import classes

atome1 = classes.Atome('C',1, [2,2,4,5])
atome2 = classes.Atome('C',2, [1,1,3,6])
atome3 = classes.Atome('C',3, [2,7,8,9])
atome4 = classes.Atome('C',4, [1,13,14,15])
atome5 = classes.Atome('H',5, [1])
atome6 = classes.Atome('C',6, [2,10,11,12])
atome7 = classes.Atome('H',7, [3])
atome8 = classes.Atome('H',8, [3])
atome9 = classes.Atome('H',9, [3])
atome10 = classes.Atome('H',10, [6])
atome11 = classes.Atome('H',11, [6])
atome12 = classes.Atome('H',12, [6])
atome13 = classes.Atome('H',13, [4])
atome14 = classes.Atome('H',14, [4])
atome15 = classes.Atome('H',15, [4])


tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9,\
                                                     atome10, atome11, atome12,\
                                                     atome13, atome14, atome15],\
                                                    [0.63170, 0.58977,\
                                                     -0.14541, -0.16479,\
                                                     0, -0.16386,\
                                                     0, -0.16280,\
                                                     0.16280, 0,\
                                                     -0.17071, 0.17071,\
                                                     0, -0.18260,\
                                                     0.18260])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9,\
                                                     atome10, atome11, atome12,\
                                                     atome13, atome14, atome15],\
                                                    [0.66409, -0.65581,\
                                                     -0.04296, 0.04602,\
                                                     0, -0.05137,\
                                                     0, 0.14096,\
                                                     -0.14096, 0,\
                                                     0.13983, -0.13983,\
                                                     0, -0.14740,\
                                                     0.14740])

HO = classes.Orbitale_moleculaire(-9.225481, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(1.201655, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('2-méthylbut-2-ène', HO, BV)