def test_fit_benz_clust(benz_clust_char):
sample_point = Atom("", 0, 0, 0)
sample_point2 = Atom("", 0.1, 0, 0)
sample_point.es = 0
sample_point2.es = 0
fi.fit_points(benz_clust_char, None, Mol([sample_point, sample_point2]))
return
def test_fit_benz_clust_shell(benz_clust_char):
sample_point = Atom("", 0, 0, 0)
sample_point2 = Atom("", 0.1, 0, 0)
sample_point.es = 0
sample_point2.es = 0
fixed_atoms = benz_clust_char.select(0)
var_atoms = Mol([i for i in benz_clust_char if i not in fixed_atoms])
fi.fit_points(var_atoms, fixed_atoms, Mol([sample_point, sample_point2]))
return
def test_fit_to_pot(benz_pot_cub, benz_clust_char):
print(benz_pot_cub.grid)
sample_point = Atom("", 0, 0, 0)
sample_point.es = 0.17671
print(benz_clust_char.es_pot([0, 0, 0]))
fixed_atoms = benz_clust_char.select(0)
var_atoms = Mol([i for i in benz_clust_char if i not in fixed_atoms])
fi.fit_points(var_atoms, fixed_atoms, Mol([sample_point]))
out_clust = var_atoms + fixed_atoms
print(out_clust.es_pot([0, 0, 0]))
return