import classes

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

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9,\
                                                     atome10],\
                                                    [-0.55113, -0.42666,\
                                                     0.42666, 0.55113,\
                                                     -0.00484, -0.00359,\
                                                     -0.02253, -0.02253,\
                                                     -0.00484, -0.00359])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9,\
                                                     atome10],\
                                                    [0.55821, -0.42159,\
                                                     -0.42159, 0.55821,\
                                                     0.00442, -0.00082,\
                                                     0.02144, -0.02144,\
                                                     -0.00442, 0.00082])

HO = classes.Orbitale_moleculaire(-9.375688, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(0.488717, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('buta-1,3-diène', HO, BV)
