [J/kg-K]. More...
const CoeffType	_h_form
	Formation enthalpy in units of [J/kg]. More...
const CoeffType	_n_tr_dofs
	Number of translational degrees of freedom. More...
const int	_charge
	Electrical charge number. More...
std::vector< CoeffType >	_theta_v
	Characteristic vibrational temperature in units of [K]. More...
std::vector< unsigned int >	_ndg_v
	Degeneracies for each vibrational mode. More...
std::vector< CoeffType >	_theta_e
	Characteristic electronic temperature in units of [K]. More...
std::vector< unsigned int >	_ndg_e
	Degeneracies for each electronic mode. More...

Friends
std::ostream &	operator<< (std::ostream &os, const ChemicalSpecies< CoeffType > &species)
	Formatted print. More...

Detailed Description

template<typename CoeffType = double>
class Antioch::ChemicalSpecies< CoeffType >

Class to encapsulate data for each chemical species.

This class is designed to store information relevant to a chemical species. All the data stored is constant for each species, so we store const for each variable. The idea is that this will be placed inside ChemicalMixture, which will be a singleton. This is stolen from the FIN-S class SpeciesChemistry.

Definition at line 54 of file chemical_species.h.

Constructor & Destructor Documentation

template<typename CoeffType >

Antioch::ChemicalSpecies< CoeffType >::ChemicalSpecies ( const std::string &  name, const CoeffType  mol_wght, const CoeffType  h_form, const CoeffType  n_tr_dofs, const int  charge  )

inline

Constrctor.

Definition at line 268 of file chemical_species.h.

    : _name      (name),
      _mol_wght  (mol_wght),
      _R         (Constants::R_universal<CoeffType>()/mol_wght),
      _h_form    (h_form),
      _n_tr_dofs (n_tr_dofs),
      _charge    (charge)
  {
    return;
  }

template<typename CoeffType >

Antioch::ChemicalSpecies< CoeffType >::ChemicalSpecies ( )

inline

Default constructor.

This is technically required for any std::map value type (or operator[] breaks, at least). But, we never actually want to create a SpeciesChemistry implicitly, so we throw an error if this is ever used.

Definition at line 286 of file chemical_species.h.

References antioch_error.

    : _name("Err"), 
      _mol_wght(0), 
      _R(0),
      _h_form(0), 
      _n_tr_dofs(0), 
      _charge(0)
  {
    antioch_error();
    return;
  }

template<typename CoeffType >

Antioch::ChemicalSpecies< CoeffType >::~ChemicalSpecies ( )

inline

Destructor.

Definition at line 301 of file chemical_species.h.

  {
    return;
  }

Member Function Documentation

template<typename CoeffType >

void Antioch::ChemicalSpecies< CoeffType >::add_electronic_data ( const CoeffType  theta_e, const CoeffType  ndg_e  )

inline

Supply electronic data.

Definition at line 259 of file chemical_species.h.

  {
    _theta_e.push_back(theta_e);
    _ndg_e.push_back(ndg_e);
  }

template<typename CoeffType >

void Antioch::ChemicalSpecies< CoeffType >::add_vibrational_data ( const CoeffType  theta_v, const CoeffType  ndg_v  )

inline

Supply vibrational data.

Definition at line 250 of file chemical_species.h.

  {
    _theta_v.push_back(theta_v);
    _ndg_v.push_back(ndg_v);
  }

template<typename CoeffType >

int Antioch::ChemicalSpecies< CoeffType >::charge ( ) const

inline

Returns electrical charge number.

Definition at line 211 of file chemical_species.h.

Referenced by test_species().

  { return _charge; }

template<typename CoeffType >

CoeffType Antioch::ChemicalSpecies< CoeffType >::formation_enthalpy ( ) const

inline

Returns formation enthalpy in units of [J/kg].

Definition at line 201 of file chemical_species.h.

