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molecule Class Reference

#include <mole.h>

Collaboration diagram for molecule:

Public Types

typedef map< const count_ptr< chem_atom >, int, element_pointer_value_lessnAtomsMap

Public Member Functions

int n_nuclei (void) const
bool isMonatomic (void) const
chem_atomheavyAtom (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

◆ nAtomsMap

Definition at line 135 of file mole.h.

Member Function Documentation

◆ compare()

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

Definition at line 183 of file mole.h.

References ASSERT, label, and nAtom.

◆ heavyAtom()

chem_atom * molecule::heavyAtom ( void )
inline

Definition at line 171 of file mole.h.

References nAtom, and null_atom.

◆ isMonatomic()

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().

◆ n_nuclei()

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.

Field Documentation

◆ charge

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().

◆ form_enthalpy

realnum molecule::form_enthalpy

Definition at line 164 of file mole.h.

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

◆ groupnum

int molecule::groupnum

Definition at line 169 of file mole.h.

◆ index

◆ isEnabled

bool molecule::isEnabled

Definition at line 139 of file mole.h.

Referenced by parse_reaction().

◆ label

◆ lgExcit

bool molecule::lgExcit

Charge on species/number of e- liberated by formation

Definition at line 145 of file mole.h.

◆ lgGas_Phase

bool molecule::lgGas_Phase

Is species excited (e.g. H2*)

Definition at line 146 of file mole.h.

Referenced by mole_make_list().

◆ mole_mass

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 t_mole_global::make_species(), and mole_partition_function().

◆ nAtom

nAtomsMap molecule::nAtom

◆ parentIndex

int molecule::parentIndex

Definition at line 138 of file mole.h.

◆ parentLabel

string molecule::parentLabel

Definition at line 137 of file mole.h.

Referenced by newspecies().

◆ state

enum mole_state molecule::state

Mass of molecule

Definition at line 168 of file mole.h.

Referenced by isactive(), and ispassive().


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