def test_multiple_options(self):
@register_reaction_mechanism([requirement1], True)
def a(r, c):
return ["a"]
@register_reaction_mechanism([requirement1], True)
def b(r, c):
return ["b"]
# The order is not guaranteed, but it should equal one of them.
# This will be fixed once ordering is worked out.
assert react(None, None, True) in (["a"], ["b"])
def test_multiple_options(self):
@register_reaction_mechanism([requirement1], True)
def a(r, c):
return ["a"]
@register_reaction_mechanism([requirement1], True)
def b(r, c):
return ["b"]
# The order is not guaranteed, but it should equal one of them.
# This will be fixed once ordering is worked out.
assert react(None, None, True) in (["a"], ["b"])
def test_multiple_options_some_invalid(self):
@register_reaction_mechanism([requirement1], True)
def a(r, c):
return ["a"]
@register_reaction_mechanism([requirement1], True)
def b(r, c):
return ["b"]
@register_reaction_mechanism([requirement2], True)
def c(r, c_):
return ["c"]
assert react(None, None, True) in (["a"], ["b"])
def test_multiple_options_some_invalid(self):
@register_reaction_mechanism([requirement1], True)
def a(r, c):
return ["a"]
@register_reaction_mechanism([requirement1], True)
def b(r, c):
return ["b"]
@register_reaction_mechanism([requirement2], True)
def c(r, c_):
return ["c"]
assert react(None, None, True) in (["a"], ["b"])
def test_simple_acid_base_reaction():
acid = Molecule(
{'a1': 'H', 'a2': 'H', 'a3': 'H', 'a4': 'O'},
{'b1': {'nodes': ('a1', 'a4'), 'order': 1},
'b2': {'nodes': ('a2', 'a4'), 'order': 1},
'b3': {'nodes': ('a3', 'a4'), 'order': 1}
},
**{'id': 'Hydronium'}
)
base = Molecule(
{'a1': 'H', 'a2': 'O'},
{'b1': {'nodes': ('a1', 'a2'), 'order': 1}},
**{'id': 'Hydroxide'}
)
conditions = {
'pkas': {'Hydronium': -1.74, 'Hydroxide': 15.7},
'pka_points': {'Hydronium': 'a1', 'Hydroxide': 'a2'}
}
products = react([acid, base], conditions)
conjugate_acid = Molecule(
{'a1': 'H', 'a2': 'H', 'a3': 'O'},
{'b1': {'nodes': ('a1', 'a3'), 'order': 1},
'b2': {'nodes': ('a2', 'a3'), 'order': 1}
}
)
conjugate_base = Molecule(
{'a1': 'H', 'a2': 'H', 'a3': 'O'},
{'b1': {'nodes': ('a1', 'a3'), 'order': 1},
'b2': {'nodes': ('a2', 'a3'), 'order': 1}
}
)
assert products[0] == conjugate_acid
assert products[1] == conjugate_base
# Determining the salt isn't implemented
assert products[2] is None
def test_single_option(self):
@register_reaction_mechanism([requirement1], True)
def a(r, c):
return ["Hello, world!"]
assert react(None, None, True) == ["Hello, world!"]
def test_single_option(self):
@register_reaction_mechanism([requirement1], True)
def a(r, c):
return ["Hello, world!"]
assert react(None, None, True) == ["Hello, world!"]
