import classes

atome1 = classes.Atome('O',1, [2,2])
atome2 = classes.Atome('C',2, [1,1,3,7])
atome3 = classes.Atome('C',3, [2,4,5,6])
atome4 = classes.Atome('H',4, [3])
atome5 = classes.Atome('H',5, [3])
atome6 = classes.Atome('H',6, [3])
atome7 = classes.Atome('C',7, [2,8,8,9])
atome8 = classes.Atome('C',8, [7,7,10,11])
atome9 = classes.Atome('H',9, [7])
atome10 = classes.Atome('H',10, [8])
atome11 = classes.Atome('H',11, [8])



tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9,\
                                                     atome10, atome11],\
                                                    [0.75134, -0.23723,\
                                                     0.30527, 0.09113,\
                                                     0.06869, 0.06869,\
                                                     0.32672, -0.12951,\
                                                     -0.15526, -0.09673,\
                                                     0.15381])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9,\
                                                     atome10, atome11],\
                                                    [0.41649, -0.48451,\
                                                     -0.00649, 0,\
                                                     0.09388, -0.09388,\
                                                     -0.44475, 0.61345,\
                                                     0, 0,\
                                                     0])

HO = classes.Orbitale_moleculaire(-10.635304, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(-0.045171, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('CH2=CH-CO-CH3', HO, BV)