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

#include <transport_species.h>

Public Member Functions
	TransportSpecies (const Species name, const CoeffType LJ_depth, const CoeffType LJ_diameter, const CoeffType dipole_moment, const CoeffType polarizability, const CoeffType rot_relax, const CoeffType mass)
	Constructor. More...

	TransportSpecies ()
	Default constructor. More...

	~TransportSpecies ()
	Destructor. More...

Species	species () const
	returns a descriptive name for this species. More...

CoeffType	LJ_depth () const
	returns the Lennard-Jones depth in (K), this is $\frac{\epsilon}{\mathrm{k_B}}$ . More...

CoeffType	LJ_diameter () const
	returns the Lennard-Jones diameter in (Angström). More...

LennardJonesPotential < CoeffType > &	LJ () const
	return Lennard-Jones potential More...

CoeffType	dipole_moment () const
	returns dipole moment in units of [D] More...

CoeffType	polarizability () const
	Returns polarizability in units of [Angström^3]. More...

CoeffType	rotational_relaxation () const
	Returns rotational relaxation collision number at 298 K, no unit. More...

CoeffType	M () const
	Returns molecular mass in kg. More...

bool	polar () const
	boolean testing polarity More...

void	print (std::ostream &os=std::cout) const
	Formatted print. More...

Protected Attributes
const Species	_name
	chemical species More...

LennardJonesPotential< CoeffType >	_LJ
	Lennard-Jones potential. More...

CoeffType	_dipole_moment
	Dipole moment in units of [D]. More...

CoeffType	_polarizability
	Polarizability in units of [Angström^3]. More...

CoeffType	_rotational_relaxation
	Rotational relaxation. More...

CoeffType	_mass
	molar mass in kg/mol More...

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

Detailed Description

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

Class to encapsulate data relevant for transport for each chemical species.

This class is designed to store information relevant to the transport of 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 TransportMixture, which will be a singleton, dependant of ChemicalMixture.

Definition at line 58 of file transport_species.h.

Constructor & Destructor Documentation

template<typename CoeffType >

Antioch::TransportSpecies< CoeffType >::TransportSpecies	(	const Species	name,
		const CoeffType	LJ_depth,
		const CoeffType	LJ_diameter,
		const CoeffType	dipole_moment,
		const CoeffType	polarizability,
		const CoeffType	rot_relax,
		const CoeffType	mass
	)

inline

Constructor.

Definition at line 207 of file transport_species.h.

     : _name                  (name),
       _LJ                    (LJ_depth,LJ_diameter),
       _dipole_moment         (dipole_moment),
       _polarizability        (polarizability),
       _rotational_relaxation (rotational_relaxation),
       _mass                  (mass)
   {
     return;
   }

template<typename CoeffType >

Antioch::TransportSpecies< CoeffType >::TransportSpecies ( )

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 227 of file transport_species.h.

References antioch_error.

     : _name(-1), 
       _LJ(0.,0.),
       _polarizability(0.),
       _rotational_relaxation(0.)
   {
     antioch_error();
     return;
   }

template<typename CoeffType >

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

inline

Destructor.

Definition at line 240 of file transport_species.h.

   {
     return;
   }

Member Function Documentation

template<typename CoeffType >

CoeffType Antioch::TransportSpecies< CoeffType >::dipole_moment ( ) const

inline

returns dipole moment in units of [D]

Definition at line 180 of file transport_species.h.

181 { return _dipole_moment; }

Antioch::TransportSpecies::_dipole_moment

CoeffType _dipole_moment

Dipole moment in units of [D].

Definition: transport_species.h:136

template<typename CoeffType >

LennardJonesPotential< CoeffType > & Antioch::TransportSpecies< CoeffType >::LJ ( ) const

inline

return Lennard-Jones potential

Definition at line 173 of file transport_species.h.

   {
     return _LJ;
   }

template<typename CoeffType >

CoeffType Antioch::TransportSpecies< CoeffType >::LJ_depth ( ) const

inline

returns the Lennard-Jones depth in (K), this is $\frac{\epsilon}{\mathrm{k_B}}$ .

Definition at line 163 of file transport_species.h.

164 { return _LJ.depth(); }

Antioch::TransportSpecies::_LJ

LennardJonesPotential< CoeffType > _LJ

Lennard-Jones potential.

