#include <mole.h>
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 |
Definition at line 132 of file mole.h.
typedef map<const count_ptr<chem_atom>, int, element_pointer_value_less> molecule::nAtomsMap |
int molecule::compare | ( | const molecule & | mol2 | ) | const [inline] |
chem_atom* molecule::heavyAtom | ( | void | ) | [inline] |
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(), and mole_make_list().
int molecule::n_nuclei | ( | void | ) | const [inline] |
int molecule::charge |
number of each element in molecule
Definition at line 144 of file mole.h.
Referenced by t_mole_global::make_species(), mole_eval_sources(), and mole_make_list().
Definition at line 164 of file mole.h.
Referenced by t_mole_local::chem_heat(), and mole_partition_function().
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(), lgNetEdenSrcSmall(), t_mole_global::make_species(), 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 parse_reaction().
string molecule::label |
Definition at line 142 of file mole.h.
Referenced by compare(), lgDifferByExcitation(), mole_dominant_rates(), mole_partition_function(), mole_print_species_reactions(), newton_step(), SaveSpecies(), and SaveSpeciesOne().
bool molecule::lgExcit |
Is species excited (e.g. H2*)
Definition at line 146 of file mole.h.
Referenced by mole_make_list().
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(), and mole_partition_function().
name
Definition at line 143 of file mole.h.
Referenced by compare(), t_mole_local::dissoc_rate(), funjac(), grouped_elems(), heavyAtom(), isMonatomic(), mole_eval_sources(), mole_make_list(), and n_nuclei().
string molecule::parentLabel |
Definition at line 137 of file mole.h.
Referenced by newspecies().