PourPy.reactant
Created on Sun May 14 10:57:37 2023
@author: anjakorber
Classes
Reactant class that defines an ion, compound or electron including all required thermodynamic and molecular parameters. |
Module Contents
- class PourPy.reactant.Reactant(formula, state, dGf, dHf, Sm, elements)
Reactant class that defines an ion, compound or electron including all required thermodynamic and molecular parameters.
- formula
- state
- charge = 0
- atoms = 0
- MW = 0.0
- dGf
- dHf
- Sm
- __str__()
- initialize()
Initialize additional properties of the Reactant.
- Returns:
None
- Return type:
None
- _get_formula(formula)
Validate and returns user-input chemical formula of the reactant.
- Parameters:
formula – The chemical formula to validate.
- Returns:
Validated chemical formula.
- _get_state(state)
Validates and returns the user-input physical state of the reactant.
- Parameters:
state – The physical state to validate.
- Returns:
Validated physical state.
- _get_charge()
Validates and returns the user-input charge of the reactant.
- Returns:
The charge of the reactant, 0 if not present.
- _get_atoms(elements)
Retrieves a dictionary of atoms in the reactant.
- Returns:
A dictionary containing atom symbols as keys and their counts as values.
- _get_molecular_weight(elements)
Calculates the molecular weight of the reactant.
- Returns:
The molecular weight of the reactant in grams per mole.
- _get_super_string(x)
Converts numeric characters in the formula of the reactant to Unicode superscript characters.
- Parameters:
x – The input string to convert.
- Returns:
The input string with numeric characters replaced by super-script characters.
- _get_sub_string(x)
Converts numeric characters in the formula of the reactant to Unicode subscript characters.
- Parameters:
x – The input string to convert.
- Returns:
The input string with numeric characters replaced by sub-script characters.
- _get_reactant_string()
Creates a formatted string representing the reactant formula.
- Returns:
Formatted string representation of the reactant, including subscripts for number of atoms and superscripts for charge.