def __init__(self, parameter_values=None):
Model.__init__(self, name="lotka_volterra")
self.volume = 1
## Parameters
self.add_parameter(Parameter(name="k1", expression=1.0))
self.add_parameter(Parameter(name="k2", expression=0.005))
self.add_parameter(Parameter(name="k3", expression=0.6))
## Species
self.add_species(Species(name='prey', initial_value = 100, mode = 'discrete'))
self.add_species(Species(name='predator', initial_value = 100, mode = 'discrete'))
## Reactions
self.add_reaction(Reaction(name="r1",
reactants = {'prey' : 1},
products = {'prey' : 2},
rate = self.listOfParameters['k1']))
self.add_reaction(Reaction(name="r2",
reactants = {'predator': 1, 'prey' : 1},
products = {'predator' : 2},
rate = self.listOfParameters['k2']))
self.add_reaction(Reaction(name="r3",
reactants = {'predator' : 1},
products = {},
rate = self.listOfParameters['k3']))
# Timespan
self.timespan(np.linspace(0, 50, 51))
def __init__(self, parameter_values=None):
Model.__init__(self, name="chapter2")
self.volume = 1
# Parameters
self.add_parameter(Parameter(name="birth_A", expression="1"))
self.add_parameter(Parameter(name="birth_B", expression="0.1"))
self.add_parameter(Parameter(name="death_B", expression="0.05"))
# Variables
self.add_species(Species(name="A", initial_value=100, mode="discrete"))
self.add_species(Species(name="B", initial_value=0, mode="discrete"))
# Reactions
self.add_reaction(
Reaction(name="birthA",
reactants={},
products={'A': 1},
rate=self.listOfParameters["birth_A"]))
self.add_reaction(
Reaction(name="birthB",
reactants={'B': 1},
products={},
rate=self.listOfParameters["death_B"]))
self.add_reaction(
Reaction(name="birthC",
reactants={'A': 1},
products={'B': 1},
rate=self.listOfParameters["birth_B"]))
# Timespan
self.timespan(np.arange(0, 100, 1.0))
def setUp(self):
self.valid_ma_reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
rate="k1")
self.valid_cp_reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
propensity_function="k1 * A")
def test_constructor__invalid_products(self):
""" Test the Reaction constructor with non-dict products. """
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants={"A": 1},
products=[["B", 1]],
rate="k2")
def test_constructor__products_invalid_values(self):
""" Test the Reaction constructor with products containing invalid stoichiometry. """
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": "1"},
rate="k2")
def test_constructor__products_invalid_keys(self):
""" Test the Reaction constructor with products keyed with invalid keys. """
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants={"A": 1},
products={1: 1},
rate="k2")
def test_constructor__products_is_none(self):
""" Test the Reaction constructor with None as products. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products=None,
rate="k2")
self.assertEqual(reaction.products, {})
def test_from_json__massaction_json_changed(self):
""" Test Reaction.from_json with a mass-action reaction and modified json. Ensure propensities are updated."""
test_json = {
'name': 'test_reaction',
'reactants': [{
'key': 'B',
'value': 1
}],
'products': [{
'key': 'A',
'value': 1
}],
'marate': 'k1',
'annotation': None,
'propensity_function': '(k1*A)',
'ode_propensity_function': '(k1*A)',
'massaction': True,
'type': 'mass-action'
}
reaction = Reaction.from_json(test_json)
self.assertEqual(reaction.name, 'test_reaction')
self.assertEqual(reaction.reactants, {'B': 1})
self.assertEqual(reaction.products, {'A': 1})
self.assertEqual(reaction.propensity_function, '(k1*B)')
self.assertEqual(reaction.ode_propensity_function, '(k1*B)')
self.assertEqual(reaction.marate, 'k1')
self.assertIsNone(reaction.annotation)
self.assertTrue(reaction.massaction)
self.assertEqual(reaction.type, 'mass-action')
def test_from_json__customized_json_changed(self):
""" Test Reaction.from_json with a customized reaction and modified json. Ensure propensities don't change. """
test_json = {
'name': 'test_reaction',
'reactants': [{
'key': 'B',
'value': 1
}],
'products': [{
'key': 'A',
'value': 1
}],
'marate': None,
'annotation': None,
'propensity_function': '(k1*A)',
'ode_propensity_function': '(k1*A)',
'massaction': False,
'type': 'customized'
}
reaction = Reaction.from_json(test_json)
self.assertEqual(reaction.name, 'test_reaction')
self.assertEqual(reaction.reactants, {'B': 1})
self.assertEqual(reaction.products, {'A': 1})
self.assertEqual(reaction.propensity_function, '(k1*A)')
self.assertEqual(reaction.ode_propensity_function, '(k1*A)')
self.assertIsNone(reaction.marate)
self.assertIsNone(reaction.annotation)
self.assertFalse(reaction.massaction)
self.assertEqual(reaction.type, 'customized')
def build_reaction(self, args, parameters):
'''
Build a GillesPy2 reaction.
Attributes
----------
args : dict
A json representation of a reaction.
parameters : list
List of GillesPy2 parameters.
