molecule Class Reference

#include <mole.h>

Collaboration diagram for molecule:

Public Types
typedef map< const count_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
class molezone *	local (void) const
chem_nuclide *	heavyAtom (void)
int	compare (const molecule &mol2) const

Data Fields
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

Detailed Description

Definition at line 142 of file mole.h.

Member Typedef Documentation

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

Definition at line 145 of file mole.h.

Member Function Documentation

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

inline

Definition at line 211 of file mole.h.

References ASSERT, label, and nNuclide.

chem_nuclide* molecule::heavyAtom ( void  )

inline

Definition at line 199 of file mole.h.

References nNuclide, and null_nuclide.

bool molecule::isIsotopicTotalSpecies ( ) const

inline

Definition at line 148 of file mole.h.

References parentLabel.

bool molecule::isMonatomic ( void  ) const

inline

total number of nuclei

Definition at line 182 of file mole.h.

References nNuclide.

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

molezone * molecule::local ( void  ) const

inline

number of reactions that involve this molecule

Definition at line 482 of file mole.h.

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

Definition at line 161 of file mole.h.

References nNuclide.

Referenced by newspecies().

int molecule::nElement ( int  nelem )

inline

Definition at line 171 of file mole.h.

References nNuclide.

Field Documentation

int molecule::charge

number of each nuclide in molecule

Definition at line 158 of file mole.h.

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

realnum molecule::form_enthalpy

Definition at line 189 of file mole.h.

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

int molecule::groupnum

Definition at line 194 of file mole.h.

Referenced by newspecies(), and register_reaction_vectors().

int molecule::index

Definition at line 194 of file mole.h.

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_cmp_num_in_out_reactions(), 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(), and states_nelemfill().

bool molecule::isEnabled

Definition at line 153 of file mole.h.

Referenced by newspecies(), and parse_reaction().

string molecule::label

Definition at line 156 of file mole.h.

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

bool molecule::lgExcit

Charge on species/number of e- liberated by formation

Definition at line 159 of file mole.h.

Referenced by newspecies().

bool molecule::lgGas_Phase

Is species excited (e.g. H2*)

Definition at line 160 of file mole.h.

Referenced by mole_make_list(), and newspecies().

realnum molecule::mole_mass

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

Definition at line 190 of file mole.h.

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

int molecule::n_react

Definition at line 195 of file mole.h.

Referenced by newspecies(), and parse_reaction().

nNucsMap molecule::nNuclide

name

Definition at line 157 of file mole.h.

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

int molecule::parentIndex

Definition at line 152 of file mole.h.

string molecule::parentLabel

Definition at line 147 of file mole.h.

Referenced by isIsotopicTotalSpecies(), and newspecies().

enum mole_state molecule::state

Mass of molecule

Definition at line 193 of file mole.h.

Referenced by isactive(), ispassive(), and newspecies().

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

• mole.h