Referenced by Antioch::StatMechThermodynamics< CoeffType >::e_0(), and test_species().

  { return _h_form; }

template<typename CoeffType >

CoeffType Antioch::ChemicalSpecies< CoeffType >::gas_constant ( ) const

inline

Returns the species ideal gas constant in [J/kg-K].

where is the universal gas constant and is the species molar mass.

Definition at line 196 of file chemical_species.h.

Referenced by Antioch::StatMechThermodynamics< CoeffType >::cv_el(), Antioch::StatMechThermodynamics< CoeffType >::e_el(), Antioch::StatMechThermodynamics< CoeffType >::e_vib(), Antioch::StatMechThermodynamics< CoeffType >::h_tot(), and test_species().

  { return _R; }

template<typename CoeffType >

bool Antioch::ChemicalSpecies< CoeffType >::has_vibrational_modes ( ) const

inline

Returns true if the chemical species has vibrational degrees.

Definition at line 216 of file chemical_species.h.

  { return !_theta_v.empty(); }

template<typename CoeffType >

CoeffType Antioch::ChemicalSpecies< CoeffType >::molar_mass ( ) const

inline

Returns the molar mass in (kg/mol)

Definition at line 191 of file chemical_species.h.

Referenced by test_species().

  { return _mol_wght; }

template<typename CoeffType >

CoeffType Antioch::ChemicalSpecies< CoeffType >::n_tr_dofs ( ) const

inline

Returns number of translational degrees of freedom.

Definition at line 206 of file chemical_species.h.

Referenced by test_species().

  { return _n_tr_dofs; }

template<typename CoeffType >

unsigned int Antioch::ChemicalSpecies< CoeffType >::n_vibrational_modes ( ) const

inline

Returns true if the chemical species has vibrational degrees of freedom.

Definition at line 221 of file chemical_species.h.

References antioch_assert_equal_to.

  {
    antioch_assert_equal_to(_theta_v.size(), _ndg_v.size());
    return _theta_v.size();
  }

template<typename CoeffType >

const std::vector< unsigned int > & Antioch::ChemicalSpecies< CoeffType >::ndg_e ( ) const

inline

Degeneracies for each electronic modes.

Definition at line 244 of file chemical_species.h.

Referenced by Antioch::StatMechThermodynamics< CoeffType >::cv_el(), and Antioch::StatMechThermodynamics< CoeffType >::e_el().

  { return _ndg_e; }

template<typename CoeffType >

const std::vector< unsigned int > & Antioch::ChemicalSpecies< CoeffType >::ndg_v ( ) const

inline

Degeneracies for each vibrational mode.

Definition at line 234 of file chemical_species.h.

Referenced by Antioch::StatMechThermodynamics< CoeffType >::cv_vib_over_R(), and Antioch::StatMechThermodynamics< CoeffType >::e_vib().

  { return _ndg_v; }

template<typename CoeffType >

void Antioch::ChemicalSpecies< CoeffType >::print ( std::ostream &  os = std::cout ) const

inline

Formatted print.

Defaults to std::cout.

Definition at line 309 of file chemical_species.h.

  {
    os << " -----------------------------\n"
       << "| Species " << this->species() << '\n'
       << " -----------------------------\n"
       << std::scientific
       << "  Mol Wgt = " << this->molar_mass() << '\n'
       << "  R       = " << this->gas_constant()     << '\n'
       << "  h0      = " << this->formation_enthalpy() << '\n'
       << "  n_tr    = " << this->n_tr_dofs() << '\n'
       << "  charge  = " << this->charge() << '\n';

    for (unsigned int l=0; l<this->theta_v().size(); l++)
      os << "  theta_v_" << l << " = " << this->theta_v()[l]
         << ", ndg = " << this->ndg_v()[l] << "\n";
    
    for (unsigned int l=0; l<this->theta_e().size(); l++)
      os << "  theta_e_" << l << " = " << this->theta_e()[l]
         << ", ndg = " << this->ndg_e()[l] << "\n";
    
    os << '\n';
    
    return;
  }

template<typename CoeffType >

const std::string & Antioch::ChemicalSpecies< CoeffType >::species ( ) const

inline

Returns a descriptive name for this species.