'''
if args['reactionType'] not in 'custom-propensity':
rate = list(
filter(lambda p: p.name == args['rate']['name'],
parameters))[0]
propensity = None
else:
rate = None
propensity = args['propensity']
R = Reaction(name=args['name'],
reactants=self.build_stoich_species_dict(
args['reactants']),
products=self.build_stoich_species_dict(args['products']),
rate=rate,
propensity_function=propensity)
return R
def test_constructor__products_keyed_by_species_obj(self):
""" Test the Reaction constructor with products keyed by species objs. """
test_species = Species(name="B", initial_value=0)
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={test_species: 1},
rate="k2")
self.assertEqual(reaction.products, {"B": 1})
def test_model_add__reaction(self):
from gillespy2 import Reaction
r4 = Reaction(name="r4",
reactants={"s1": 1},
products={"s2": 1},
rate="k1")
self.model.add(r4)
self.assertIn("r4", self.model.listOfReactions)
def test_constructor__float_rate(self):
""" Test the Reaction constructor with a float rate. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
rate=0.5)
self.assertIsInstance(reaction.marate, str)
self.assertEqual(reaction.marate, "0.5")
def test_constructor__rate_and_ode_propensity_function_are_not_none(self):
""" Test the Reaction constructor with rate and propensity function set. """
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
rate="k1",
ode_propensity_function="A**2 + B**2")
def test_constructor__parameter_rate(self):
""" Test the Reaction constructor with an parameter object as rate. """
k1 = Parameter(name="k1", expression="20")
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
rate=k1)
self.assertIsInstance(reaction.marate, str)
self.assertEqual(reaction.marate, "k1")
def test_constructor__invalid_ode_propensity_function(self):
""" Test the Reaction constructor with a ode propensity function that is not of the proper type. """
test_opfs = ["", ["k1 * A * B"]]
for test_opf in test_opfs:
with self.subTest(ode_propensity_function=test_opf):
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
ode_propensity_function=test_opf)
def test_constructor__float_ode_propensity_function(self):
""" Test the Reaction constructor with a float ode propensity function. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
ode_propensity_function=0.5)
self.assertIsInstance(reaction.propensity_function, str)
self.assertEqual(reaction.propensity_function, "0.5")
self.assertIsInstance(reaction.ode_propensity_function, str)
self.assertEqual(reaction.ode_propensity_function, "0.5")
def test_constructor__int_propensity_function(self):
""" Test the Reaction constructor with an int propensity function. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
propensity_function=20)
self.assertIsInstance(reaction.propensity_function, str)
self.assertEqual(reaction.propensity_function, "20")
self.assertIsInstance(reaction.ode_propensity_function, str)
self.assertEqual(reaction.ode_propensity_function, "20")
def test_constructor__rate_not_accepted_type(self):
""" Test the Reaction constructor with a rate that is an invalid type. """
test_rates = ["", ["k1"]]
for test_rate in test_rates:
with self.subTest(rate=test_rate):
with self.assertRaises(ReactionError):
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
rate=test_rate)
def test_constructor__name_is_none_or_empty(self):
""" Test the Reaction constructor with None or empty string as name. """
test_names = [None, ""]
for test_name in test_names:
with self.subTest(name=test_name):
reaction = Reaction(name=test_name,
reactants={"A": 1},
products={"B": 1},
propensity_function="k1 * A * B")
self.assertIsNotNone(re.search("rxn.*", reaction.name))
def test_constructor__custom_ode_propensity(self):
""" Test the Reaction constructor for a custom ode propensity reaction. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
ode_propensity_function="k1 * A * B")
self.assertEqual(reaction.name, "test_reaction")
self.assertEqual(reaction.reactants, {"A": 1})
self.assertEqual(reaction.products, {"B": 1})
self.assertEqual(reaction.propensity_function, "((k1*A)*B)")
self.assertEqual(reaction.ode_propensity_function, "((k1*A)*B)")
def test_constructor__annotation_invalid_type(self):
""" Test the Reaction construct with an annotation of invalid type. """
test_annotations = [5, 0.1, ["g"]]
for test_annotation in test_annotations:
with self.subTest(annotation=test_annotation):
with self.assertRaises(ReactionError):
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
rate="k1",
annotation=test_annotation)
def test_constructor__mass_action(self):
""" Test the Reaction constructor for a mass action reaction. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
rate="k1")
self.assertEqual(reaction.name, "test_reaction")
self.assertEqual(reaction.reactants, {"A": 1})
self.assertEqual(reaction.products, {"B": 1})
self.assertEqual(reaction.marate, "k1")
self.assertEqual(reaction.propensity_function, "(k1*A)")
self.assertEqual(reaction.ode_propensity_function, "(k1*A)")
def test_constructor__different_custom_propensity(self):
""" Test the Reaction constructor for a custom propensity reaction with different propensities. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
propensity_function="k1 * A * B",
ode_propensity_function="k1 * A * B / vol")
self.assertEqual(reaction.name, "test_reaction")
self.assertEqual(reaction.reactants, {"A": 1})
self.assertEqual(reaction.products, {"B": 1})
self.assertEqual(reaction.propensity_function, "((k1*A)*B)")
self.assertEqual(reaction.ode_propensity_function, "(((k1*A)*B)/vol)")
def test_constructor__invalid_reactants_and_products(self):
""" Test the Reaction constructor with reactants and products both set to None or empty. """
test_reacs = [None, {}]
test_prods = [None, {}]
for test_reac in test_reacs:
for test_prod in test_prods:
with self.subTest(reactants=test_reac, products=test_prod):
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants=test_reac,
products=test_prod,
rate="k1")
def test_from_json__invalid_json(self):
""" Test Reaction.from_json with a reaction that fails validation. """
test_json = {
'name': 'test_reaction',
'reactants': [{
'key': 'A',
'value': 1
}],
'products': [{
'key': 'B',
'value': 1
}],
'marate': None,
'annotation': None,
'propensity_function': '(k1*A)',
'ode_propensity_function': '(k1*A)',
'massaction': True,
'type': 'mass-action'
}
with self.assertRaises(ReactionError):
reaction = Reaction.from_json(test_json)
def test_constructor__no_name(self):
""" Test the Reaction constructor with no name provided. """
reaction = Reaction(reactants={"A": 1},
products={"B": 1},
propensity_function="k1 * A * B")
self.assertIsNotNone(re.search("rxn.*", reaction.name))
def test_constructor__no_reactants_or_products(self):
""" Test the Reaction constructor with reactants and products not set. """
with self.assertRaises(ReactionError):
Reaction(name="test_reaction", rate="k1")
class TestReaction(unittest.TestCase):
'''
################################################################################################
Unit tests for gillespy2.Reaction.
