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('C',7, [2,11,12,13])
atome8 = classes.Atome('C',8, [3,14,15,16])
atome9 = classes.Atome('H',9, [4])
atome10 = classes.Atome('H',10, [4])
atome11 = classes.Atome('H',11, [7])
atome12 = classes.Atome('H',12, [7])
atome13 = classes.Atome('H',13, [7])
atome14 = classes.Atome('H',14, [8])
atome15 = classes.Atome('H',15, [8])
atome16 = classes.Atome('H',16, [8])


tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9,\
                                                     atome10, atome11, atome12,\
                                                     atome13, atome14, atome15,\
                                                     atome16],\
                                                    [0.52717, 0.40466,\
                                                     -0.38070, -0.48170,\
                                                     -0.01948, 0.00034,\
                                                     -0.10706, 0.10847,\
                                                     -0.01948, 0.00034,\
                                                     0.02570, 0.11113,\
                                                     -0.11058, 0.02570,\
                                                     0.11113, -0.11058])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9,\
                                                     atome10, atome11, atome12,\
                                                     atome13, atome14, atome15,\
                                                     atome16],\
                                                    [0.52802, -0.42373,\
                                                     -0.39464, 0.47966,\
                                                     -0.01201, 0.00309,\
                                                     -0.02151, -0.02893,\
                                                     0.01201, -0.00309,\
                                                     0.00173, -0.08000,\
                                                     0.09313, -0.00173,\
                                                     0.08000, -0.09313])

HO = classes.Orbitale_moleculaire(-9.219494, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(0.667768, tableau_coeffs_BV, 'BV')

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