molecule Class Reference

#include <mole.h>

Collaboration diagram for molecule:
[legend]

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_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

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.

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]

Solid or gas phase? total number of nuclei

Definition at line 147 of file mole.h.

References nAtom.


Field Documentation

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().

Definition at line 169 of file mole.h.

Definition at line 139 of file mole.h.

Referenced by parse_reaction().

Charge on species/number of e- liberated by formation

Definition at line 145 of file mole.h.

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().

Definition at line 138 of file mole.h.

Definition at line 137 of file mole.h.

Referenced by newspecies().

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:
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