################################################################################################
'''
def setUp(self):
self.valid_ma_reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
rate="k1")
self.valid_cp_reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
propensity_function="k1 * A")
def test_constructor__mass_action(self):
""" Test the Reaction constructor for a mass action reaction. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
rate="k1")
self.assertEqual(reaction.name, "test_reaction")
self.assertEqual(reaction.reactants, {"A": 1})
self.assertEqual(reaction.products, {"B": 1})
self.assertEqual(reaction.marate, "k1")
self.assertEqual(reaction.propensity_function, "(k1*A)")
self.assertEqual(reaction.ode_propensity_function, "(k1*A)")
def test_constructor__custom_propensity(self):
""" Test the Reaction constructor for a custom propensity reaction. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
propensity_function="k1 * A * B")
self.assertEqual(reaction.name, "test_reaction")
self.assertEqual(reaction.reactants, {"A": 1})
self.assertEqual(reaction.products, {"B": 1})
self.assertEqual(reaction.propensity_function, "((k1*A)*B)")
self.assertEqual(reaction.ode_propensity_function, "((k1*A)*B)")
def test_constructor__custom_ode_propensity(self):
""" Test the Reaction constructor for a custom ode propensity reaction. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
ode_propensity_function="k1 * A * B")
self.assertEqual(reaction.name, "test_reaction")
self.assertEqual(reaction.reactants, {"A": 1})
self.assertEqual(reaction.products, {"B": 1})
self.assertEqual(reaction.propensity_function, "((k1*A)*B)")
self.assertEqual(reaction.ode_propensity_function, "((k1*A)*B)")
def test_constructor__different_custom_propensity(self):
""" Test the Reaction constructor for a custom propensity reaction with different propensities. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
propensity_function="k1 * A * B",
ode_propensity_function="k1 * A * B / vol")
self.assertEqual(reaction.name, "test_reaction")
self.assertEqual(reaction.reactants, {"A": 1})
self.assertEqual(reaction.products, {"B": 1})
self.assertEqual(reaction.propensity_function, "((k1*A)*B)")
self.assertEqual(reaction.ode_propensity_function, "(((k1*A)*B)/vol)")
def test_constructor__no_name(self):
""" Test the Reaction constructor with no name provided. """
reaction = Reaction(reactants={"A": 1},
products={"B": 1},
propensity_function="k1 * A * B")
self.assertIsNotNone(re.search("rxn.*", reaction.name))
def test_constructor__name_is_none_or_empty(self):
""" Test the Reaction constructor with None or empty string as name. """
test_names = [None, ""]
for test_name in test_names:
with self.subTest(name=test_name):
reaction = Reaction(name=test_name,
reactants={"A": 1},
products={"B": 1},
propensity_function="k1 * A * B")
self.assertIsNotNone(re.search("rxn.*", reaction.name))
def test_constructor__invalid_name(self):
""" Test the Reaction constructor with non-str name. """
with self.assertRaises(ReactionError):
Reaction(name=0, reactants={"A": 1}, products={"B": 1}, rate="k1")
def test_constructor__no_reactants_or_products(self):
""" Test the Reaction constructor with reactants and products not set. """
with self.assertRaises(ReactionError):
Reaction(name="test_reaction", rate="k1")
def test_constructor__invalid_reactants_and_products(self):
""" Test the Reaction constructor with reactants and products both set to None or empty. """
test_reacs = [None, {}]
test_prods = [None, {}]
for test_reac in test_reacs:
for test_prod in test_prods:
with self.subTest(reactants=test_reac, products=test_prod):
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants=test_reac,
products=test_prod,
rate="k1")
def test_constructor__reactants_is_none(self):
""" Test the Reaction constructor with None as reactants. """
reaction = Reaction(name="test_reaction",
reactants=None,
products={"B": 1},
rate="k2")
self.assertEqual(reaction.reactants, {})
def test_constructor__reactants_keyed_by_species_obj(self):
""" Test the Reaction constructor with reactants keyed by species objs. """
test_species = Species(name="A", initial_value=0)
reaction = Reaction(name="test_reaction",
reactants={test_species: 1},
products={"B": 1},
rate="k2")
self.assertEqual(reaction.reactants, {"A": 1})
def test_constructor__reactants_invalid_keys(self):
""" Test the Reaction constructor with reactants keyed with invalid keys. """
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants={1: 1},
products={"B": 1},
rate="k2")
def test_constructor__reactants_invalid_values(self):
""" Test the Reaction constructor with reactants containing invalid stoichiometry. """
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants={"A": "1"},
products={"B": 1},
rate="k2")
def test_constructor__invalid_reactants(self):
""" Test the Reaction constructor with non-dict reactants. """
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants=[["A", 1]],
products={"B": 1},
rate="k2")
def test_constructor__products_is_none(self):
""" Test the Reaction constructor with None as products. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products=None,
rate="k2")
self.assertEqual(reaction.products, {})
def test_constructor__products_keyed_by_species_obj(self):
""" Test the Reaction constructor with products keyed by species objs. """
test_species = Species(name="B", initial_value=0)
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={test_species: 1},
rate="k2")
self.assertEqual(reaction.products, {"B": 1})
def test_constructor__products_invalid_keys(self):
""" Test the Reaction constructor with products keyed with invalid keys. """
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants={"A": 1},
products={1: 1},
rate="k2")
def test_constructor__products_invalid_values(self):
""" Test the Reaction constructor with products containing invalid stoichiometry. """
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": "1"},
rate="k2")
def test_constructor__invalid_products(self):
""" Test the Reaction constructor with non-dict products. """
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants={"A": 1},
products=[["B", 1]],
rate="k2")
def test_constructor__rate_and_propensity_functions_are_none(self):
""" Test the Reaction constructor with rate and propensity functions set to None. """
