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documented reactions
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@alexjamesgarza
alexjamesgarza committed Apr 27, 2024
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77 changes: 77 additions & 0 deletions src/acom_music_box/music_box_reaction.py
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Expand Up @@ -9,6 +9,7 @@ class Reaction:
reaction_type (str): The type of the reaction.
reactants (List[Reactant]): A list of Reactant instances representing the reactants. Default is an empty list.
products (List[Product]): A list of Product instances representing the products. Default is an empty list.
scaling_factor (float, optional): A scaling factor for the reaction rate. Defaults to None.
"""

def __init__(self, name=None, reaction_type=None, reactants=None, products=None, scaling_factor=None):
Expand All @@ -20,6 +21,7 @@ def __init__(self, name=None, reaction_type=None, reactants=None, products=None,
reaction_type (str): The type of the reaction.
reactants (List[Reactant]): A list of Reactant instances representing the reactants. Default is an empty list.
products (List[Product]): A list of Product instances representing the products. Default is an empty list.
scaling_factor (float, optional): A scaling factor for the reaction rate. Defaults to None.
"""
self.name = name
self.reaction_type = reaction_type
Expand All @@ -46,7 +48,27 @@ def add_product(self, product):
self.products.append(product)

class Branched(Reaction):

def __init__(self, name=None, reaction_type=None, reactants=None, alkoxy_products=None, nitrate_products=None, X=None, Y=None, a0=None, n=None):
"""
Initializes an instance of the Branched class.
This method initializes an instance of the Branched class with optional parameters for name,
reaction type, reactants, alkoxy products, nitrate products, X, Y, a0, and n. If these parameters
are not provided, they will be set to None.
Args:
name (str, optional): The name of the reaction. Defaults to None.
reaction_type (str, optional): The type of the reaction. Defaults to None.
reactants (list, optional): A list of reactants involved in the reaction. Defaults to None.
alkoxy_products (list, optional): A list of alkoxy products produced by the reaction. Defaults to None.
nitrate_products (list, optional): A list of nitrate products produced by the reaction. Defaults to None.
X (float, optional): A parameter related to the reaction. Defaults to None.
Y (float, optional): A parameter related to the reaction. Defaults to None.
a0 (float, optional): A parameter related to the reaction. Defaults to None.
n (float, optional): A parameter related to the reaction. Defaults to None.
"""

super().__init__(name, reaction_type, reactants, alkoxy_products + nitrate_products)
self.X = X
self.Y = Y
Expand All @@ -57,6 +79,24 @@ def __init__(self, name=None, reaction_type=None, reactants=None, alkoxy_product

class Arrhenius(Reaction):
def __init__(self, name=None, reaction_type=None, reactants=None, products=None, A=None, B=None, D=None, E=None, Ea=None):
"""
Initializes an instance of the Arrhenius class.
This method initializes an instance of the Arrhenius class with optional parameters for name,
reaction type, reactants, products, and Arrhenius parameters A, B, D, E, Ea. If these parameters
are not provided, they will be set to None.
Args:
name (str, optional): The name of the reaction. Defaults to None.
reaction_type (str, optional): The type of the reaction. Defaults to None.
reactants (list, optional): A list of reactants involved in the reaction. Defaults to None.
products (list, optional): A list of products produced by the reaction. Defaults to None.
A (float, optional): The pre-exponential factor in the Arrhenius equation. Defaults to None.
B (float, optional): The temperature exponent in the Arrhenius equation. Defaults to None.
D (float, optional): A parameter in the Arrhenius equation. Defaults to None.
E (float, optional): A parameter in the Arrhenius equation. Defaults to None.
Ea (float, optional): The activation energy in the Arrhenius equation. Defaults to None.
"""
super().__init__(name, reaction_type, reactants, products)
self.A = A
self.B = B
Expand All @@ -66,13 +106,50 @@ def __init__(self, name=None, reaction_type=None, reactants=None, products=None,

class Tunneling(Reaction):
def __init__(self, name=None, reaction_type=None, reactants=None, products=None, A=None, B=None, C=None):
"""
Initializes an instance of the Tunneling class.
This method initializes an instance of the Tunneling class with optional parameters for name,
reaction type, reactants, products, and Tunneling parameters A, B, C. If these parameters
are not provided, they will be set to None.
Args:
name (str, optional): The name of the reaction. Defaults to None.
reaction_type (str, optional): The type of the reaction. Defaults to None.
reactants (list, optional): A list of reactants involved in the reaction. Defaults to None.
products (list, optional): A list of products produced by the reaction. Defaults to None.
A (float, optional): A parameter related to the reaction. Defaults to None.
B (float, optional): A parameter related to the reaction. Defaults to None.
C (float, optional): A parameter related to the reaction. Defaults to None.
"""
super().__init__(name, reaction_type, reactants, products)
self.A = A
self.B = B
self.C = C

class Troe_Ternary(Reaction):
def __init__(self, name=None, reaction_type=None, reactants=None, products=None, k0_A=None, k0_B=None, k0_C=None, kinf_A=None, kinf_B=None, kinf_C=None, Fc=None, N=None):
"""
Initializes an instance of the Troe_Ternary class.
This method initializes an instance of the Troe_Ternary class with optional parameters for name,
reaction type, reactants, products, and Troe_Ternary parameters k0_A, k0_B, k0_C, kinf_A, kinf_B,
kinf_C, Fc, N. If these parameters are not provided, they will be set to None.
Args:
name (str, optional): The name of the reaction. Defaults to None.
reaction_type (str, optional): The type of the reaction. Defaults to None.
reactants (list, optional): A list of reactants involved in the reaction. Defaults to None.
products (list, optional): A list of products produced by the reaction. Defaults to None.
k0_A (float, optional): A parameter related to the reaction. Defaults to None.
k0_B (float, optional): A parameter related to the reaction. Defaults to None.
k0_C (float, optional): A parameter related to the reaction. Defaults to None.
kinf_A (float, optional): A parameter related to the reaction. Defaults to None.
kinf_B (float, optional): A parameter related to the reaction. Defaults to None.
kinf_C (float, optional): A parameter related to the reaction. Defaults to None.
Fc (float, optional): A parameter related to the reaction. Defaults to None.
N (float, optional): A parameter related to the reaction. Defaults to None.
"""
super().__init__(name, reaction_type, reactants, products)
self.k0_A = k0_A
self.k0_B = k0_B
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