uclchem.makerates.species#

Module Contents#

Classes#

Species

Species is a class that holds all the information about an individual species in the

Functions#

is_number(→ bool)

Try to convert input to a float, if it succeeds, return True.

Attributes#

`elementList`
`elementMass`
`symbols`

class uclchem.makerates.species.Species(inputRow)[source]#

Species is a class that holds all the information about an individual species in the network. It also has convenience functions to check whether the species is a gas or grain species and to help compare between species.

A class representing chemical species, it reads in rows which are formatted as follows: NAME,MASS,BINDING ENERGY,SOLID FRACTION,MONO FRACTION,VOLCANO FRACTION,ENTHALPY :param inputRow: :type inputRow: list

add_default_freeze() → None[source]#: Adds a defalt freezeout, which is freezing out to the species itself, but with no ionization.

find_constituents(quiet=False)[source]#: Loop through the species’ name and work out what its consituent atoms are. Then calculate mass and alert user if it doesn’t match input mass.

get_charge() → int[source]#

Get the charge of the chemical species in e. Positive integer indicates positive ion, negative indicates negative ion. Assumes species are at most charged +1 or -1.

Returns:: The charge of the species
Return type:: int

get_desorb_products() → list[str][source]#

Obtain the desorbtion products of ice species

Returns:: The desorption products
Return type:: list[str]

get_freeze_alpha(product_list: list[str]) → float[source]#

Obtain the freeze out ratio of a species for a certain reaction

Parameters:: product_list (list[str]) – For a specific reaction, get the freezeout ratio
Returns:: The freezeout ratio
Return type:: float

get_freeze_products() → dict[list[str], float][source]#

Obtain the product to which the species freeze out

Returns:: Reactions and their respective freeze out ratios.
Return type:: dict[str, float]
Yields:: Iterator[dict[str, float]] – Iterator that returns all of the freeze out reactions with ratios

get_freeze_products_list() → list[list[str]][source]#

Returns all the freeze products without their ratios

Returns:: List of freeze products
Return type:: list[list[str]]

get_mass() → int[source]#

Get the molecular mass of the chemical species

Returns:: The molecular mass
Return type:: int

get_n_atoms() → int[source]#

Obtain the number of atoms in the molecule

Returns:: The number of atoms
Return type:: int

get_name() → str[source]#

Get the name of the chemical species.

Returns:: The name
Return type:: str

is_bulk_species() → bool[source]#

Checks if the species is in the bulk

Returns:: True if a bulk species
Return type:: bool

is_grain_species() → bool[source]#

Return whether the species is a species on the grain

Returns:: True if it is a grain species.
Return type:: bool

is_ice_species() → bool[source]#

Return whether the species is a species on the grain

Returns:: True if it is an ice species.
Return type:: bool

is_ion() → bool[source]#

Checks if the species is ionized, either postively or negatively.

Returns:: True if it is an ionized
Return type:: bool

is_surface_species() → bool[source]#

Checks if the species is on the surface

Returns:: True if a surface species
Return type:: bool

set_desorb_products(new_desorbs: list[str]) → None[source]#

Set the desorption products for species on the surface or in the bulk. It is assumed that there is only one desorption pathway.

Parameters:: new_desorbs (list[str]) – The new desorption products

set_freeze_products(product_list: list[str], freeze_alpha: float) → None[source]#

Add the freeze products of the species, one species can have several freeze products.

Parameters:

product_list (list[str]) – The list of freeze out products
freeze_alpha (float) – The freeze out ratio.

It is called alpha, since it is derived from the alpha column in the UCLCHEM reaction format: uclchem/UCLCHEM

set_n_atoms(new_n_atoms: int) → None[source]#

Set the number of atoms

Parameters:: new_n_atoms (int) – The new number of atoms

to_UCL_format() → str[source]#

enthalpy[source]#

is_refractory = False[source]#

mass[source]#

monoFraction[source]#

n_atoms = 0[source]#

name[source]#

solidFraction[source]#

volcFraction[source]#

uclchem.makerates.species.is_number(s) → bool[source]#