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1})
def test_constructor__rate_and_propensity_function_are_not_none(self):
""" Test the Reaction constructor with rate and propensity function set. """
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
rate="k1",
propensity_function="A**2 + B**2")
def test_constructor__int_propensity_function(self):
""" Test the Reaction constructor with an int propensity function. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
propensity_function=20)
self.assertIsInstance(reaction.propensity_function, str)
self.assertEqual(reaction.propensity_function, "20")
self.assertIsInstance(reaction.ode_propensity_function, str)
self.assertEqual(reaction.ode_propensity_function, "20")
def test_constructor__float_propensity_function(self):
""" Test the Reaction constructor with a float propensity function. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
propensity_function=0.5)
self.assertIsInstance(reaction.propensity_function, str)
self.assertEqual(reaction.propensity_function, "0.5")
self.assertIsInstance(reaction.ode_propensity_function, str)
self.assertEqual(reaction.ode_propensity_function, "0.5")
def test_constructor__invalid_propensity_function(self):
""" Test the Reaction constructor with a propensity function that is not of the proper type. """
test_pfs = ["", ["k1 * A * B"]]
for test_pf in test_pfs:
with self.subTest(propensity_function=test_pf):
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
propensity_function=test_pf)
def test_constructor__rate_and_ode_propensity_function_are_not_none(self):
""" Test the Reaction constructor with rate and propensity function set. """
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
rate="k1",
ode_propensity_function="A**2 + B**2")
def test_constructor__int_ode_propensity_function(self):
""" Test the Reaction constructor with an int ode propensity function. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
ode_propensity_function=20)
self.assertIsInstance(reaction.propensity_function, str)
self.assertEqual(reaction.propensity_function, "20")
self.assertIsInstance(reaction.ode_propensity_function, str)
self.assertEqual(reaction.ode_propensity_function, "20")
def test_constructor__float_ode_propensity_function(self):
""" Test the Reaction constructor with a float ode propensity function. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
ode_propensity_function=0.5)
self.assertIsInstance(reaction.propensity_function, str)
self.assertEqual(reaction.propensity_function, "0.5")
self.assertIsInstance(reaction.ode_propensity_function, str)
self.assertEqual(reaction.ode_propensity_function, "0.5")
def test_constructor__invalid_ode_propensity_function(self):
""" Test the Reaction constructor with a ode propensity function that is not of the proper type. """
test_opfs = ["", ["k1 * A * B"]]
for test_opf in test_opfs:
with self.subTest(ode_propensity_function=test_opf):
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
ode_propensity_function=test_opf)
def test_constructor__parameter_rate(self):
""" Test the Reaction constructor with an parameter object as rate. """
k1 = Parameter(name="k1", expression="20")
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
rate=k1)
self.assertIsInstance(reaction.marate, str)
self.assertEqual(reaction.marate, "k1")
def test_constructor__int_rate(self):
""" Test the Reaction constructor with an int rate. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
rate=20)
self.assertIsInstance(reaction.marate, str)
self.assertEqual(reaction.marate, "20")
def test_constructor__float_rate(self):
""" Test the Reaction constructor with a float rate. """
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
rate=0.5)
self.assertIsInstance(reaction.marate, str)
self.assertEqual(reaction.marate, "0.5")
def test_constructor__rate_not_accepted_type(self):
""" Test the Reaction constructor with a rate that is an invalid type. """
test_rates = ["", ["k1"]]
for test_rate in test_rates:
with self.subTest(rate=test_rate):
with self.assertRaises(ReactionError):
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
rate=test_rate)
def test_constructor__annotation_invalid_type(self):
""" Test the Reaction construct with an annotation of invalid type. """
test_annotations = [5, 0.1, ["g"]]
for test_annotation in test_annotations:
with self.subTest(annotation=test_annotation):
with self.assertRaises(ReactionError):
reaction = Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1},
rate="k1",
annotation=test_annotation)
def test___str__(self):
""" Test Reaction.__str__ method. """
self.assertIsInstance(str(self.valid_ma_reaction), str)
def test__create_mass_action__total_stoch_3(self):
""" Test Reaction._create_mass_action total stochiometry > 2. """
self.valid_ma_reaction.reactants = {"A": 1, "B": 2}
self.valid_ma_reaction.products = {"C": 1}
with self.assertRaises(ReactionError):
self.valid_ma_reaction._create_mass_action()
def test__create_mass_action__marate_type_as_string(self):
""" Test Reaction._create_mass_action marate as string. """
self.valid_ma_reaction.reactants = {}
self.valid_ma_reaction.products = {"C": 1}
self.valid_ma_reaction._create_mass_action()
self.assertEqual(self.valid_ma_reaction.propensity_function,
"(k1*vol)")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function, "k1")
def test__create_mass_action__marate_type_as_int(self):
""" Test Reaction._create_mass_action marate as int. """
self.valid_ma_reaction.reactants = {}
self.valid_ma_reaction.products = {"C": 1}
self.valid_ma_reaction.marate = 1
self.valid_ma_reaction._create_mass_action()
self.assertEqual(self.valid_ma_reaction.propensity_function, "(1*vol)")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function, "1")
def test__create_mass_action__marate_type_as_float(self):
""" Test Reaction._create_mass_action marate as float. """
self.valid_ma_reaction.reactants = {}
self.valid_ma_reaction.products = {"C": 1}
self.valid_ma_reaction.marate = 0.5
self.valid_ma_reaction._create_mass_action()
self.assertEqual(self.valid_ma_reaction.propensity_function,
"(0.5*vol)")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function, "0.5")
def test__create_mass_action__marate_type_as_parameter(self):
""" Test Reaction._create_mass_action marate as parameter. """
test_parameter = Parameter("k1", expression=0.1)
self.valid_ma_reaction.reactants = {}
