av4_atomdict.py

class atom_dictionary:
    ATM = {}

    ATM["h"] = 1; ATM["h1"] = 1; ATM["h2"] = 1; ATM["h3"] = 1; ATM["h4"] = 1; ATM["h5"] = 1; ATM["h6"] = 1; ATM["h7"] = 1;
    ATM["h8"] = 1; ATM["h1*"] = 1; ATM["h2*"] = 1; ATM["h3*"] = 1; ATM["h4*"] = 1; ATM["h5*"] = 1; ATM["h6*"] = 1;
    ATM["h7*"] = 1; ATM["h8*"] = 1; ATM["hg"] = 1; ATM["hxt"] = 1; ATM["hz1"] = 1; ATM["hz2"] = 1; ATM["he2"] = 1;
    ATM["d"] = 1

    ATM["c"] = 2; ATM["c1"] = 2; ATM["c2"] = 2; ATM["c3"] = 2; ATM["c4"] = 2; ATM["c5"] = 2; ATM["c6"] = 2; ATM["c7"] = 2;
    ATM["c8"] = 2; ATM["c1*"] = 2; ATM["c2*"] = 2; ATM["c3*"] = 2; ATM["c4*"] = 2; ATM["c5*"] = 2; ATM["c7*"] = 2;
    ATM["c8*"] = 2; ATM["cb"] = 2; ATM["ca"] = 2; ATM["ce"] = 2; ATM["cg"] = 2; ATM["cd"] = 2; ATM["cd1"] = 2;
    ATM["cd2"] = 2;

    ATM["n"] = 3; ATM["n1"] = 3; ATM["n2"] = 3; ATM["n3"] = 3; ATM["n4"] = 3; ATM["n5"] = 3; ATM["n6"] = 3;
    ATM["n7"] = 3; ATM["n8"] = 3; ATM["nz"] = 3;

    ATM["o"] = 4; ATM["o1"] = 4; ATM["o2"] = 4; ATM["o3"] = 4; ATM["o4"] = 4; ATM["o5"] = 4; ATM["o6"] = 4;
    ATM["o7"] = 4; ATM["o8"] = 4; ATM["o1*"] = 4; ATM["o2*"] = 4; ATM["o3*"] = 4; ATM["o4*"] = 4; ATM["o5*"] = 4;
    ATM["o6*"] = 4; ATM["o7*"] = 4; ATM["o8*"] = 4; ATM["oe1"] = 4; ATM["oe2"] = 4; ATM["cd1"] = 4; ATM["oxt"] = 4;


    ATM["f"] = 5; ATM["cl"] = 5; ATM["i"] = 5; ATM["br"] = 5;
    
    ATM["p"] = 6; ATM["s"] = 6; # FIXME S is not really equal to P
     

    
    ATM["b"] = 7; ATM["xx"] = 7; ATM["mg"] = 7; ATM["zn"] = 7; ATM["fe"] = 7; ATM["se"] = 7; ATM["v"] = 7; ATM["sg"] = 7;
    ATM['ni'] = 7; ATM['co'] = 7; ATM['as'] = 7; ATM['ru']=7; ATM['mn'] = 7; ATM['mo'] = 7; ATM['re'] = 7; ATM['si'] = 7;