def two_two_reaction(
periodicity,
functional_group2,
functional_group2_2,
bond_order,
):
bond_order_key = frozenset({
type(functional_group2),
type(functional_group2_2),
})
position_matrix = get_position_matrix(
functional_group1=functional_group2,
functional_group2=functional_group2_2,
)
edge = MockEdge(0, periodicity)
return CaseData(
factory=stk.GenericReactionFactory(
bond_orders={
bond_order_key: bond_order,
},
),
construction_state=MockConstructionState(
edges=(edge, ),
edge_functional_groups={
0: (
functional_group2,
functional_group2_2,
),
},
position_matrix=position_matrix,
),
edge_group=stk.EdgeGroup(
edges=(edge, ),
),
reaction_result=ReactionResult(
new_atoms=(),
new_bonds=get_new_bonds(
functional_group1=functional_group2,
functional_group2=functional_group2_2,
order=bond_order,
periodicity=periodicity,
),
deleted_atoms=it.chain(
functional_group2.get_deleters(),
functional_group2_2.get_deleters(),
),
deleted_bonds=(),
),
)
def dative_reaction(
functional_group1,
functional_group1_2,
periodicity,
bond_order,
):
bond_order_key = frozenset({
type(functional_group1),
type(functional_group1_2),
})
edge = MockEdge(0, periodicity)
return CaseData(
factory=stk.DativeReactionFactory(
stk.GenericReactionFactory(
bond_orders={
bond_order_key: bond_order,
},
)
),
construction_state=MockConstructionState(
edges=(edge, ),
edge_functional_groups={
0: (
functional_group1,
functional_group1_2,
)
}
),
edge_group=stk.EdgeGroup(
edges=(edge, )
),
reaction_result=ReactionResult(
new_atoms=(),
new_bonds=get_new_bonds(
functional_group1=functional_group1,
functional_group2=functional_group1_2,
order=bond_order,
periodicity=periodicity,
),
deleted_atoms=it.chain(
functional_group1.get_deleters(),
functional_group1_2.get_deleters(),
),
deleted_bonds=(),
),
)