self.valid_ma_reaction.products = {"C": 1}
self.valid_ma_reaction.marate = test_parameter
self.valid_ma_reaction._create_mass_action()
self.assertEqual(self.valid_ma_reaction.propensity_function,
"(k1*vol)")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function, "k1")
def test__create_mass_action__X_to_Y(self):
""" Test Reaction._create_mass_action X -> Y. """
self.valid_ma_reaction.reactants = {"X": 1}
self.valid_ma_reaction.products = {"Y": 1}
self.valid_ma_reaction._create_mass_action()
self.assertEqual(self.valid_ma_reaction.propensity_function, "(k1*X)")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function,
"(k1*X)")
def test__create_mass_action__X_plus_Y_to_Z(self):
""" Test Reaction._create_mass_action X + Y -> Z. """
self.valid_ma_reaction.reactants = {"X": 1, "Y": 1}
self.valid_ma_reaction.products = {"Z": 1}
self.valid_ma_reaction._create_mass_action()
self.assertEqual(self.valid_ma_reaction.propensity_function,
"(((k1*X)*Y)/vol)")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function,
"((k1*X)*Y)")
def test__create_mass_action__2X_to_Y(self):
""" Test Reaction._create_mass_action 2X -> Y. """
self.valid_ma_reaction.reactants = {"X": 2}
self.valid_ma_reaction.products = {"Y": 1}
self.valid_ma_reaction._create_mass_action()
self.assertEqual(self.valid_ma_reaction.propensity_function,
"((((0.5*k1)*X)*(X-1))/vol)")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function,
"((k1*X)*X)")
def test__create_mass_action__species_obj_reactant(self):
""" Test Reaction._create_mass_action when reactants is keyed by species object. """
test_species = Species(name="A", initial_value=1)
self.valid_ma_reaction.reactants = {test_species: 1}
self.valid_ma_reaction._create_mass_action()
self.assertEqual(self.valid_ma_reaction.propensity_function, "(k1*A)")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function,
"(k1*A)")
def test__create_custom_propensity__exponent(self):
""" Test Reaction._create_custom_propensity with a propensity containing exponents. """
test_propensities = ["1/A^2", "1/A**2"]
for test_propensity in test_propensities:
with self.subTest(propensity_function=test_propensity):
expr = self.valid_cp_reaction._create_custom_propensity(
test_propensity)
self.assertEqual(expr, "(1/pow(A,2))")
def test__create_custom_propensity__ln(self):
""" Test Reaction._create_custom_propensity with a propensity containing ln. """
expr = self.valid_cp_reaction._create_custom_propensity("ln(A)")
self.assertEqual(expr, "log(A)")
def test__create_custom_propensity__e(self):
""" Test Reaction._create_custom_propensity with a propensity containing e. """
expr = self.valid_cp_reaction._create_custom_propensity("A*e")
self.assertEqual(expr, "(A*2.718281828459045)")
def test__create_custom_propensity__fake_e(self):
""" Test Reaction._create_custom_propensity with a propensity containing e. """
expr = self.valid_cp_reaction._create_custom_propensity("A*ex")
self.assertEqual(expr, "(A*ex)")
def test__create_custom_propensity__propensity_parsing(self):
""" Test Reaction._create_custom_propensity for parsing accuracy. """
test_propensities = [
"5*x^2+e*b+6", "5*x**2+e*b+6", "1*alpha/2+5^beta",
"1*alpha/2+5**beta", "2.78*x+3^(4*x)", "2.78*x+3**(4*x)",
"-5*-x^2", "-5*-x**2", "(alpha/beta + delta**gamma)/(atlas-zeta)",
"(alpha/beta + delta^gamma)/(atlas-zeta)"
]
expected_results = [
"(((5*pow(x,2))+(2.718281828459045*b))+6)",
"(((5*pow(x,2))+(2.718281828459045*b))+6)",
"(((1*alpha)/2)+pow(5,beta))", "(((1*alpha)/2)+pow(5,beta))",
"((2.78*x)+pow(3,(4*x)))", "((2.78*x)+pow(3,(4*x)))",
"((-5)*(-pow(x,2)))", "((-5)*(-pow(x,2)))",
"(((alpha/beta)+pow(delta,gamma))/(atlas-zeta))",
"(((alpha/beta)+pow(delta,gamma))/(atlas-zeta))"
]
for i, test_propensity in enumerate(test_propensities):
expected_result = expected_results[i]
with self.subTest(propensity_function=test_propensity,
expected_propensity_function=expected_result):
expr = self.valid_cp_reaction._create_custom_propensity(
test_propensity)
self.assertEqual(expr, expected_result)
def test_add_product__species_string(self):
""" Test Reaction.add_product when species is string. """
self.valid_ma_reaction.add_product("X", 1)
self.assertIn("X", self.valid_ma_reaction.products)
self.assertEqual(self.valid_ma_reaction.products["X"], 1)
def test_add_product__species_object(self):
""" Test Reaction.add_product when species is GillesPy2.Species. """
test_species = Species(name="X", initial_value=1)
self.valid_ma_reaction.add_product(test_species, 1)
self.assertIn(test_species.name, self.valid_ma_reaction.products)
self.assertEqual(self.valid_ma_reaction.products[test_species.name], 1)
def test_add_product__invalid_species(self):
""" Test Reaction.add_product with an invalid species. """
test_species = [None, "", 5, 0.5, ["A"]]
for test_spec in test_species:
with self.subTest(species=test_spec):
with self.assertRaises(ReactionError):
self.valid_ma_reaction.add_product(test_spec, 1)
def test_add_product__invalid_stochiometry(self):
""" Test Reaction.add_product with an invalid stochiometry. """
test_stoichs = [None, "1", -5, 0, 0.5, [1]]
for test_stoich in test_stoichs:
with self.subTest(stoichiometry=test_stoich):
with self.assertRaises(ReactionError):
self.valid_ma_reaction.add_product("X", test_stoich)
def test_add_reactant__massaction_reaction_species_string(self):
""" Test Reaction.add_reactant when reaction is mass-action and species is string. """
self.valid_ma_reaction.add_reactant("X", 1)
self.assertIn("X", self.valid_ma_reaction.reactants)
self.assertEqual(self.valid_ma_reaction.reactants["X"], 1)
self.assertEqual(self.valid_ma_reaction.propensity_function,
"(((k1*A)*X)/vol)")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function,
"((k1*A)*X)")
def test_add_reactant__customized_reaction_species_string(self):
""" Test Reaction.add_reactant when reaction is customized and species is string. """
self.valid_cp_reaction.add_reactant("X", 1)
self.assertIn("X", self.valid_cp_reaction.reactants)
self.assertEqual(self.valid_cp_reaction.reactants["X"], 1)
self.assertEqual(self.valid_cp_reaction.propensity_function, "(k1*A)")
self.assertEqual(self.valid_cp_reaction.ode_propensity_function,
"(k1*A)")
def test_add_reactant__massaction_reaction_species_object(self):
""" Test Reaction.add_reactant when reaction is mass-action and species is GillesPy2.Species. """
