def test_attack_cost():
subst_centers = get_substitution_centres(reactant=reac_complex,
bond_rearrangement=bond_rearr,
shift_factor=2)
atoms = [
Atom('F', -2.99674, -0.35248, 0.17493),
Atom('Cl', 1.63664, 0.02010, -0.05829),
Atom('C', -0.14524, -0.00136, 0.00498),
Atom('H', -0.52169, -0.54637, -0.86809),
Atom('H', -0.45804, -0.50420, 0.92747),
Atom('H', -0.51166, 1.03181, -0.00597)
]
ideal_complex = ReactantComplex(f, ch3cl)
ideal_complex.set_atoms(atoms)
attack_cost = substitution.attack_cost(reac_complex,
subst_centers,
attacking_mol_idx=0)
ideal_attack_cost = substitution.attack_cost(ideal_complex,
subst_centers,
attacking_mol_idx=0)
# The cost function should be larger for the randomly located reaction
# complex compared to the ideal
assert attack_cost > ideal_attack_cost
def test_attack_cost():
subst_centers = substitution.get_substitution_centres(reactant=reac_complex,
bond_rearrangement=bond_rearr,
shift_factor=2)
ideal_complex = ReactantComplex(f, ch3cl)
ideal_complex.set_atoms(atoms=xyz_file_to_atoms(os.path.join(here, 'data', 'sn2_reac_complex.xyz')))
attack_cost = substitution.attack_cost(reac_complex, subst_centers, attacking_mol_idx=0)
ideal_attack_cost = substitution.attack_cost(ideal_complex, subst_centers, attacking_mol_idx=0)
# The cost function should be larger for the randomly located reaction complex compared to the ideal
assert attack_cost > ideal_attack_cost