Definition: transport_species.h:133

template<typename CoeffType >

CoeffType Antioch::TransportSpecies< CoeffType >::LJ_diameter ( ) const

inline

returns the Lennard-Jones diameter in (Angström).

Definition at line 168 of file transport_species.h.

169 { return _LJ.diameter(); }

Antioch::TransportSpecies::_LJ

LennardJonesPotential< CoeffType > _LJ

Lennard-Jones potential.

Definition: transport_species.h:133

template<typename CoeffType >

CoeffType Antioch::TransportSpecies< CoeffType >::M ( ) const

inline

Returns molecular mass in kg.

Definition at line 195 of file transport_species.h.

196 { return _mass; }

Antioch::TransportSpecies::_mass

CoeffType _mass

molar mass in kg/mol

Definition: transport_species.h:145

template<typename CoeffType >

bool Antioch::TransportSpecies< CoeffType >::polar ( ) const

inline

boolean testing polarity

Definition at line 200 of file transport_species.h.

   {
      return (_dipole_moment > std::numeric_limits<CoeffType>::epsilon());
   }

template<typename CoeffType >

CoeffType Antioch::TransportSpecies< CoeffType >::polarizability ( ) const

inline

Returns polarizability in units of [Angström^3].

Definition at line 185 of file transport_species.h.

186 { return _polarizability; }

Antioch::TransportSpecies::_polarizability

CoeffType _polarizability

Polarizability in units of [Angström^3].

Definition: transport_species.h:139

template<typename CoeffType >

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

inline

Formatted print.

Defaults to std::cout.

Definition at line 248 of file transport_species.h.

   {
     os << " -----------------------------\n"
        << "| Species enum " << this->species() << '\n'
        << "| Transport data "             << '\n'
        << " -----------------------------\n"
        << std::scientific
        << "  LJ depth       = " << this->LJ_depth()              << '\n'
        << "  LJ diameter    = " << this->LJ_diameter()           << '\n'
        << "  polarizability = " << this->polarizability()        << '\n'
        << "  rot relax      = " << this->rotational_relaxation() << '\n';
 
     os << '\n';
     
     return;
   }

template<typename CoeffType >

CoeffType Antioch::TransportSpecies< CoeffType >::rotational_relaxation ( ) const

inline

Returns rotational relaxation collision number at 298 K, no unit.

Definition at line 190 of file transport_species.h.

191 { return _rotational_relaxation; }

Antioch::TransportSpecies::_rotational_relaxation

CoeffType _rotational_relaxation

Rotational relaxation.

Definition: transport_species.h:142

template<typename CoeffType >

Species Antioch::TransportSpecies< CoeffType >::species ( ) const

inline

returns a descriptive name for this species.

Definition at line 158 of file transport_species.h.

159 { return _name; }

Antioch::TransportSpecies::_name

const Species _name

chemical species

Definition: transport_species.h:130

Friends And Related Function Documentation

template<typename CoeffType = double>

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

friend

Formatted print.

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

Definition at line 120 of file transport_species.h.

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

Member Data Documentation

template<typename CoeffType = double>

CoeffType Antioch::TransportSpecies< CoeffType >::_dipole_moment

protected

Dipole moment in units of [D].

Definition at line 136 of file transport_species.h.

template<typename CoeffType = double>

LennardJonesPotential<CoeffType> Antioch::TransportSpecies< CoeffType >::_LJ

protected

Lennard-Jones potential.

Definition at line 133 of file transport_species.h.

template<typename CoeffType = double>

CoeffType Antioch::TransportSpecies< CoeffType >::_mass

protected

molar mass in kg/mol

Definition at line 145 of file transport_species.h.

template<typename CoeffType = double>

const Species Antioch::TransportSpecies< CoeffType >::_name

protected

chemical species

Definition at line 130 of file transport_species.h.

template<typename CoeffType = double>

CoeffType Antioch::TransportSpecies< CoeffType >::_polarizability

protected

Polarizability in units of [Angström^3].

Definition at line 139 of file transport_species.h.

template<typename CoeffType = double>

CoeffType Antioch::TransportSpecies< CoeffType >::_rotational_relaxation

protected

Rotational relaxation.

Definition at line 142 of file transport_species.h.

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

src/transport/include/antioch/transport_species.h

Public Member Functions

Protected Attributes

Friends

Detailed Description

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

Constructor & Destructor Documentation

Member Function Documentation

Friends And Related Function Documentation

Member Data Documentation

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