test_species = Species(name="X", initial_value=1)
self.valid_ma_reaction.add_reactant(test_species, 1)
self.assertIn(test_species.name, self.valid_ma_reaction.reactants)
self.assertEqual(self.valid_ma_reaction.reactants[test_species.name],
1)
self.assertEqual(self.valid_ma_reaction.propensity_function,
f"(((k1*A)*{test_species.name})/vol)")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function,
f"((k1*A)*{test_species.name})")
def test_add_reactant__customized_reaction_species_object(self):
""" Test Reaction.add_reactant when reaction is customized and species is GillesPy2.Species. """
test_species = Species(name="X", initial_value=1)
self.valid_cp_reaction.add_reactant(test_species, 1)
self.assertIn(test_species.name, self.valid_cp_reaction.reactants)
self.assertEqual(self.valid_cp_reaction.reactants[test_species.name],
1)
self.assertEqual(self.valid_cp_reaction.propensity_function, "(k1*A)")
self.assertEqual(self.valid_cp_reaction.ode_propensity_function,
"(k1*A)")
def test_add_reactant__massaction_reaction_stoich_0_to_1(self):
""" Test Reaction.add_reactant when reaction is mass-action and stoichiometry goes from 0 to 1. """
self.valid_ma_reaction.reactants = {}
self.valid_ma_reaction.add_reactant("X", 1)
self.assertIn("X", self.valid_ma_reaction.reactants)
self.assertEqual(self.valid_ma_reaction.reactants["X"], 1)
self.assertEqual(self.valid_ma_reaction.propensity_function, "(k1*X)")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function,
"(k1*X)")
def test_add_reactant__massaction_reaction_stoich_0_to_2(self):
""" Test Reaction.add_reactant when reaction is mass-action and stoichiometry goes from 0 to 2. """
self.valid_ma_reaction.reactants = {}
self.valid_ma_reaction.add_reactant("X", 2)
self.assertIn("X", self.valid_ma_reaction.reactants)
self.assertEqual(self.valid_ma_reaction.reactants["X"], 2)
self.assertEqual(self.valid_ma_reaction.propensity_function,
"((((0.5*k1)*X)*(X-1))/vol)")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function,
"((k1*X)*X)")
def test_add_reactant__invalid_species(self):
""" Test Reaction.add_reactant with an invalid species. """
test_species = [None, "", 5, 0.5, {}]
for test_spec in test_species:
with self.subTest(species=test_spec):
with self.assertRaises(ReactionError):
self.valid_ma_reaction.add_reactant(test_spec, 1)
def test_add_reactant__invalid_stochiometry(self):
""" Test Reaction.add_reactant with an invalid stochiometry. """
test_stoichs = [None, "1", -5, 0, 0.5, [1]]
for test_stoich in test_stoichs:
with self.subTest(stoichiometry=test_stoich):
with self.assertRaises(ReactionError):
self.valid_ma_reaction.add_reactant("X", test_stoich)
def test_from_json__massaction(self):
""" Test Reaction.from_json with a mass-action reaction. """
test_json = {
'name': 'test_reaction',
'reactants': [{
'key': 'A',
'value': 1
}],
'products': [{
'key': 'B',
'value': 1
}],
'marate': 'k1',
'annotation': None,
'propensity_function': '(k1*A)',
'ode_propensity_function': '(k1*A)',
'massaction': True,
'type': 'mass-action'
}
reaction = Reaction.from_json(test_json)
self.assertIsInstance(reaction, Reaction)
self.assertEqual(reaction.name, 'test_reaction')
self.assertEqual(reaction.reactants, {'A': 1})
self.assertEqual(reaction.products, {'B': 1})
self.assertEqual(reaction.propensity_function, '(k1*A)')
self.assertEqual(reaction.ode_propensity_function, '(k1*A)')
self.assertEqual(reaction.marate, 'k1')
self.assertIsNone(reaction.annotation)
self.assertTrue(reaction.massaction)
self.assertEqual(reaction.type, 'mass-action')
def test_from_json__customized(self):
""" Test Reaction.from_json with a customized reaction. """
test_json = {
'name': 'test_reaction',
'reactants': [{
'key': 'A',
'value': 1
}],
'products': [{
'key': 'B',
'value': 1
}],
'marate': None,
'annotation': None,
'propensity_function': '(k1*A)',
'ode_propensity_function': '(k1*A)',
'massaction': False,
'type': 'customized'
}
reaction = Reaction.from_json(test_json)
self.assertIsInstance(reaction, Reaction)
self.assertEqual(reaction.name, 'test_reaction')
self.assertEqual(reaction.reactants, {'A': 1})
self.assertEqual(reaction.products, {'B': 1})
self.assertEqual(reaction.propensity_function, '(k1*A)')
self.assertEqual(reaction.ode_propensity_function, '(k1*A)')
self.assertIsNone(reaction.marate)
self.assertIsNone(reaction.annotation)
self.assertFalse(reaction.massaction)
self.assertEqual(reaction.type, 'customized')
def test_from_json__massaction_json_changed(self):
""" Test Reaction.from_json with a mass-action reaction and modified json. Ensure propensities are updated."""
test_json = {
'name': 'test_reaction',
'reactants': [{
'key': 'B',
'value': 1
}],
'products': [{
'key': 'A',
'value': 1
}],
'marate': 'k1',
'annotation': None,
'propensity_function': '(k1*A)',
'ode_propensity_function': '(k1*A)',
'massaction': True,
'type': 'mass-action'
}
reaction = Reaction.from_json(test_json)
self.assertEqual(reaction.name, 'test_reaction')
self.assertEqual(reaction.reactants, {'B': 1})
self.assertEqual(reaction.products, {'A': 1})
self.assertEqual(reaction.propensity_function, '(k1*B)')
self.assertEqual(reaction.ode_propensity_function, '(k1*B)')
self.assertEqual(reaction.marate, 'k1')
self.assertIsNone(reaction.annotation)
self.assertTrue(reaction.massaction)
self.assertEqual(reaction.type, 'mass-action')
def test_from_json__customized_json_changed(self):
""" Test Reaction.from_json with a customized reaction and modified json. Ensure propensities don't change. """
test_json = {
'name': 'test_reaction',
'reactants': [{
'key': 'B',
'value': 1
}],
'products': [{
'key': 'A',
'value': 1
}],
'marate': None,
'annotation': None,
'propensity_function': '(k1*A)',
'ode_propensity_function': '(k1*A)',
'massaction': False,
'type': 'customized'
}
reaction = Reaction.from_json(test_json)
self.assertEqual(reaction.name, 'test_reaction')
self.assertEqual(reaction.reactants, {'B': 1})
self.assertEqual(reaction.products, {'A': 1})
self.assertEqual(reaction.propensity_function, '(k1*A)')
self.assertEqual(reaction.ode_propensity_function, '(k1*A)')
self.assertIsNone(reaction.marate)
self.assertIsNone(reaction.annotation)
self.assertFalse(reaction.massaction)
self.assertEqual(reaction.type, 'customized')
def test_from_json__invalid_json(self):
""" Test Reaction.from_json with a reaction that fails validation. """
test_json = {
'name': 'test_reaction',
