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av2_atomdict.py
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av2_atomdict.py
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class atom_dictionary:
LIG = {}
LIG["h"] = 1; LIG["h1"] = 1; LIG["h2"] = 1; LIG["h3"] = 1; LIG["h4"] = 1; LIG["h5"] = 1; LIG["h6"] = 1; LIG["h7"] = 1;
LIG["h8"] = 1; LIG["h1*"] = 1; LIG["h2*"] = 1; LIG["h3*"] = 1; LIG["h4*"] = 1; LIG["h5*"] = 1; LIG["h6*"] = 1;
LIG["h7*"] = 1; LIG["h8*"] = 1; LIG["hg"] = 1; LIG["hxt"] = 1; LIG["hz1"] = 1; LIG["hz2"] = 1; LIG["he2"] = 1;
LIG["d"] = 1
LIG["b"] = 5
LIG["c"] = 6; LIG["c1"] = 6; LIG["c2"] = 6; LIG["c3"] = 6; LIG["c4"] = 6; LIG["c5"] = 6; LIG["c6"] = 6; LIG["c7"] = 6;
LIG["c8"] = 6; LIG["c1*"] = 6; LIG["c2*"] = 6; LIG["c3*"] = 6; LIG["c4*"] = 6; LIG["c5*"] = 6; LIG["c7*"] = 6;
LIG["c8*"] = 6; LIG["cb"] = 6; LIG["ca"] = 6; LIG["ce"] = 6; LIG["cg"] = 6; LIG["cd"] = 6; LIG["cd1"] = 6;
LIG["cd2"] = 6;
LIG["n"] = 7; LIG["n1"] = 7; LIG["n2"] = 7; LIG["n3"] = 7; LIG["n4"] = 7; LIG["n5"] = 7; LIG["n6"] = 7;
LIG["n7"] = 7; LIG["n8"] = 7; LIG["nz"] = 7;
LIG["o"] = 8; LIG["o1"] = 8; LIG["o2"] = 8; LIG["o3"] = 8; LIG["o4"] = 8; LIG["o5"] = 8; LIG["o6"] = 8;
LIG["o7"] = 8; LIG["o8"] = 8; LIG["o1*"] = 8; LIG["o2*"] = 8; LIG["o3*"] = 8; LIG["o4*"] = 8; LIG["o5*"] = 8;
LIG["o6*"] = 8; LIG["o7*"] = 8; LIG["o8*"] = 8; LIG["oe1"] = 8; LIG["oe2"] = 8; LIG["cd1"] = 8; LIG["oxt"] = 8;
LIG["f"] = 9; LIG["p"] = 7.2; LIG["s"] = 8.2; LIG["sg"] = 8.2; LIG["cl"] = 9.2; LIG["v"] = 12; LIG["se"] = 8.4;
LIG["br"] = 9.4; LIG["i"] = 9.6
REC = {}
REC["h"] = 21 ; REC["h1"] = 21; REC["h2"] = 21; REC["h3"] = 21; REC["h4"] = 21; REC["h5"] = 21; REC["h6"] = 21;
REC["h7"] = 21; REC["h8"] = 21; REC["h1*"] = 21; REC["h2*"] = 21; REC["h3*"] = 21; REC["h4*"] = 21; REC["h5*"] = 21;
REC["h6*"] = 21; REC["h7*"] = 21; REC["h8*"] = 21; REC["hg"] = 21; REC["hxt"] = 21; REC["hz1"] = 21; REC["hz2"] = 21;
REC["he2"] = 21; REC["d"] = 21
REC["b"] = 5
REC["c"] = 26; REC["c1"] = 26; REC["c2"] = 26; REC["c3"] = 26; REC["c4"] = 26; REC["c5"] = 26; REC["c6"] = 26;
REC["c7"] = 26; REC["c8"] = 26; REC["c1*"] = 26; REC["c2*"] = 26; REC["c3*"] = 26; REC["c4*"] = 26; REC["c5*"] = 26;
REC["c7*"] = 26; REC["c8*"] = 26; REC["cb"] = 26; REC["ca"] = 26; REC["ce"] = 26; REC["cg"] = 26; REC["cd"] = 26;
REC["cd1"] = 26; REC["cd2"] = 26;
REC["n"] = 27; REC["n1"] = 27; REC["n2"] = 27; REC["n3"] = 27; REC["n4"] = 27; REC["n5"] = 27; REC["n6"] = 27;
REC["n7"] = 27; REC["n8"] = 27; REC["nz"] = 27;
REC["o"] = 28; REC["o1"] = 28; REC["o2"] = 28; REC["o3"] = 28; REC["o4"] = 28; REC["o5"] = 28; REC["o6"] = 28;
REC["o7"] = 28; REC["o8"] = 28; REC["o1*"] = 28; REC["o2*"] = 28; REC["o3*"] = 28; REC["o4*"] = 28; REC["o5*"] = 28;
REC["o6*"] = 28; REC["o7*"] = 28; REC["o8*"] = 28; REC["oe1"] = 28; REC["oe2"] = 28; REC["cd1"] = 28; REC["oxt"] = 28;
REC["f"] = 29; REC["p"] = 27.2; REC["s"] = 28.2; REC["sg"] = 28.2; REC["cl"] = 29.2; REC["v"] = 32; REC["se"] = 28.4;
REC["br"] = 29.4; REC["i"] = 29.6