Definition at line 186 of file chemical_species.h.

Referenced by test_species().

  { return _name; }

template<typename CoeffType >

const std::vector< CoeffType > & Antioch::ChemicalSpecies< CoeffType >::theta_e ( ) const

inline

Characteristic electronic excitation temperatures [K].

Definition at line 239 of file chemical_species.h.

Referenced by Antioch::StatMechThermodynamics< CoeffType >::cv_el(), and Antioch::StatMechThermodynamics< CoeffType >::e_el().

  { return _theta_e; }

template<typename CoeffType >

const std::vector< CoeffType > & Antioch::ChemicalSpecies< CoeffType >::theta_v ( ) const

inline

Characteristic vibrational temperature [K].

Definition at line 229 of file chemical_species.h.

Referenced by Antioch::StatMechThermodynamics< CoeffType >::cv_vib_over_R(), and Antioch::StatMechThermodynamics< CoeffType >::e_vib().

  { return _theta_v; }

Friends And Related Function Documentation

template<typename CoeffType = double>

std::ostream& operator<< ( std::ostream &  os, const ChemicalSpecies< CoeffType > &  species  )

friend

Formatted print.

Allows you to do std::cout << object << std::endl;

Definition at line 136 of file chemical_species.h.

    {
      species.print(os);
      return os;
    }

Member Data Documentation

template<typename CoeffType = double>

const int Antioch::ChemicalSpecies< CoeffType >::_charge

protected

Electrical charge number.

Definition at line 161 of file chemical_species.h.

template<typename CoeffType = double>

const CoeffType Antioch::ChemicalSpecies< CoeffType >::_h_form

protected

Formation enthalpy in units of [J/kg].

Definition at line 155 of file chemical_species.h.

template<typename CoeffType = double>

const CoeffType Antioch::ChemicalSpecies< CoeffType >::_mol_wght

protected

Molecular weight (or molar mass) in units of [kg/mol].

Definition at line 149 of file chemical_species.h.

template<typename CoeffType = double>

const CoeffType Antioch::ChemicalSpecies< CoeffType >::_n_tr_dofs

protected

Number of translational degrees of freedom.

Definition at line 158 of file chemical_species.h.

template<typename CoeffType = double>

const std::string Antioch::ChemicalSpecies< CoeffType >::_name

protected

Name of chemical species.

Definition at line 146 of file chemical_species.h.

template<typename CoeffType = double>

std::vector<unsigned int> Antioch::ChemicalSpecies< CoeffType >::_ndg_e

protected

Degeneracies for each electronic mode.

Definition at line 173 of file chemical_species.h.

template<typename CoeffType = double>

std::vector<unsigned int> Antioch::ChemicalSpecies< CoeffType >::_ndg_v

protected

Degeneracies for each vibrational mode.

Definition at line 167 of file chemical_species.h.

template<typename CoeffType = double>

const CoeffType Antioch::ChemicalSpecies< CoeffType >::_R

protected

Gas constant in units of [J/kg-K].

Definition at line 152 of file chemical_species.h.

template<typename CoeffType = double>

std::vector<CoeffType> Antioch::ChemicalSpecies< CoeffType >::_theta_e

protected

Characteristic electronic temperature in units of [K].

Definition at line 170 of file chemical_species.h.

template<typename CoeffType = double>

std::vector<CoeffType> Antioch::ChemicalSpecies< CoeffType >::_theta_v

protected

Characteristic vibrational temperature in units of [K].

Definition at line 164 of file chemical_species.h.

---

The documentation for this class was generated from the following file:

• src/core/include/antioch/chemical_species.h