'reactants': [{
'key': 'A',
'value': 1
}],
'products': [{
'key': 'B',
'value': 1
}],
'marate': None,
'annotation': None,
'propensity_function': '(k1*A)',
'ode_propensity_function': '(k1*A)',
'massaction': True,
'type': 'mass-action'
}
with self.assertRaises(ReactionError):
reaction = Reaction.from_json(test_json)
def test_set_annotation__invalid_annotation(self):
""" Test Reaction.set_annotation with an invalid annotation. """
test_annotations = [None, 5, 0.1, ["g"]]
for test_annotation in test_annotations:
with self.subTest(annotation=test_annotation):
with self.assertRaises(ReactionError):
self.valid_ma_reaction.set_annotation(test_annotation)
def test_set_propensities__propensity_function_only(self):
""" Test Reaction.set_propensities with propensity_function only. """
self.valid_ma_reaction.set_propensities(propensity_function="k1*A/2")
expected_result = "((k1*A)/2)"
self.assertEqual(self.valid_ma_reaction.propensity_function,
expected_result)
self.assertEqual(self.valid_ma_reaction.ode_propensity_function,
expected_result)
self.assertIsNone(self.valid_ma_reaction.marate)
self.assertFalse(self.valid_ma_reaction.massaction)
self.assertEqual(self.valid_ma_reaction.type, "customized")
def test_set_propensities__ode_propensity_function_only(self):
""" Test Reaction.set_propensities with ode_propensity_function only. """
self.valid_ma_reaction.set_propensities(
ode_propensity_function="k1*A/2")
expected_result = "((k1*A)/2)"
self.assertEqual(self.valid_ma_reaction.propensity_function,
expected_result)
self.assertEqual(self.valid_ma_reaction.ode_propensity_function,
expected_result)
self.assertIsNone(self.valid_ma_reaction.marate)
self.assertFalse(self.valid_ma_reaction.massaction)
self.assertEqual(self.valid_ma_reaction.type, "customized")
def test_set_propensities__different_propensities(self):
""" Test Reaction.set_propensities with different propensity functions. """
self.valid_ma_reaction.set_propensities(
propensity_function="k1*A/2", ode_propensity_function="k1*A/3")
self.assertEqual(self.valid_ma_reaction.propensity_function,
"((k1*A)/2)")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function,
"((k1*A)/3)")
self.assertIsNone(self.valid_ma_reaction.marate)
self.assertFalse(self.valid_ma_reaction.massaction)
self.assertEqual(self.valid_ma_reaction.type, "customized")
def test_set_propensities__int_propensity_function(self):
""" Test Reaction.set_propensities with propensity_function of type int. """
self.valid_ma_reaction.set_propensities(propensity_function=5)
self.assertEqual(self.valid_ma_reaction.propensity_function, "5")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function, "5")
def test_set_propensities__float_propensity_function(self):
""" Test Reaction.set_propensities with propensity_function of type float. """
self.valid_ma_reaction.set_propensities(propensity_function=0.5)
self.assertEqual(self.valid_ma_reaction.propensity_function, "0.5")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function, "0.5")
def test_set_propensities__int_ode_propensity_function(self):
""" Test Reaction.set_propensities with ode_propensity_function of type int. """
self.valid_ma_reaction.set_propensities(ode_propensity_function=5)
self.assertEqual(self.valid_ma_reaction.propensity_function, "5")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function, "5")
def test_set_propensities__float_ode_propensity_function(self):
""" Test Reaction.set_propensities with ode_propensity_function of type float. """
self.valid_ma_reaction.set_propensities(propensity_function=0.5)
self.assertEqual(self.valid_ma_reaction.propensity_function, "0.5")
self.assertEqual(self.valid_ma_reaction.ode_propensity_function, "0.5")
def test_set_propensities__invalid_propensity_function(self):
""" Test Reaction.set_propensities with an invalid propensity_function. """
test_pfs = ["", ["k1 * A * B"]]
for test_pf in test_pfs:
with self.subTest(propensity_function=test_pf):
with self.assertRaises(ReactionError):
self.valid_ma_reaction.set_propensities(
propensity_function=test_pf)
def test_set_propensities__invalid_ode_propensity_function(self):
""" Test Reaction.set_propensities with an invalid ode_propensity_function. """
test_pfs = ["", ["k1 * A * B"]]
for test_pf in test_pfs:
with self.subTest(ode_propensity_function=test_pf):
with self.assertRaises(ReactionError):
self.valid_ma_reaction.set_propensities(
ode_propensity_function=test_pf)
def test_set_rate(self):
""" Test Reaction.set_rate. """
self.valid_cp_reaction.set_rate("k2")
self.assertEqual(self.valid_cp_reaction.propensity_function, "(k2*A)")
self.assertEqual(self.valid_cp_reaction.ode_propensity_function,
"(k2*A)")
self.assertEqual(self.valid_cp_reaction.marate, "k2")
self.assertTrue(self.valid_cp_reaction.massaction)
self.assertEqual(self.valid_cp_reaction.type, "mass-action")
def test_set_rate__parameter_rate(self):
""" Test Reaction.set_rate with rate of type GillesPy2.Parameter. """
test_parameter = Parameter(name="k2", expression="0.75")
self.valid_cp_reaction.set_rate(test_parameter)
self.assertEqual(self.valid_cp_reaction.marate, "k2")
def test_set_rate__int_rate(self):
""" Test Reaction.set_rate with rate of type int. """
self.valid_cp_reaction.set_rate(5)
self.assertEqual(self.valid_cp_reaction.marate, "5")
def test_set_rate__float_rate(self):
""" Test Reaction.set_rate with rate of type float. """
self.valid_cp_reaction.set_rate(0.5)
self.assertEqual(self.valid_cp_reaction.marate, "0.5")
def test_set_rate__invalid_rate(self):
""" Test Reaction.set_rate with an invalid rate. """
test_rates = [None, "", ["k1"]]
for test_rate in test_rates:
with self.subTest(rate=test_rate):
with self.assertRaises(ReactionError):
self.valid_cp_reaction.set_rate(test_rate)
def test_to_dict__massaction(self):
""" Test Reaction.to_dict with a mass-action reaction. """
test_json = {
'name': 'test_reaction',
'reactants': [{
'key': 'A',
'value': 1
}],
'products': [{
'key': 'B',
'value': 1
}],
'marate': 'k1',
'annotation': None,
'propensity_function': '(k1*A)',
'ode_propensity_function': '(k1*A)',
'massaction': True,
'type': 'mass-action'
}
test_dict = self.valid_ma_reaction.to_dict()
self.assertIsInstance(test_dict, dict)
self.assertEqual(test_dict, test_json)
def test_to_dict__customized(self):
""" Test Reaction.to_dict with a customized reaction. """
test_json = {
