molecule Class Reference

#include <mole.h>

Collaboration diagram for molecule:

Public Types
typedef map< const count_ptr < chem_atom >, int, element_pointer_value_less >	nAtomsMap

Public Member Functions
int	n_nuclei (void) const
bool	isMonatomic (void) const
chem_atom *	heavyAtom (void)
int	compare (const molecule &mol2) const

Data Fields
string	parentLabel
int	parentIndex
bool	isEnabled
string	label
nAtomsMap	nAtom
int	charge
bool	lgExcit
bool	lgGas_Phase
realnum	form_enthalpy
realnum	mole_mass
enum mole_state	state
int	index
int	groupnum

Detailed Description

Definition at line 132 of file mole.h.

Member Typedef Documentation

typedef map<const count_ptr<chem_atom>, int, element_pointer_value_less> molecule::nAtomsMap

Definition at line 135 of file mole.h.

Member Function Documentation

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

inline

Definition at line 183 of file mole.h.

References ASSERT, label, and nAtom.

chem_atom* molecule::heavyAtom ( void  )

inline

Definition at line 171 of file mole.h.

References nAtom, and null_atom.

bool molecule::isMonatomic ( void  ) const

inline

total number of nuclei

Definition at line 157 of file mole.h.

References nAtom.

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

int molecule::n_nuclei ( void  ) const

inline

Solid or gas phase? total number of nuclei

Definition at line 147 of file mole.h.

References nAtom.

Referenced by newspecies().

Field Documentation

int molecule::charge

number of each element in molecule

Definition at line 144 of file mole.h.

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

realnum molecule::form_enthalpy

Definition at line 164 of file mole.h.

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

int molecule::groupnum

Definition at line 169 of file mole.h.

Referenced by newspecies(), and register_reaction_vectors().

int molecule::index

Definition at line 169 of file mole.h.

Referenced by t_mole_local::chem_heat(), t_mole_local::dissoc_rate(), t_mole_local::findrate(), funjac(), diatomics::H2_LevelPops(), diatomics::init(), iso_allocate(), lgNetEdenSrcSmall(), 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_punch(), plot_sparsity(), prt_smooth_predictions(), radius_increment(), SaveDo(), SaveSpecies(), GroupMap::setup(), t_mole_local::sink_rate(), t_mole_local::source_rate_tot(), states_nelemfill(), and GroupMap::updateMolecules().

bool molecule::isEnabled

Definition at line 139 of file mole.h.

Referenced by newspecies(), and parse_reaction().

string molecule::label

Definition at line 142 of file mole.h.

Referenced by canonicalize_reaction(), compare(), lgDifferByExcitation(), mole_dominant_rates(), mole_partition_function(), mole_print_species_reactions(), newspecies(), newton_step(), SaveSpecies(), and SaveSpeciesOne().

bool molecule::lgExcit

Charge on species/number of e- liberated by formation

Definition at line 145 of file mole.h.

Referenced by newspecies().

bool molecule::lgGas_Phase

Is species excited (e.g. H2*)

Definition at line 146 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 165 of file mole.h.

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

nAtomsMap molecule::nAtom

name

Definition at line 143 of file mole.h.

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

int molecule::parentIndex

Definition at line 138 of file mole.h.

string molecule::parentLabel

Definition at line 137 of file mole.h.

Referenced by newspecies().

enum mole_state molecule::state

Mass of molecule

Definition at line 168 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:

• /home/iurt/rpmbuild/BUILD/c13.01/source/mole.h