molecule Class Reference

#include <mole.h>

Public Types
typedef map< const shared_ptr < chem_nuclide >, int, element_pointer_value_less >	nNucsMap

Public Member Functions
bool	isIsotopicTotalSpecies () const
int	n_nuclei (void) const
int	nElement (int nelem)
bool	isMonatomic (void) const
bool	isMolecule () const
class molezone *	local (void) const
chem_nuclide *	heavyAtom (void)
int	compare (const molecule &mol2) const

Public Attributes
string	parentLabel
int	parentIndex
bool	isEnabled
string	label
nNucsMap	nNuclide
int	charge
bool	lgExcit
bool	lgGas_Phase
realnum	form_enthalpy
realnum	mole_mass
enum mole_state	state
int	index
int	groupnum
int	n_react

Member Typedef Documentation

typedef map<const shared_ptr<chem_nuclide>, int, element_pointer_value_less> molecule::nNucsMap

Member Function Documentation

int molecule::compare ( const molecule &  mol2 ) const

inline

References ASSERT, label, and nNuclide.

chem_nuclide* molecule::heavyAtom ( void  )

inline

References nNuclide, and null_nuclide.

bool molecule::isIsotopicTotalSpecies ( ) const

inline

References parentLabel.

bool molecule::isMolecule ( ) const

inline

isMolecule – Tell if a species is a molecule, that is, if it is composed of more than one nuclei.

Returns

true, if one nucleus in species; false, otherwise

References nNuclide.

Referenced by isMolecule(), and isSpecies().

bool molecule::isMonatomic ( void  ) const

inline

isMonatomic – Tell if a species is composed of only one atom

Returns

true, if one nucleus in species; false, otherwisetotal number of nuclei

References nNuclide.

Referenced by t_mole_local::dissoc_rate(), isSpecies(), and mole_make_list().

molezone * molecule::local ( void  ) const

inline

number of reactions that involve this molecule

References index, null_molezone, and t_mole_local::species.

Referenced by CoolHeatError().

int molecule::n_nuclei ( void  ) const

inline

Solid or gas phase? total number of nuclei

References nNuclide.

int molecule::nElement ( int  nelem )

inline

References nNuclide.

Member Data Documentation

int molecule::charge

number of each nuclide in molecule

Referenced by t_mole_global::make_species(), mole_eval_sources(), and mole_make_list().

realnum molecule::form_enthalpy

Referenced by t_mole_local::chem_heat(), and mole_partition_function().

int molecule::groupnum

int molecule::index

Referenced by t_mole_local::chem_heat(), t_mole_local::dissoc_rate(), t_mole_local::findrate(), findspecieslocal(), findspecieslocal_validate(), diatomics::H2_LevelPops(), diatomics::H2_PunchDo(), diatomics::init(), iso_allocate(), lgNetEdenSrcSmall(), local(), t_mole_global::make_species(), mole_dominant_rates(), mole_eval_balance(), mole_eval_sources(), mole_print_species_reactions(), mole_save(), plot_sparsity(), prt_smooth_predictions(), radius_increment(), SaveDo(), t_mole_local::sink_rate(), t_mole_local::source_rate_tot(), species_gasphase_density(), and states_nelemfill().

bool molecule::isEnabled

Referenced by parse_reaction().

string molecule::label

Referenced by compare(), diatomics::H2_ReadEnergies(), isMolecule(), isSpecies(), genericState::label(), lgDifferByExcitation(), mole_partition_function(), and mole_print_species_reactions().

bool molecule::lgExcit

Charge on species/number of e- liberated by formation

bool molecule::lgGas_Phase

Is species excited (e.g. H2*)

Referenced by mole_make_list().

realnum molecule::mole_mass

formation enthalpy for the molecule (at 0K), in units of KJ/mol

Referenced by diatomics::init(), t_mole_global::make_species(), and mole_partition_function().

int molecule::n_react

nNucsMap molecule::nNuclide

name

Referenced by compare(), t_mole_local::dissoc_rate(), heavyAtom(), isMolecule(), isMonatomic(), mole_eval_sources(), mole_make_list(), n_nuclei(), and nElement().

int molecule::parentIndex

string molecule::parentLabel

Referenced by isIsotopicTotalSpecies(), and newspecies().

enum mole_state molecule::state

Mass of molecule

Referenced by isactive(), and ispassive().

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

• mole.h