'name': 'test_reaction',
'reactants': [{
'key': 'A',
'value': 1
}],
'products': [{
'key': 'B',
'value': 1
}],
'marate': None,
'annotation': None,
'propensity_function': '(k1*A)',
'ode_propensity_function': '(k1*A)',
'massaction': False,
'type': 'customized'
}
test_dict = self.valid_cp_reaction.to_dict()
self.assertIsInstance(test_dict, dict)
self.assertEqual(test_dict, test_json)
def test_validate__mass_action(self):
""" Test Reaction.validate for mass-action reactions. """
test_types = ["mass-action", "customized"]
test_massactions = [True, False]
for test_type in test_types:
for test_massaction in test_massactions:
with self.subTest(reaction_type=test_type,
massaction=test_massaction):
if test_type == "mass-action" and test_massaction:
continue
with self.assertRaises(ReactionError):
self.valid_ma_reaction.type = test_type
self.valid_ma_reaction.massaction = test_massaction
self.valid_ma_reaction.validate(coverage="all")
def test_validate__customized(self):
""" Test Reaction.validate for customized reactions. """
test_types = ["mass-action", "customized"]
test_massactions = [True, False]
for test_type in test_types:
for test_massaction in test_massactions:
with self.subTest(reaction_type=test_type,
massaction=test_massaction):
if test_type == "customized" and not test_massaction:
continue
with self.assertRaises(ReactionError):
self.valid_cp_reaction.type = test_type
self.valid_cp_reaction.massaction = test_massaction
self.valid_cp_reaction.validate(coverage="all")
def test_validate__invalid_name(self):
""" Test Reaction.validate with an invalid name. """
test_names = [None, "", 0]
for test_name in test_names:
with self.subTest(name=test_name):
with self.assertRaises(ReactionError):
self.valid_ma_reaction.name = test_name
self.valid_ma_reaction.validate(coverage="all")
def test_valdiate__invalid_reactants_and_products(self):
""" Test Reaction.validate with reactants and products both set to None or empty. """
test_reacs = [None, {}]
test_prods = [None, {}]
for test_reac in test_reacs:
for test_prod in test_prods:
with self.subTest(reactants=test_reac, products=test_prod):
with self.assertRaises(ReactionError):
self.valid_ma_reaction.reactants = test_reac
self.valid_ma_reaction.products = test_prod
self.valid_ma_reaction.validate(coverage="all")
def test_validate__reactants_invalid_keys(self):
""" Test Reaction.validate with reactants keyed with invalid keys. """
with self.assertRaises(ReactionError):
self.valid_ma_reaction.reactants = {1: 1}
self.valid_ma_reaction.validate(coverage="all")
def test_validate__reactants_invalid_values(self):
""" Test Reaction.validate with reactants containing invalid stoichiometry. """
with self.assertRaises(ReactionError):
self.valid_ma_reaction.reactants = {"A": "1"}
self.valid_ma_reaction.validate(coverage="all")
def test_validate__invalid_reactants(self):
""" Test Reaction.validate with non-dict reactants. """
test_reactants = [None, ["A", 1]]
for test_reactant in test_reactants:
with self.subTest(reactants=test_reactant):
with self.assertRaises(ReactionError):
self.valid_ma_reaction.reactants = test_reactant
self.valid_ma_reaction.validate(coverage="all")
def test_validate__prodects_invalid_keys(self):
""" Test Reaction.validate with products keyed with invalid keys. """
with self.assertRaises(ReactionError):
self.valid_ma_reaction.products = {1: 1}
self.valid_ma_reaction.validate(coverage="all")
def test_validate__products_invalid_values(self):
""" Test Reaction.validate with products containing invalid stoichiometry. """
with self.assertRaises(ReactionError):
self.valid_ma_reaction.products = {"B": "1"}
self.valid_ma_reaction.validate(coverage="all")
def test_validate__invalid_products(self):
""" Test Reaction.validate with non-dict products. """
test_products = [None, ["B", 1]]
for test_product in test_products:
with self.subTest(products=test_product):
with self.assertRaises(ReactionError):
self.valid_ma_reaction.products = test_product
self.valid_ma_reaction.validate(coverage="all")
def test_validate__invalid_propensity_function(self):
""" Test Reaction.validate with an invalid propensity function. """
test_pfs = [None, 20, 0.5, "", ["k1 * A * B"]]
for test_pf in test_pfs:
with self.subTest(propensity_function=test_pf):
with self.assertRaises(ReactionError):
self.valid_ma_reaction.propensity_function = test_pf
self.valid_ma_reaction.validate(coverage="all")
def test_validate__invalid_ode_propensity_function(self):
""" Test Reaction.validate with an invalid ode propensity function. """
test_opfs = [None, 20, 0.5, "", ["k1 * A * B"]]
for test_opf in test_opfs:
with self.subTest(ode_propensity_function=test_opf):
with self.assertRaises(ReactionError):
self.valid_ma_reaction.ode_propensity_function = test_opf
self.valid_ma_reaction.validate(coverage="all")
def test_validate__invalid_rate(self):
""" Test Reaction.validate with a rate that is an invalid type. """
test_rates = [20, 0.5, "", ["k1"]]
for test_rate in test_rates:
with self.subTest(rate=test_rate):
with self.assertRaises(ReactionError):
self.valid_ma_reaction.marate = test_rate
self.valid_ma_reaction.validate(coverage="all")
def test_validate__annotation_invalid_type(self):
""" Test Reaction.validate with an annotation of invalid type. """
test_annotations = [5, 0.1, ["g"]]
for test_annotation in test_annotations:
with self.subTest(annotation=test_annotation):
with self.assertRaises(ReactionError):
self.valid_ma_reaction.annotation = test_annotation
self.valid_ma_reaction.validate(coverage="all")
def test_comp_time_of_validate(self):
""" Check the computation time of validate. """
import time
from datetime import datetime
start = time.time()
self.valid_ma_reaction.validate(coverage="all")
tic = datetime.utcfromtimestamp(time.time() - start)
print(
f"Total time to run validate on a mass-action reaction: {tic.strftime('%M mins %S secs %f msecs')}"
)
start = time.time()
self.valid_cp_reaction.validate(coverage="all")
tic = datetime.utcfromtimestamp(time.time() - start)
print(
f"Total time to run validate on a customized reaction: {tic.strftime('%M mins %S secs %f msecs')}"
)
def test_constructor__rate_and_propensity_functions_are_none(self):
""" Test the Reaction constructor with rate and propensity functions set to None. """
with self.assertRaises(ReactionError):
Reaction(name="test_reaction",
reactants={"A": 1},
products={"B": 1})
